2-methyl-4-(4-methylsulfanylphenyl)pyrimidine-5-carboxylic acid

C13H12N2O2S — CID 82484578

IUPAC2-methyl-4-(4-methylsulfanylphenyl)pyrimidine-5-carboxylic acid
SMILESCSc1ccc(-c2nc(C)ncc2C(=O)O)cc1
InChIInChI=1S/C13H12N2O2S/c1-8-14-7-11(13(16)17)12(15-8)9-3-5-10(18-2)6-4-9/h3-7H,1-2H3,(H,16,17)
InChIKeyVGXICCBFVDRQLY-UHFFFAOYSA-N
MW260.32 g/mol
LogP2.87
Rot. Bonds3

About 2-methyl-4-(4-methylsulfanylphenyl)pyrimidine-5-carboxylic acid

2-methyl-4-(4-methylsulfanylphenyl)pyrimidine-5-carboxylic acid (PubChem CID 82484578) has the molecular formula C13H12N2O2S and a molecular weight of 260.32 g/mol. Its IUPAC name is 2-methyl-4-(4-methylsulfanylphenyl)pyrimidine-5-carboxylic acid.

Molecular Properties

Compound Name2-methyl-4-(4-methylsulfanylphenyl)pyrimidine-5-carboxylic acid
PubChem CID82484578
Molecular FormulaC13H12N2O2S
Molecular Weight260.32 g/mol
Exact Mass260.06
IUPAC Name2-methyl-4-(4-methylsulfanylphenyl)pyrimidine-5-carboxylic acid
SMILESCSc1ccc(-c2nc(C)ncc2C(=O)O)cc1
InChIInChI=1S/C13H12N2O2S/c1-8-14-7-11(13(16)17)12(15-8)9-3-5-10(18-2)6-4-9/h3-7H,1-2H3,(H,16,17)
InChIKeyVGXICCBFVDRQLY-UHFFFAOYSA-N
XLogP2.87
TPSA63.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.32
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-methyl-4-(1H-pyrrol-3-yl)pyrimidine-5-carboxylic acid
CID 82282573
2,4-dimethylpyrimidine-5-carboxylic acid
CID 6487595
4-(4-methylphenyl)pyrimidine-5-carboxylic acid
CID 58828782
ethyl 2-methyl-4-phenylpyrimidine-5-carboxylate
CID 14639215
2,4-dimethyl-N-[(4-methylsulfanylphenyl)methyl]pyrimidine-5-carboxamide
CID 53080175
4-(5-ethyl-2-methylpyrimidin-4-yl)benzoic acid
CID 56712611
2-methylsulfanyl-4-pyridin-3-ylpyrimidine-5-carboxylic acid
CID 53213011
4-[4-(1-ethoxyethyl)phenyl]-2-methylsulfanylpyrimidine-5-carboxylic acid
CID 122558003
7-methyl-8-(4-methylsulfanylphenyl)quinoline-6-carboxylic acid
CID 118950405
5,8-dimethyl-2-(4-methylsulfanylphenyl)quinoline-4-carboxylic acid
CID 3906811
2-fluoro-4-(4-methylsulfanylphenyl)benzoic acid
CID 53226428
2-amino-4-(4-chlorophenyl)pyrimidine-5-carboxylic acid
CID 75488589

Frequently Asked Questions

What is the IUPAC name of 2-methyl-4-(4-methylsulfanylphenyl)pyrimidine-5-carboxylic acid?
The IUPAC name of 2-methyl-4-(4-methylsulfanylphenyl)pyrimidine-5-carboxylic acid (CID 82484578) is 2-methyl-4-(4-methylsulfanylphenyl)pyrimidine-5-carboxylic acid.
What is the SMILES notation for 2-methyl-4-(4-methylsulfanylphenyl)pyrimidine-5-carboxylic acid?
The canonical SMILES for 2-methyl-4-(4-methylsulfanylphenyl)pyrimidine-5-carboxylic acid is CSc1ccc(-c2nc(C)ncc2C(=O)O)cc1.
What is the InChIKey of 2-methyl-4-(4-methylsulfanylphenyl)pyrimidine-5-carboxylic acid?
The InChIKey is VGXICCBFVDRQLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N2O2S/c1-8-14-7-11(13(16)17)12(15-8)9-3-5-10(18-2)6-4-9/h3-7H,1-2H3,(H,16,17).
What are the key properties of 2-methyl-4-(4-methylsulfanylphenyl)pyrimidine-5-carboxylic acid?
2-methyl-4-(4-methylsulfanylphenyl)pyrimidine-5-carboxylic acid has a molecular weight of 260.32 g/mol, XLogP of 2.87, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-(4-methylsulfanylphenyl)pyrimidine-5-carboxylic acid is sourced from PubChem (CID 82484578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).