N-[(4-Amino-2-methylpyrimidin-5-yl)methyl]-N-[(Z)-3-[3-(4-chlorophenyl)-3-oxopropyl]sulfanyl-5-hydroxypent-2-en-2-yl]formamide
PubChem CID: 3037650
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| Compound Synonyms | 42282-42-8, N-[(4-Amino-2-methylpyrimidin-5-yl)methyl]-N-[(Z)-3-[3-(4-chlorophenyl)-3-oxopropyl]sulfanyl-5-hydroxypent-2-en-2-yl]formamide, hydrochloride, MB 5, MB-5, S-(beta-p-Chloropropiophenone)-thiamine hydrochloride |
|---|---|
| Ghose Rule | False |
| 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))Cl.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 | 599.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | N-[(4-amino-2-methylpyrimidin-5-yl)methyl]-N-[(Z)-3-[3-(4-chlorophenyl)-3-oxopropyl]sulfanyl-5-hydroxypent-2-en-2-yl]formamide, hydrochloride |
| Veber Rule | True |
| Classyfire Superclass | Organic oxygen compounds |
| Gsk 4 400 Rule | False |
| Molecular Formula | C21H26Cl2N4O3S |
| Scaffold Graph Node Bond Level | O=C(CCSC=CNCc1cncnc1)c1ccccc1 |
| Inchi Key | JGEXGCWUJFSSPR-VSOKSMTPSA-N |
| Silicos It Class | Moderately soluble |
| Rotatable Bond Count | 10.0 |
| Synonyms | mb-5 |
| Esol Class | Moderately soluble |
| Functional Groups | CO, CS/C(C)=C(/C)N(C)C=O, Cl, cC(C)=O, cCl, cN, cnc |
| Compound Name | N-[(4-Amino-2-methylpyrimidin-5-yl)methyl]-N-[(Z)-3-[3-(4-chlorophenyl)-3-oxopropyl]sulfanyl-5-hydroxypent-2-en-2-yl]formamide, hydrochloride |
| Exact Mass | 484.11 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 484.11 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 485.4 |
| 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/C21H25ClN4O3S.ClH/c1-14(26(13-28)12-17-11-24-15(2)25-21(17)23)20(7-9-27)30-10-8-19(29)16-3-5-18(22)6-4-16, /h3-6,11,13,27H,7-10,12H2,1-2H3,(H2,23,24,25), 1H/b20-14-, |
| Smiles | CC1=NC=C(C(=N1)N)CN(C=O)/C(=C(/CCO)\SCCC(=O)C2=CC=C(C=C2)Cl)/C.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