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

C18H22N2O4 — CID 135636542

IUPACmethyl 3-cyclohexyl-3-(2-hydroxy-4-oxopyrido[1,2-a]pyrimidin-3-yl)propanoate
SMILESCOC(=O)CC(c1c(O)nc2ccccn2c1=O)C1CCCCC1
InChIInChI=1S/C18H22N2O4/c1-24-15(21)11-13(12-7-3-2-4-8-12)16-17(22)19-14-9-5-6-10-20(14)18(16)23/h5-6,9-10,12-13,22H,2-4,7-8,11H2,1H3
InChIKeyPRNZYHGHGKZKJI-UHFFFAOYSA-N
MW330.38 g/mol
LogP2.63
Rot. Bonds4

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

methyl 3-cyclohexyl-3-(2-hydroxy-4-oxopyrido[1,2-a]pyrimidin-3-yl)propanoate (PubChem CID 135636542) has the molecular formula C18H22N2O4 and a molecular weight of 330.38 g/mol. Its IUPAC name is methyl 3-cyclohexyl-3-(2-hydroxy-4-oxopyrido[1,2-a]pyrimidin-3-yl)propanoate.

Molecular Properties

Compound Namemethyl 3-cyclohexyl-3-(2-hydroxy-4-oxopyrido[1,2-a]pyrimidin-3-yl)propanoate
PubChem CID135636542
Molecular FormulaC18H22N2O4
Molecular Weight330.38 g/mol
Exact Mass330.16
IUPAC Namemethyl 3-cyclohexyl-3-(2-hydroxy-4-oxopyrido[1,2-a]pyrimidin-3-yl)propanoate
SMILESCOC(=O)CC(c1c(O)nc2ccccn2c1=O)C1CCCCC1
InChIInChI=1S/C18H22N2O4/c1-24-15(21)11-13(12-7-3-2-4-8-12)16-17(22)19-14-9-5-6-10-20(14)18(16)23/h5-6,9-10,12-13,22H,2-4,7-8,11H2,1H3
InChIKeyPRNZYHGHGKZKJI-UHFFFAOYSA-N
XLogP2.63
TPSA80.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.38
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

methyl (3S)-3-(4-chlorophenyl)-3-(2-hydroxy-4-oxopyrido[1,2-a]pyrimidin-3-yl)propanoate
CID 136676684
methyl (3R)-3-(2-fluorophenyl)-3-(2-hydroxy-4-oxopyrido[1,2-a]pyrimidin-3-yl)propanoate
CID 136676762
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
methyl (3S)-3-(2-hydroxy-4-oxopyrido[1,2-a]pyrimidin-3-yl)-3-(6-methoxy-4-oxochromen-3-yl)propanoate
CID 136676501
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
methyl (3R)-3-(2-hydroxy-4-oxopyrido[1,2-a]pyrimidin-3-yl)-3-(6-methoxy-4-oxochromen-3-yl)propanoate
CID 136676500
N-cyclohexyl-4-oxopyrido[1,2-a]pyrimidine-3-carboxamide
CID 16620977
methyl 2-[3-[(cyclopropylamino)methyl]imidazo[1,2-a]pyridin-2-yl]sulfanylacetate
CID 63808202
6-amino-N-cyclopentyl-2-oxo-7-(3-propan-2-yloxypropyl)-1,9-diaza-7-azoniatricyclo[8.4.0.03,8]tetradeca-3,5,7,9,11,13-hexaene-5-carboxamide
CID 2043414
2-hydroxy-3-(3-methylbutyl)pyrido[1,2-a]pyrimidin-4-one
CID 135870029
N-cyclohexyl-6-methyl-2-oxo-1,6,8-triazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaene-5-carboxamide
CID 4524648

Frequently Asked Questions

What is the IUPAC name of methyl 3-cyclohexyl-3-(2-hydroxy-4-oxopyrido[1,2-a]pyrimidin-3-yl)propanoate?
The IUPAC name of methyl 3-cyclohexyl-3-(2-hydroxy-4-oxopyrido[1,2-a]pyrimidin-3-yl)propanoate (CID 135636542) is methyl 3-cyclohexyl-3-(2-hydroxy-4-oxopyrido[1,2-a]pyrimidin-3-yl)propanoate.
What is the SMILES notation for methyl 3-cyclohexyl-3-(2-hydroxy-4-oxopyrido[1,2-a]pyrimidin-3-yl)propanoate?
The canonical SMILES for methyl 3-cyclohexyl-3-(2-hydroxy-4-oxopyrido[1,2-a]pyrimidin-3-yl)propanoate is COC(=O)CC(c1c(O)nc2ccccn2c1=O)C1CCCCC1.
What is the InChIKey of methyl 3-cyclohexyl-3-(2-hydroxy-4-oxopyrido[1,2-a]pyrimidin-3-yl)propanoate?
The InChIKey is PRNZYHGHGKZKJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N2O4/c1-24-15(21)11-13(12-7-3-2-4-8-12)16-17(22)19-14-9-5-6-10-20(14)18(16)23/h5-6,9-10,12-13,22H,2-4,7-8,11H2,1H3.
What are the key properties of methyl 3-cyclohexyl-3-(2-hydroxy-4-oxopyrido[1,2-a]pyrimidin-3-yl)propanoate?
methyl 3-cyclohexyl-3-(2-hydroxy-4-oxopyrido[1,2-a]pyrimidin-3-yl)propanoate has a molecular weight of 330.38 g/mol, XLogP of 2.63, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-cyclohexyl-3-(2-hydroxy-4-oxopyrido[1,2-a]pyrimidin-3-yl)propanoate is sourced from PubChem (CID 135636542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).