Glycosmicine
PubChem CID: 11788
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| Compound Synonyms | 604-50-2, Glycosmicine, 1-methylquinazoline-2,4(1H,3H)-dione, 1-Methyl-2,4(1H,3H)-quinazolinedione, 1-methylquinazoline-2,4-dione, 2,4(1H,3H)-QUINAZOLINEDIONE, 1-METHYL-, NSC 401254, Methyl-1 (1H,3H)quinazolinedione-2,4, MFCD00731030, Methyl-1 (1H,3H)quinazolinedione-2,4 [French], DTXSID20209154, NSC401254, 1,2,3,4-tetrahydro-1-methyl-2,4-dioxoquinazoline, SCHEMBL5033267, DTXCID40131645, 1-Methyl-2,3H)-Quinazolinedione, ALBB-019518, 2,3H)-Quinazolinedione, 1-methyl-, AKOS000266261, CCG-344340, DS-4731, NSC-401254, SY086690, 1-METHYL-3H-QUINAZOLINE-2,4-DIONE, DB-072797, CS-0151121, quinazoline-2,4(1H,3H)-dione, 1-methyl-, C75825, AG-690/33347036, SR-01000467676, SR-01000467676-1 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 49.4 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CC(C)C2CCCCC2C1 |
| Np Classifier Class | Quinazoline alkaloids |
| Deep Smiles | O=c[nH]c=O)ncc6cccc6))))))C |
| Heavy Atom Count | 13.0 |
| Classyfire Class | Diazanaphthalenes |
| Scaffold Graph Node Level | OC1NC(O)C2CCCCC2N1 |
| Classyfire Subclass | Benzodiazines |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 252.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 1-methylquinazoline-2,4-dione |
| Veber Rule | True |
| Classyfire Superclass | Organoheterocyclic compounds |
| Xlogp | 0.3 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C9H8N2O2 |
| Scaffold Graph Node Bond Level | O=c1[nH]c(=O)c2ccccc2[nH]1 |
| Inchi Key | RWFOOMQYIRITHL-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 0.0 |
| Synonyms | 4-methyl-2,4-dioxo-quinazolin(glycosmicine), glycosmicine |
| Esol Class | Very soluble |
| Functional Groups | c=O, c[nH]c, cn(c)C |
| Compound Name | Glycosmicine |
| Exact Mass | 176.059 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 176.059 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 176.17 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C9H8N2O2/c1-11-7-5-3-2-4-6(7)8(12)10-9(11)13/h2-5H,1H3,(H,10,12,13) |
| Smiles | CN1C2=CC=CC=C2C(=O)NC1=O |
| Np Classifier Biosynthetic Pathway | Alkaloids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Anthranilic acid alkaloids |
- 1. Outgoing r'ship
FOUND_INto/from Glycosmis Pentaphylla (Plant) Rel Props:Reference:ISBN:9788172360818