3-[(7-chloro-4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]-2-methylpropanoic acid

C13H13ClN2O3S — CID 64915298

IUPAC3-[(7-chloro-4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]-2-methylpropanoic acid
SMILESCC(CSCc1cc(=O)n2cc(Cl)ccc2n1)C(=O)O
InChIInChI=1S/C13H13ClN2O3S/c1-8(13(18)19)6-20-7-10-4-12(17)16-5-9(14)2-3-11(16)15-10/h2-5,8H,6-7H2,1H3,(H,18,19)
InChIKeySDVNDPUSQFNAAG-UHFFFAOYSA-N
MW312.78 g/mol
LogP2.30
Rot. Bonds5

About 3-[(7-chloro-4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]-2-methylpropanoic acid

3-[(7-chloro-4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]-2-methylpropanoic acid (PubChem CID 64915298) has the molecular formula C13H13ClN2O3S and a molecular weight of 312.78 g/mol. Its IUPAC name is 3-[(7-chloro-4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]-2-methylpropanoic acid.

Molecular Properties

Compound Name3-[(7-chloro-4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]-2-methylpropanoic acid
PubChem CID64915298
Molecular FormulaC13H13ClN2O3S
Molecular Weight312.78 g/mol
Exact Mass312.03
IUPAC Name3-[(7-chloro-4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]-2-methylpropanoic acid
SMILESCC(CSCc1cc(=O)n2cc(Cl)ccc2n1)C(=O)O
InChIInChI=1S/C13H13ClN2O3S/c1-8(13(18)19)6-20-7-10-4-12(17)16-5-9(14)2-3-11(16)15-10/h2-5,8H,6-7H2,1H3,(H,18,19)
InChIKeySDVNDPUSQFNAAG-UHFFFAOYSA-N
XLogP2.30
TPSA71.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.78
LogP ≤ 52.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 3-[(7-chloro-4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]-2-methylpropanoic acid with MolForge

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Related Compounds

2-[(3-amino-2-methylpropyl)sulfanylmethyl]-7-chloropyrido[1,2-a]pyrimidin-4-one
CID 66226296
7-chloro-2-(methylsulfanylmethyl)pyrido[1,2-a]pyrimidin-4-one
CID 47263113
7-chloro-2-[1-(4-chlorophenyl)ethylsulfanylmethyl]pyrido[1,2-a]pyrimidin-4-one
CID 55989165
(2R)-2-[(7-chloro-4-oxopyrido[1,2-a]pyrimidin-2-yl)methylamino]propanoic acid
CID 83194830
7-chloro-2-ethylpyrido[1,2-a]pyrimidin-4-one
CID 118544434
2-[(7-chloro-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl-methylamino]propanoic acid
CID 62638702
2-[(7-chloro-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl-methylamino]propanoic acid;hydrochloride
CID 119913014
2-[(7-chloro-4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]-N-(3,5-dimethylphenyl)acetamide
CID 46332079
(2R)-2-amino-3-[(7-bromo-4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]propanoic acid
CID 61141513
2-[(2-aminophenyl)sulfanylmethyl]-7-chloropyrido[1,2-a]pyrimidin-4-one
CID 43248886
2-[(7-chloro-4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]-N-(2,4-dimethylphenyl)acetamide
CID 46332078
2-(bromomethyl)-7-chloropyrido[1,2-a]pyrimidin-4-one
CID 81223581

Frequently Asked Questions

What is the IUPAC name of 3-[(7-chloro-4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]-2-methylpropanoic acid?
The IUPAC name of 3-[(7-chloro-4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]-2-methylpropanoic acid (CID 64915298) is 3-[(7-chloro-4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]-2-methylpropanoic acid.
What is the SMILES notation for 3-[(7-chloro-4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]-2-methylpropanoic acid?
The canonical SMILES for 3-[(7-chloro-4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]-2-methylpropanoic acid is CC(CSCc1cc(=O)n2cc(Cl)ccc2n1)C(=O)O.
What is the InChIKey of 3-[(7-chloro-4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]-2-methylpropanoic acid?
The InChIKey is SDVNDPUSQFNAAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13ClN2O3S/c1-8(13(18)19)6-20-7-10-4-12(17)16-5-9(14)2-3-11(16)15-10/h2-5,8H,6-7H2,1H3,(H,18,19).
What are the key properties of 3-[(7-chloro-4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]-2-methylpropanoic acid?
3-[(7-chloro-4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]-2-methylpropanoic acid has a molecular weight of 312.78 g/mol, XLogP of 2.30, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(7-chloro-4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]-2-methylpropanoic acid is sourced from PubChem (CID 64915298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).