2-[(2-methylsulfanyl-6-phenylpyrimidin-4-yl)amino]benzoic acid

C18H15N3O2S — CID 71352960

IUPAC2-[(2-methylsulfanyl-6-phenylpyrimidin-4-yl)amino]benzoic acid
SMILESCSc1nc(Nc2ccccc2C(=O)O)cc(-c2ccccc2)n1
InChIInChI=1S/C18H15N3O2S/c1-24-18-20-15(12-7-3-2-4-8-12)11-16(21-18)19-14-10-6-5-9-13(14)17(22)23/h2-11H,1H3,(H,22,23)(H,19,20,21)
InChIKeyLEXVYBAYJJASKD-UHFFFAOYSA-N
MW337.40 g/mol
LogP4.31
Rot. Bonds5

About 2-[(2-methylsulfanyl-6-phenylpyrimidin-4-yl)amino]benzoic acid

2-[(2-methylsulfanyl-6-phenylpyrimidin-4-yl)amino]benzoic acid (PubChem CID 71352960) has the molecular formula C18H15N3O2S and a molecular weight of 337.40 g/mol. Its IUPAC name is 2-[(2-methylsulfanyl-6-phenylpyrimidin-4-yl)amino]benzoic acid.

Molecular Properties

Compound Name2-[(2-methylsulfanyl-6-phenylpyrimidin-4-yl)amino]benzoic acid
PubChem CID71352960
Molecular FormulaC18H15N3O2S
Molecular Weight337.40 g/mol
Exact Mass337.09
IUPAC Name2-[(2-methylsulfanyl-6-phenylpyrimidin-4-yl)amino]benzoic acid
SMILESCSc1nc(Nc2ccccc2C(=O)O)cc(-c2ccccc2)n1
InChIInChI=1S/C18H15N3O2S/c1-24-18-20-15(12-7-3-2-4-8-12)11-16(21-18)19-14-10-6-5-9-13(14)17(22)23/h2-11H,1H3,(H,22,23)(H,19,20,21)
InChIKeyLEXVYBAYJJASKD-UHFFFAOYSA-N
XLogP4.31
TPSA75.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.40
LogP ≤ 54.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-(2-carboxyanilino)benzoic acid;methylsulfanylmethane
CID 144550401
[4-[(2-methylsulfanyl-6-phenylpyrimidin-4-yl)amino]phenyl] 3-methylbutanoate
CID 9150134
2-[(2-cyclohexylsulfanyl-6-methylpyrimidin-4-yl)amino]benzoic acid
CID 16661852
N-(2-methylsulfanyl-6-phenylpyrimidin-4-yl)-1H-indazol-6-amine
CID 9151035
2-[[6-(3,5-dichloroanilino)-2-methylpyrimidin-4-yl]amino]benzoic acid
CID 113194958
2-[[6-(2,4-dimethylanilino)-2-methylpyrimidin-4-yl]amino]benzoic acid
CID 113194892
4-N-(2-iodophenyl)-2-methylsulfanylpyrimidine-4,6-diamine
CID 80763261
2-[[6-(2-carboxyanilino)-3-methylpyridazin-4-yl]amino]benzoic acid
CID 23883210
2-[[6-(2,3-dichloroanilino)-2-methylpyrimidin-4-yl]amino]benzoic acid
CID 113194960
2-[(5-ethyl-1H-pyrazol-3-yl)amino]benzoic acid
CID 56994792
2-[(5-propan-2-yl-1H-pyrazol-3-yl)amino]benzoic acid
CID 67625460
2-[[2-(butylamino)-6-methylpyrimidin-4-yl]amino]benzoic acid
CID 113194565

Frequently Asked Questions

What is the IUPAC name of 2-[(2-methylsulfanyl-6-phenylpyrimidin-4-yl)amino]benzoic acid?
The IUPAC name of 2-[(2-methylsulfanyl-6-phenylpyrimidin-4-yl)amino]benzoic acid (CID 71352960) is 2-[(2-methylsulfanyl-6-phenylpyrimidin-4-yl)amino]benzoic acid.
What is the SMILES notation for 2-[(2-methylsulfanyl-6-phenylpyrimidin-4-yl)amino]benzoic acid?
The canonical SMILES for 2-[(2-methylsulfanyl-6-phenylpyrimidin-4-yl)amino]benzoic acid is CSc1nc(Nc2ccccc2C(=O)O)cc(-c2ccccc2)n1.
What is the InChIKey of 2-[(2-methylsulfanyl-6-phenylpyrimidin-4-yl)amino]benzoic acid?
The InChIKey is LEXVYBAYJJASKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15N3O2S/c1-24-18-20-15(12-7-3-2-4-8-12)11-16(21-18)19-14-10-6-5-9-13(14)17(22)23/h2-11H,1H3,(H,22,23)(H,19,20,21).
What are the key properties of 2-[(2-methylsulfanyl-6-phenylpyrimidin-4-yl)amino]benzoic acid?
2-[(2-methylsulfanyl-6-phenylpyrimidin-4-yl)amino]benzoic acid has a molecular weight of 337.40 g/mol, XLogP of 4.31, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-methylsulfanyl-6-phenylpyrimidin-4-yl)amino]benzoic acid is sourced from PubChem (CID 71352960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).