6-chloro-2-(phenylsulfanylmethyl)pyrimidine-4-carboxylic acid

C12H9ClN2O2S — CID 82168813

IUPAC6-chloro-2-(phenylsulfanylmethyl)pyrimidine-4-carboxylic acid
SMILESO=C(O)c1cc(Cl)nc(CSc2ccccc2)n1
InChIInChI=1S/C12H9ClN2O2S/c13-10-6-9(12(16)17)14-11(15-10)7-18-8-4-2-1-3-5-8/h1-6H,7H2,(H,16,17)
InChIKeyLWRMSEWABOVOGL-UHFFFAOYSA-N
MW280.74 g/mol
LogP3.12
Rot. Bonds4

About 6-chloro-2-(phenylsulfanylmethyl)pyrimidine-4-carboxylic acid

6-chloro-2-(phenylsulfanylmethyl)pyrimidine-4-carboxylic acid (PubChem CID 82168813) has the molecular formula C12H9ClN2O2S and a molecular weight of 280.74 g/mol. Its IUPAC name is 6-chloro-2-(phenylsulfanylmethyl)pyrimidine-4-carboxylic acid.

Molecular Properties

Compound Name6-chloro-2-(phenylsulfanylmethyl)pyrimidine-4-carboxylic acid
PubChem CID82168813
Molecular FormulaC12H9ClN2O2S
Molecular Weight280.74 g/mol
Exact Mass280.01
IUPAC Name6-chloro-2-(phenylsulfanylmethyl)pyrimidine-4-carboxylic acid
SMILESO=C(O)c1cc(Cl)nc(CSc2ccccc2)n1
InChIInChI=1S/C12H9ClN2O2S/c13-10-6-9(12(16)17)14-11(15-10)7-18-8-4-2-1-3-5-8/h1-6H,7H2,(H,16,17)
InChIKeyLWRMSEWABOVOGL-UHFFFAOYSA-N
XLogP3.12
TPSA63.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.74
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

6-Chloro-2-phenylpyrimidine-4-carboxylic acid
CID 57431698
2-Amino-6-((2-chlorobenzyl)thio)-4-pyrimidinecarboxylic acid
CID 241840
4-Pyrimidinecarboxylic acid, 5-((4-chlorophenyl)thio)-2-(methylthio)-
CID 213228
6-[(2-Chlorophenyl)amino]-2-(methylsulfanyl)pyrimidine-4-carboxylic acid
CID 239279
Ethyl 2-(2-chlorophenyl)sulfanyl-6-methylpyrimidine-4-carboxylate
CID 2746259
Ethyl 6-(4-chlorophenyl)sulfanyl-2,5-dimethylpyrimidine-4-carboxylate
CID 2746760
6-Chloro-2-(4-fluorophenyl)pyrimidine-4-carboxylic acid
CID 57431700
6-Chloro-2-(2-fluorophenyl)pyrimidine-4-carboxylic acid
CID 82168769
6-Chloro-2-(3-fluorophenyl)pyrimidine-4-carboxylic acid
CID 82298259
2-[(4-Fluorophenyl)sulfanylmethyl]pyrimidine-4-carboxylic acid
CID 66065736
2-[(4-Fluorophenyl)sulfanylmethyl]-6-methylpyrimidine-4-carboxylic acid
CID 66065737
2-[(3-Fluorophenyl)sulfanylmethyl]-6-methylpyrimidine-4-carboxylic acid
CID 66070259

Frequently Asked Questions

What is the IUPAC name of 6-chloro-2-(phenylsulfanylmethyl)pyrimidine-4-carboxylic acid?
The IUPAC name of 6-chloro-2-(phenylsulfanylmethyl)pyrimidine-4-carboxylic acid (CID 82168813) is 6-chloro-2-(phenylsulfanylmethyl)pyrimidine-4-carboxylic acid.
What is the SMILES notation for 6-chloro-2-(phenylsulfanylmethyl)pyrimidine-4-carboxylic acid?
The canonical SMILES for 6-chloro-2-(phenylsulfanylmethyl)pyrimidine-4-carboxylic acid is O=C(O)c1cc(Cl)nc(CSc2ccccc2)n1.
What is the InChIKey of 6-chloro-2-(phenylsulfanylmethyl)pyrimidine-4-carboxylic acid?
The InChIKey is LWRMSEWABOVOGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9ClN2O2S/c13-10-6-9(12(16)17)14-11(15-10)7-18-8-4-2-1-3-5-8/h1-6H,7H2,(H,16,17).
What are the key properties of 6-chloro-2-(phenylsulfanylmethyl)pyrimidine-4-carboxylic acid?
6-chloro-2-(phenylsulfanylmethyl)pyrimidine-4-carboxylic acid has a molecular weight of 280.74 g/mol, XLogP of 3.12, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-2-(phenylsulfanylmethyl)pyrimidine-4-carboxylic acid is sourced from PubChem (CID 82168813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).