2-amino-5-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]benzoic acid

C12H11N3O3S — CID 135968118

IUPAC2-amino-5-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]benzoic acid
SMILESCc1cc(=O)[nH]c(Sc2ccc(N)c(C(=O)O)c2)n1
InChIInChI=1S/C12H11N3O3S/c1-6-4-10(16)15-12(14-6)19-7-2-3-9(13)8(5-7)11(17)18/h2-5H,13H2,1H3,(H,17,18)(H,14,15,16)
InChIKeyPCZLYVVCHIIVJJ-UHFFFAOYSA-N
MW277.31 g/mol
LogP1.51
Rot. Bonds3

About 2-amino-5-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]benzoic acid

2-amino-5-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]benzoic acid (PubChem CID 135968118) has the molecular formula C12H11N3O3S and a molecular weight of 277.31 g/mol. Its IUPAC name is 2-amino-5-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]benzoic acid.

Molecular Properties

Compound Name2-amino-5-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]benzoic acid
PubChem CID135968118
Molecular FormulaC12H11N3O3S
Molecular Weight277.31 g/mol
Exact Mass277.05
IUPAC Name2-amino-5-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]benzoic acid
SMILESCc1cc(=O)[nH]c(Sc2ccc(N)c(C(=O)O)c2)n1
InChIInChI=1S/C12H11N3O3S/c1-6-4-10(16)15-12(14-6)19-7-2-3-9(13)8(5-7)11(17)18/h2-5H,13H2,1H3,(H,17,18)(H,14,15,16)
InChIKeyPCZLYVVCHIIVJJ-UHFFFAOYSA-N
XLogP1.51
TPSA109.07 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.31
LogP ≤ 51.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

Analyze 2-amino-5-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]benzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-amino-5-(4,6-dimethylpyrimidin-2-yl)sulfanylbenzoic acid
CID 62303956
2-amino-5-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]benzamide
CID 135970675
2-amino-5-(4-amino-3-carboxyphenyl)sulfanylbenzoic acid
CID 22061775
2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-5-nitrobenzoic acid
CID 135895414
3-fluoro-2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]pyridine-4-carboxylic acid
CID 136886230
2-[4-(2-aminobutyl)-3-bromophenyl]sulfanyl-4-methyl-1H-pyrimidin-6-one
CID 136897610
2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-5-nitropyridine-3-carboxylic acid
CID 136726964
2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-6-methylsulfanylbenzoic acid
CID 136695147
2-amino-5-(4-bromophenyl)sulfanylbenzoic acid
CID 60986687
2-(6-amino-5-bromopyrimidin-4-yl)sulfanyl-4-methyl-1H-pyrimidin-6-one
CID 136996671
2-(5-acetylfuran-2-yl)sulfanyl-4-methyl-1H-pyrimidin-6-one
CID 136907981
4-methyl-2-[3-(trifluoromethyl)phenyl]sulfanyl-1H-pyrimidin-6-one
CID 135928288

Frequently Asked Questions

What is the IUPAC name of 2-amino-5-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]benzoic acid?
The IUPAC name of 2-amino-5-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]benzoic acid (CID 135968118) is 2-amino-5-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]benzoic acid.
What is the SMILES notation for 2-amino-5-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]benzoic acid?
The canonical SMILES for 2-amino-5-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]benzoic acid is Cc1cc(=O)[nH]c(Sc2ccc(N)c(C(=O)O)c2)n1.
What is the InChIKey of 2-amino-5-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]benzoic acid?
The InChIKey is PCZLYVVCHIIVJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11N3O3S/c1-6-4-10(16)15-12(14-6)19-7-2-3-9(13)8(5-7)11(17)18/h2-5H,13H2,1H3,(H,17,18)(H,14,15,16).
What are the key properties of 2-amino-5-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]benzoic acid?
2-amino-5-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]benzoic acid has a molecular weight of 277.31 g/mol, XLogP of 1.51, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-5-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]benzoic acid is sourced from PubChem (CID 135968118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).