methyl (3S)-3-(4-chlorophenyl)-3-(2-hydroxy-4-oxopyrido[1,2-a]pyrimidin-3-yl)propanoate

C18H15ClN2O4 — CID 136676684

IUPACmethyl (3S)-3-(4-chlorophenyl)-3-(2-hydroxy-4-oxopyrido[1,2-a]pyrimidin-3-yl)propanoate
SMILESCOC(=O)C[C@@H](c1ccc(Cl)cc1)c1c(O)nc2ccccn2c1=O
InChIInChI=1S/C18H15ClN2O4/c1-25-15(22)10-13(11-5-7-12(19)8-6-11)16-17(23)20-14-4-2-3-9-21(14)18(16)24/h2-9,13,23H,10H2,1H3/t13-/m0/s1
InChIKeyMVDHFQLMBVLTNQ-ZDUSSCGKSA-N
MW358.78 g/mol
LogP2.75
Rot. Bonds4

About methyl (3S)-3-(4-chlorophenyl)-3-(2-hydroxy-4-oxopyrido[1,2-a]pyrimidin-3-yl)propanoate

methyl (3S)-3-(4-chlorophenyl)-3-(2-hydroxy-4-oxopyrido[1,2-a]pyrimidin-3-yl)propanoate (PubChem CID 136676684) has the molecular formula C18H15ClN2O4 and a molecular weight of 358.78 g/mol. Its IUPAC name is methyl (3S)-3-(4-chlorophenyl)-3-(2-hydroxy-4-oxopyrido[1,2-a]pyrimidin-3-yl)propanoate.

Molecular Properties

Compound Namemethyl (3S)-3-(4-chlorophenyl)-3-(2-hydroxy-4-oxopyrido[1,2-a]pyrimidin-3-yl)propanoate
PubChem CID136676684
Molecular FormulaC18H15ClN2O4
Molecular Weight358.78 g/mol
Exact Mass358.07
IUPAC Namemethyl (3S)-3-(4-chlorophenyl)-3-(2-hydroxy-4-oxopyrido[1,2-a]pyrimidin-3-yl)propanoate
SMILESCOC(=O)C[C@@H](c1ccc(Cl)cc1)c1c(O)nc2ccccn2c1=O
InChIInChI=1S/C18H15ClN2O4/c1-25-15(22)10-13(11-5-7-12(19)8-6-11)16-17(23)20-14-4-2-3-9-21(14)18(16)24/h2-9,13,23H,10H2,1H3/t13-/m0/s1
InChIKeyMVDHFQLMBVLTNQ-ZDUSSCGKSA-N
XLogP2.75
TPSA80.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.78
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

methyl (3R)-3-(2-fluorophenyl)-3-(2-hydroxy-4-oxopyrido[1,2-a]pyrimidin-3-yl)propanoate
CID 136676762
methyl (3S)-3-(2-hydroxy-4-oxopyrido[1,2-a]pyrimidin-3-yl)-3-[3-methoxy-4-(2-methylprop-2-enoxy)phenyl]propanoate
CID 136676505
(3R)-3-(4-chlorophenyl)-N-[2-(3,4-dihydroxyphenyl)ethyl]-3-(2-hydroxy-4-oxopyrido[1,2-a]pyrimidin-3-yl)propanamide
CID 136699420
methyl (3R)-3-(7-chloro-2-hydroxy-4-oxopyrido[1,2-a]pyrimidin-3-yl)-3-(furan-2-yl)propanoate
CID 136699483
methyl 3-cyclohexyl-3-(2-hydroxy-4-oxopyrido[1,2-a]pyrimidin-3-yl)propanoate
CID 135636542
methyl (3S)-3-(2-hydroxy-4-oxopyrido[1,2-a]pyrimidin-3-yl)-3-(6-methoxy-4-oxochromen-3-yl)propanoate
CID 136676501
methyl (3R)-3-(2-hydroxy-4-oxopyrido[1,2-a]pyrimidin-3-yl)-3-(6-methoxy-4-oxochromen-3-yl)propanoate
CID 136676500
methyl 3-[2-hydroxy-4-oxo-7-(trifluoromethyl)pyrido[1,2-a]pyrimidin-3-yl]-3-(4-methoxyphenyl)propanoate
CID 135636591
methyl 3-(2-hydroxy-4-oxopyrido[1,2-a]pyrimidin-3-yl)-3-(6-oxo-5H-[1,3]dioxolo[4,5-g]quinolin-7-yl)propanoate
CID 135639646
methyl (3R)-3-(2-hydroxy-4-oxopyrido[1,2-a]pyrimidin-3-yl)-3-(6-oxo-5H-[1,3]dioxolo[4,5-g]quinolin-7-yl)propanoate
CID 136676601
N-[(1S)-1-(1H-benzimidazol-2-yl)-2-methylpropyl]-3-(2-hydroxy-4-oxopyrido[1,2-a]pyrimidin-3-yl)-3-(4-methoxyphenyl)propanamide
CID 163355698
N-[2-(3,4-dihydroxyphenyl)ethyl]-3-(2-hydroxy-4-oxopyrido[1,2-a]pyrimidin-3-yl)-3-(3-methoxy-4-propan-2-yloxyphenyl)propanamide
CID 135639662

Frequently Asked Questions

What is the IUPAC name of methyl (3S)-3-(4-chlorophenyl)-3-(2-hydroxy-4-oxopyrido[1,2-a]pyrimidin-3-yl)propanoate?
The IUPAC name of methyl (3S)-3-(4-chlorophenyl)-3-(2-hydroxy-4-oxopyrido[1,2-a]pyrimidin-3-yl)propanoate (CID 136676684) is methyl (3S)-3-(4-chlorophenyl)-3-(2-hydroxy-4-oxopyrido[1,2-a]pyrimidin-3-yl)propanoate.
What is the SMILES notation for methyl (3S)-3-(4-chlorophenyl)-3-(2-hydroxy-4-oxopyrido[1,2-a]pyrimidin-3-yl)propanoate?
The canonical SMILES for methyl (3S)-3-(4-chlorophenyl)-3-(2-hydroxy-4-oxopyrido[1,2-a]pyrimidin-3-yl)propanoate is COC(=O)C[C@@H](c1ccc(Cl)cc1)c1c(O)nc2ccccn2c1=O.
What is the InChIKey of methyl (3S)-3-(4-chlorophenyl)-3-(2-hydroxy-4-oxopyrido[1,2-a]pyrimidin-3-yl)propanoate?
The InChIKey is MVDHFQLMBVLTNQ-ZDUSSCGKSA-N. The full InChI is InChI=1S/C18H15ClN2O4/c1-25-15(22)10-13(11-5-7-12(19)8-6-11)16-17(23)20-14-4-2-3-9-21(14)18(16)24/h2-9,13,23H,10H2,1H3/t13-/m0/s1.
What are the key properties of methyl (3S)-3-(4-chlorophenyl)-3-(2-hydroxy-4-oxopyrido[1,2-a]pyrimidin-3-yl)propanoate?
methyl (3S)-3-(4-chlorophenyl)-3-(2-hydroxy-4-oxopyrido[1,2-a]pyrimidin-3-yl)propanoate has a molecular weight of 358.78 g/mol, XLogP of 2.75, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3S)-3-(4-chlorophenyl)-3-(2-hydroxy-4-oxopyrido[1,2-a]pyrimidin-3-yl)propanoate is sourced from PubChem (CID 136676684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).