2-[(4-fluorophenyl)sulfanylmethyl]pyrimidine-5-carboxylic acid

C12H9FN2O2S — CID 66065932

IUPAC2-[(4-fluorophenyl)sulfanylmethyl]pyrimidine-5-carboxylic acid
SMILESO=C(O)c1cnc(CSc2ccc(F)cc2)nc1
InChIInChI=1S/C12H9FN2O2S/c13-9-1-3-10(4-2-9)18-7-11-14-5-8(6-15-11)12(16)17/h1-6H,7H2,(H,16,17)
InChIKeyKHYITCVSTGQNOL-UHFFFAOYSA-N
MW264.28 g/mol
LogP2.61
Rot. Bonds4

About 2-[(4-fluorophenyl)sulfanylmethyl]pyrimidine-5-carboxylic acid

2-[(4-fluorophenyl)sulfanylmethyl]pyrimidine-5-carboxylic acid (PubChem CID 66065932) has the molecular formula C12H9FN2O2S and a molecular weight of 264.28 g/mol. Its IUPAC name is 2-[(4-fluorophenyl)sulfanylmethyl]pyrimidine-5-carboxylic acid.

Molecular Properties

Compound Name2-[(4-fluorophenyl)sulfanylmethyl]pyrimidine-5-carboxylic acid
PubChem CID66065932
Molecular FormulaC12H9FN2O2S
Molecular Weight264.28 g/mol
Exact Mass264.04
IUPAC Name2-[(4-fluorophenyl)sulfanylmethyl]pyrimidine-5-carboxylic acid
SMILESO=C(O)c1cnc(CSc2ccc(F)cc2)nc1
InChIInChI=1S/C12H9FN2O2S/c13-9-1-3-10(4-2-9)18-7-11-14-5-8(6-15-11)12(16)17/h1-6H,7H2,(H,16,17)
InChIKeyKHYITCVSTGQNOL-UHFFFAOYSA-N
XLogP2.61
TPSA63.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.28
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-[(3-Methylphenyl)sulfanyl]-2-phenyl-5-pyrimidinecarboxylic acid
CID 1474605
2-Phenyl-4-(phenylsulfanyl)-5-pyrimidinecarboxylic acid
CID 1474598
4-Amino-2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]pyrimidine-5-carboxylic acid
CID 2810823
2-(4-Fluorophenyl)pyrimidine-5-carboxylic acid
CID 17606348
2-(3-Fluorophenyl)pyrimidine-5-carboxylic acid
CID 45073363
2-(2-Fluorophenyl)pyrimidine-5-carboxylic acid
CID 17606350
2-(2,5-Difluorophenyl)pyrimidine-5-carboxylic acid
CID 45073364
2-[(4-Fluorophenyl)methyl]pyrimidine-5-carboxylic acid
CID 62755890
2-(3-Fluorobenzyl)pyrimidine-5-carboxylic acid
CID 62756628
2-[(2-Fluorophenyl)methyl]pyrimidine-5-carboxylic acid
CID 62758078
2-cyano-4-[(3S)-3-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidin-1-yl]pyrimidine-5-carboxylic acid
CID 67496500
2-Cyano-4-[3-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidin-1-yl]pyrimidine-5-carboxylic acid
CID 67496502

Frequently Asked Questions

What is the IUPAC name of 2-[(4-fluorophenyl)sulfanylmethyl]pyrimidine-5-carboxylic acid?
The IUPAC name of 2-[(4-fluorophenyl)sulfanylmethyl]pyrimidine-5-carboxylic acid (CID 66065932) is 2-[(4-fluorophenyl)sulfanylmethyl]pyrimidine-5-carboxylic acid.
What is the SMILES notation for 2-[(4-fluorophenyl)sulfanylmethyl]pyrimidine-5-carboxylic acid?
The canonical SMILES for 2-[(4-fluorophenyl)sulfanylmethyl]pyrimidine-5-carboxylic acid is O=C(O)c1cnc(CSc2ccc(F)cc2)nc1.
What is the InChIKey of 2-[(4-fluorophenyl)sulfanylmethyl]pyrimidine-5-carboxylic acid?
The InChIKey is KHYITCVSTGQNOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9FN2O2S/c13-9-1-3-10(4-2-9)18-7-11-14-5-8(6-15-11)12(16)17/h1-6H,7H2,(H,16,17).
What are the key properties of 2-[(4-fluorophenyl)sulfanylmethyl]pyrimidine-5-carboxylic acid?
2-[(4-fluorophenyl)sulfanylmethyl]pyrimidine-5-carboxylic acid has a molecular weight of 264.28 g/mol, XLogP of 2.61, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-fluorophenyl)sulfanylmethyl]pyrimidine-5-carboxylic acid is sourced from PubChem (CID 66065932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).