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

C13H11BrN2O2S — CID 106512229

IUPAC5-bromo-2-[(4-methylphenyl)sulfanylmethyl]pyrimidine-4-carboxylic acid
SMILESCc1ccc(SCc2ncc(Br)c(C(=O)O)n2)cc1
InChIInChI=1S/C13H11BrN2O2S/c1-8-2-4-9(5-3-8)19-7-11-15-6-10(14)12(16-11)13(17)18/h2-6H,7H2,1H3,(H,17,18)
InChIKeyCYHLEELUHGYNFK-UHFFFAOYSA-N
MW339.21 g/mol
LogP3.54
Rot. Bonds4

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

5-bromo-2-[(4-methylphenyl)sulfanylmethyl]pyrimidine-4-carboxylic acid (PubChem CID 106512229) has the molecular formula C13H11BrN2O2S and a molecular weight of 339.21 g/mol. Its IUPAC name is 5-bromo-2-[(4-methylphenyl)sulfanylmethyl]pyrimidine-4-carboxylic acid.

Molecular Properties

Compound Name5-bromo-2-[(4-methylphenyl)sulfanylmethyl]pyrimidine-4-carboxylic acid
PubChem CID106512229
Molecular FormulaC13H11BrN2O2S
Molecular Weight339.21 g/mol
Exact Mass337.97
IUPAC Name5-bromo-2-[(4-methylphenyl)sulfanylmethyl]pyrimidine-4-carboxylic acid
SMILESCc1ccc(SCc2ncc(Br)c(C(=O)O)n2)cc1
InChIInChI=1S/C13H11BrN2O2S/c1-8-2-4-9(5-3-8)19-7-11-15-6-10(14)12(16-11)13(17)18/h2-6H,7H2,1H3,(H,17,18)
InChIKeyCYHLEELUHGYNFK-UHFFFAOYSA-N
XLogP3.54
TPSA63.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.21
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

5-bromo-2-[(4-methylphenyl)methyl]pyrimidine-4-carboxylic acid
CID 82168685
5-bromo-2-[(4-methylphenyl)sulfanylmethyl]pyrimidin-4-amine
CID 66303876
2-[(4-methylphenyl)sulfanylmethyl]pyrimidine-5-carboxylic acid
CID 66066026
2-[(4-bromophenyl)sulfanylmethyl]-4-methylpyrimidine-5-carboxylic acid
CID 66054935
4-(difluoromethyl)-2-[(4-methylphenyl)sulfanylmethyl]pyrimidine-5-carboxylic acid
CID 66066999
(1S)-1-[4-methyl-2-[(4-methylphenyl)sulfanylmethyl]pyrimidin-5-yl]ethanol
CID 103431479
2-(2-aminoethyl)-5-bromopyrimidine-4-carboxylic acid
CID 83825215
4-amino-2-[(4-methylphenyl)sulfanylmethyl]pyrimidine-5-carbonitrile
CID 66065637
2-[(4-methylphenyl)sulfanylmethyl]-7,8-dihydro-6H-quinazolin-5-one
CID 66064246
4-[(4-methylphenyl)sulfanylmethyl]-1,3,5-triazin-2-amine
CID 66065045
2-[2-[(4-methylphenyl)sulfanylmethyl]pyrimidin-5-yl]ethanamine
CID 66067009
2-[2-[(4-bromophenyl)sulfanylmethyl]-4,6-dimethylpyrimidin-5-yl]acetic acid
CID 66054735

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-[(4-methylphenyl)sulfanylmethyl]pyrimidine-4-carboxylic acid?
The IUPAC name of 5-bromo-2-[(4-methylphenyl)sulfanylmethyl]pyrimidine-4-carboxylic acid (CID 106512229) is 5-bromo-2-[(4-methylphenyl)sulfanylmethyl]pyrimidine-4-carboxylic acid.
What is the SMILES notation for 5-bromo-2-[(4-methylphenyl)sulfanylmethyl]pyrimidine-4-carboxylic acid?
The canonical SMILES for 5-bromo-2-[(4-methylphenyl)sulfanylmethyl]pyrimidine-4-carboxylic acid is Cc1ccc(SCc2ncc(Br)c(C(=O)O)n2)cc1.
What is the InChIKey of 5-bromo-2-[(4-methylphenyl)sulfanylmethyl]pyrimidine-4-carboxylic acid?
The InChIKey is CYHLEELUHGYNFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11BrN2O2S/c1-8-2-4-9(5-3-8)19-7-11-15-6-10(14)12(16-11)13(17)18/h2-6H,7H2,1H3,(H,17,18).
What are the key properties of 5-bromo-2-[(4-methylphenyl)sulfanylmethyl]pyrimidine-4-carboxylic acid?
5-bromo-2-[(4-methylphenyl)sulfanylmethyl]pyrimidine-4-carboxylic acid has a molecular weight of 339.21 g/mol, XLogP of 3.54, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-[(4-methylphenyl)sulfanylmethyl]pyrimidine-4-carboxylic acid is sourced from PubChem (CID 106512229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).