N-((4-Amino-2-methyl-5-pyrimidinyl)methyl)-N-(4-hydroxy-1-methyl-2-((3-(4-methylphenyl)-3-oxopropyl)thio)-1-butenyl)formamide, monohydrochloride
PubChem CID: 3037648
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| Compound Synonyms | 42207-96-5, N-[(4-Amino-2-methylpyrimidin-5-yl)methyl]-N-[(Z)-5-hydroxy-3-[3-(4-methylphenyl)-3-oxopropyl]sulfanylpent-2-en-2-yl]formamide, hydrochloride, MB 3, S-(beta-p-Methylpropiophenone)thiamine, ZJZCTCNQTXBBFZ-PLMZOXRSSA-N, N-((4-Amino-2-methyl-5-pyrimidinyl)methyl)-N-(4-hydroxy-1-methyl-2-((3-(4-methylphenyl)-3-oxopropyl)thio)-1-butenyl)formamide, monohydrochloride |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 135.0 |
| Hydrogen Bond Donor Count | 3.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC(CCCCCCCC1CCCCC1)C1CCCCC1 |
| Deep Smiles | OCC/C=C/NCccncnc6N)))C))))))C=O)))C))/SCCC=O)cccccc6))C.Cl |
| Heavy Atom Count | 31.0 |
| Classyfire Class | Organooxygen compounds |
| Scaffold Graph Node Level | OC(CCSCCNCC1CNCNC1)C1CCCCC1 |
| Classyfire Subclass | Carbonyl compounds |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 593.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | N-[(4-amino-2-methylpyrimidin-5-yl)methyl]-N-[(Z)-5-hydroxy-3-[3-(4-methylphenyl)-3-oxopropyl]sulfanylpent-2-en-2-yl]formamide, hydrochloride |
| Veber Rule | True |
| Classyfire Superclass | Organic oxygen compounds |
| Gsk 4 400 Rule | False |
| Molecular Formula | C22H29ClN4O3S |
| Scaffold Graph Node Bond Level | O=C(CCSC=CNCc1cncnc1)c1ccccc1 |
| Inchi Key | ZJZCTCNQTXBBFZ-PLMZOXRSSA-N |
| Silicos It Class | Moderately soluble |
| Rotatable Bond Count | 10.0 |
| Synonyms | mb-3 |
| Esol Class | Soluble |
| Functional Groups | CO, CS/C(C)=C(/C)N(C)C=O, Cl, cC(C)=O, cN, cnc |
| Compound Name | N-((4-Amino-2-methyl-5-pyrimidinyl)methyl)-N-(4-hydroxy-1-methyl-2-((3-(4-methylphenyl)-3-oxopropyl)thio)-1-butenyl)formamide, monohydrochloride |
| Exact Mass | 464.165 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 464.165 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 465.0 |
| Gi Absorption | False |
| Covalent Unit Count | 2.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 1.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C22H28N4O3S.ClH/c1-15-4-6-18(7-5-15)20(29)9-11-30-21(8-10-27)16(2)26(14-28)13-19-12-24-17(3)25-22(19)23, /h4-7,12,14,27H,8-11,13H2,1-3H3,(H2,23,24,25), 1H/b21-16-, |
| Smiles | CC1=CC=C(C=C1)C(=O)CCS/C(=C(/C)\N(CC2=CN=C(N=C2N)C)C=O)/CCO.Cl |
| Np Classifier Biosynthetic Pathway | Alkaloids |
| Defined Bond Stereocenter Count | 1.0 |
| Egan Rule | True |
- 1. Outgoing r'ship
FOUND_INto/from Ipomoea Muricata (Plant) Rel Props:Reference:ISBN:9788185042138 - 2. Outgoing r'ship
FOUND_INto/from Ipomoea Turbinata (Plant) Rel Props:Reference:ISBN:9788185042138