3-[(8-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]butanoic acid

C14H16N2O3S — CID 66137360

IUPAC3-[(8-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]butanoic acid
SMILESCc1ccn2c(=O)cc(CSC(C)CC(=O)O)nc2c1
InChIInChI=1S/C14H16N2O3S/c1-9-3-4-16-12(5-9)15-11(7-13(16)17)8-20-10(2)6-14(18)19/h3-5,7,10H,6,8H2,1-2H3,(H,18,19)
InChIKeyRMZPGDLIPJOPLI-UHFFFAOYSA-N
MW292.36 g/mol
LogP2.10
Rot. Bonds5

About 3-[(8-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]butanoic acid

3-[(8-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]butanoic acid (PubChem CID 66137360) has the molecular formula C14H16N2O3S and a molecular weight of 292.36 g/mol. Its IUPAC name is 3-[(8-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]butanoic acid.

Molecular Properties

Compound Name3-[(8-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]butanoic acid
PubChem CID66137360
Molecular FormulaC14H16N2O3S
Molecular Weight292.36 g/mol
Exact Mass292.09
IUPAC Name3-[(8-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]butanoic acid
SMILESCc1ccn2c(=O)cc(CSC(C)CC(=O)O)nc2c1
InChIInChI=1S/C14H16N2O3S/c1-9-3-4-16-12(5-9)15-11(7-13(16)17)8-20-10(2)6-14(18)19/h3-5,7,10H,6,8H2,1-2H3,(H,18,19)
InChIKeyRMZPGDLIPJOPLI-UHFFFAOYSA-N
XLogP2.10
TPSA71.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.36
LogP ≤ 52.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-[(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methylsulfanyl]butanoic acid
CID 66137594
2-[(8-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]-N-(2-methylphenyl)acetamide
CID 46332047
2-(1,3-dioxoisoindol-2-yl)-N-[2-[(8-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]phenyl]acetamide
CID 56727078
1-(2-methoxyphenyl)-3-[2-[(8-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]phenyl]urea
CID 46331970
8-methyl-2-[[1-(4-propan-2-ylphenyl)imidazol-2-yl]sulfanylmethyl]pyrido[1,2-a]pyrimidin-4-one
CID 46675885
(8-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 4-methylbenzoate
CID 166189496
3-amino-3-(2,7-dimethylimidazo[1,2-a]pyridin-3-yl)propanoic acid
CID 83841113
1-(2-ethoxyphenyl)-3-[2-[(8-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]phenyl]urea
CID 46331971
methyl 2-[methyl-[(8-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl]amino]acetate
CID 60660188
(8-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 2-hydroxy-5-methylbenzoate
CID 18089260
2-(8-methyl-4-oxopyrido[1,2-a][1,3,5]triazin-2-yl)sulfanyl-N-propan-2-ylacetamide
CID 7259216
2-[[ethyl(3-hydroxypropyl)amino]methyl]-8-methylpyrido[1,2-a]pyrimidin-4-one
CID 115666446

Frequently Asked Questions

What is the IUPAC name of 3-[(8-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]butanoic acid?
The IUPAC name of 3-[(8-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]butanoic acid (CID 66137360) is 3-[(8-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]butanoic acid.
What is the SMILES notation for 3-[(8-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]butanoic acid?
The canonical SMILES for 3-[(8-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]butanoic acid is Cc1ccn2c(=O)cc(CSC(C)CC(=O)O)nc2c1.
What is the InChIKey of 3-[(8-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]butanoic acid?
The InChIKey is RMZPGDLIPJOPLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O3S/c1-9-3-4-16-12(5-9)15-11(7-13(16)17)8-20-10(2)6-14(18)19/h3-5,7,10H,6,8H2,1-2H3,(H,18,19).
What are the key properties of 3-[(8-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]butanoic acid?
3-[(8-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]butanoic acid has a molecular weight of 292.36 g/mol, XLogP of 2.10, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(8-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]butanoic acid is sourced from PubChem (CID 66137360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).