methyl 3-(7-chloro-4-hydroxy-2-oxo-2H-pyrido[1,2-a]pyrimidin-3-yl)-3-cyclohexylpropanoate
PubChem CID: 135636549
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| Compound Synonyms | methyl 3-(7-chloro-4-hydroxy-2-oxo-2H-pyrido[1,2-a]pyrimidin-3-yl)-3-cyclohexylpropanoate, STL409903, AKOS025253868, AKOS032418373, methyl 3-(7-chloro-2-hydroxy-4-oxo-4H-pyrido[1,2-a]pyrimidin-3-yl)-3-cyclohexylpropanoate |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 79.2 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1C(CC2CCCCC2)CCC2CCCCC21 |
| Np Classifier Class | Pyridine alkaloids |
| Deep Smiles | COC=O)CCccO)ncnc6=O))cccc6))Cl))))))))CCCCCC6 |
| Heavy Atom Count | 25.0 |
| Classyfire Class | Pyridopyrimidines |
| Scaffold Graph Node Level | OC1C(CC2CCCCC2)CNC2CCCCN21 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 702.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | methyl 3-(7-chloro-2-hydroxy-4-oxopyrido[1,2-a]pyrimidin-3-yl)-3-cyclohexylpropanoate |
| Veber Rule | True |
| Classyfire Superclass | Organoheterocyclic compounds |
| Xlogp | 2.9 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C18H21ClN2O4 |
| Scaffold Graph Node Bond Level | O=c1c(CC2CCCCC2)cnc2ccccn12 |
| Inchi Key | YAZLCRDQDWWPDS-UHFFFAOYSA-N |
| Silicos It Class | Moderately soluble |
| Rotatable Bond Count | 5.0 |
| Synonyms | cyclohexylpropanoate |
| Esol Class | Soluble |
| Functional Groups | COC(C)=O, c=O, cCl, cO, cn(c)c, cnc |
| Compound Name | methyl 3-(7-chloro-4-hydroxy-2-oxo-2H-pyrido[1,2-a]pyrimidin-3-yl)-3-cyclohexylpropanoate |
| Exact Mass | 364.119 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 364.119 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 364.8 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C18H21ClN2O4/c1-25-15(22)9-13(11-5-3-2-4-6-11)16-17(23)20-14-8-7-12(19)10-21(14)18(16)24/h7-8,10-11,13,23H,2-6,9H2,1H3 |
| Smiles | COC(=O)CC(C1CCCCC1)C2=C(N=C3C=CC(=CN3C2=O)Cl)O |
| Np Classifier Biosynthetic Pathway | Alkaloids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Nicotinic acid alkaloids |
- 1. Outgoing r'ship
FOUND_INto/from Cyperus Difformis (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2017.1413956