5-chloro-2-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]pyridine-4-carboxylic acid

C13H12ClN3O3S — CID 137013138

IUPAC5-chloro-2-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]pyridine-4-carboxylic acid
SMILESCCCc1cc(=O)[nH]c(Sc2cc(C(=O)O)c(Cl)cn2)n1
InChIInChI=1S/C13H12ClN3O3S/c1-2-3-7-4-10(18)17-13(16-7)21-11-5-8(12(19)20)9(14)6-15-11/h4-6H,2-3H2,1H3,(H,19,20)(H,16,17,18)
InChIKeyPGEHWIXTPSWVQE-UHFFFAOYSA-N
MW325.78 g/mol
LogP2.62
Rot. Bonds5

About 5-chloro-2-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]pyridine-4-carboxylic acid

5-chloro-2-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]pyridine-4-carboxylic acid (PubChem CID 137013138) has the molecular formula C13H12ClN3O3S and a molecular weight of 325.78 g/mol. Its IUPAC name is 5-chloro-2-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]pyridine-4-carboxylic acid.

Molecular Properties

Compound Name5-chloro-2-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]pyridine-4-carboxylic acid
PubChem CID137013138
Molecular FormulaC13H12ClN3O3S
Molecular Weight325.78 g/mol
Exact Mass325.03
IUPAC Name5-chloro-2-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]pyridine-4-carboxylic acid
SMILESCCCc1cc(=O)[nH]c(Sc2cc(C(=O)O)c(Cl)cn2)n1
InChIInChI=1S/C13H12ClN3O3S/c1-2-3-7-4-10(18)17-13(16-7)21-11-5-8(12(19)20)9(14)6-15-11/h4-6H,2-3H2,1H3,(H,19,20)(H,16,17,18)
InChIKeyPGEHWIXTPSWVQE-UHFFFAOYSA-N
XLogP2.62
TPSA95.94 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.78
LogP ≤ 52.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3-chloro-2-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]pyridine-4-carboxylic acid
CID 136739901
3-fluoro-2-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]pyridine-4-carboxylic acid
CID 136886229
5-amino-2-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]benzoic acid
CID 135968120
4-propyl-2-[(3,5,6-trichloro-2-pyridinyl)sulfanyl]-1H-pyrimidin-6-one
CID 136822019
2-[(3-bromo-5-chloro-2-pyridinyl)sulfanyl]-4-propyl-1H-pyrimidin-6-one
CID 136995221
4-propyl-2-pyrimidin-2-ylsulfanyl-1H-pyrimidin-6-one
CID 136680347
2-methyl-5-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanylmethyl]furan-3-carboxylic acid
CID 135956699
2-[2-chloro-6-(hydroxymethyl)phenyl]sulfanyl-4-propyl-1H-pyrimidin-6-one
CID 136827979
5-chloro-2-(4,6-dimethylpyrimidin-2-yl)sulfanylpyridine-4-carboxylic acid
CID 114920125
2-[2-(aminomethyl)-6-chlorophenyl]sulfanyl-4-propyl-1H-pyrimidin-6-one
CID 136730594
2-[(5-chloro-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)sulfanyl]-4-propyl-1H-pyrimidin-6-one
CID 136747745
2-amino-5-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]benzamide
CID 135970675

Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]pyridine-4-carboxylic acid?
The IUPAC name of 5-chloro-2-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]pyridine-4-carboxylic acid (CID 137013138) is 5-chloro-2-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]pyridine-4-carboxylic acid.
What is the SMILES notation for 5-chloro-2-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]pyridine-4-carboxylic acid?
The canonical SMILES for 5-chloro-2-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]pyridine-4-carboxylic acid is CCCc1cc(=O)[nH]c(Sc2cc(C(=O)O)c(Cl)cn2)n1.
What is the InChIKey of 5-chloro-2-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]pyridine-4-carboxylic acid?
The InChIKey is PGEHWIXTPSWVQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12ClN3O3S/c1-2-3-7-4-10(18)17-13(16-7)21-11-5-8(12(19)20)9(14)6-15-11/h4-6H,2-3H2,1H3,(H,19,20)(H,16,17,18).
What are the key properties of 5-chloro-2-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]pyridine-4-carboxylic acid?
5-chloro-2-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]pyridine-4-carboxylic acid has a molecular weight of 325.78 g/mol, XLogP of 2.62, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]pyridine-4-carboxylic acid is sourced from PubChem (CID 137013138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).