2-amino-5-(4,6-dimethylpyrimidin-2-yl)sulfanylbenzoic acid

C13H13N3O2S — CID 62303956

IUPAC2-amino-5-(4,6-dimethylpyrimidin-2-yl)sulfanylbenzoic acid
SMILESCc1cc(C)nc(Sc2ccc(N)c(C(=O)O)c2)n1
InChIInChI=1S/C13H13N3O2S/c1-7-5-8(2)16-13(15-7)19-9-3-4-11(14)10(6-9)12(17)18/h3-6H,14H2,1-2H3,(H,17,18)
InChIKeyQOVCBGPRWNKPEW-UHFFFAOYSA-N
MW275.33 g/mol
LogP2.53
Rot. Bonds3

About 2-amino-5-(4,6-dimethylpyrimidin-2-yl)sulfanylbenzoic acid

2-amino-5-(4,6-dimethylpyrimidin-2-yl)sulfanylbenzoic acid (PubChem CID 62303956) has the molecular formula C13H13N3O2S and a molecular weight of 275.33 g/mol. Its IUPAC name is 2-amino-5-(4,6-dimethylpyrimidin-2-yl)sulfanylbenzoic acid.

Molecular Properties

Compound Name2-amino-5-(4,6-dimethylpyrimidin-2-yl)sulfanylbenzoic acid
PubChem CID62303956
Molecular FormulaC13H13N3O2S
Molecular Weight275.33 g/mol
Exact Mass275.07
IUPAC Name2-amino-5-(4,6-dimethylpyrimidin-2-yl)sulfanylbenzoic acid
SMILESCc1cc(C)nc(Sc2ccc(N)c(C(=O)O)c2)n1
InChIInChI=1S/C13H13N3O2S/c1-7-5-8(2)16-13(15-7)19-9-3-4-11(14)10(6-9)12(17)18/h3-6H,14H2,1-2H3,(H,17,18)
InChIKeyQOVCBGPRWNKPEW-UHFFFAOYSA-N
XLogP2.53
TPSA89.10 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.33
LogP ≤ 52.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-amino-5-(4-amino-3-carboxyphenyl)sulfanylbenzoic acid
CID 22061775
2-amino-5-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]benzoic acid
CID 135968118
2-amino-5-(4-bromophenyl)sulfanylbenzoic acid
CID 60986687
2-amino-5-(4-iodophenyl)sulfanylbenzoic acid
CID 91879941
2-amino-5-(4-ethylphenyl)sulfanylbenzoic acid
CID 91880175
2-bromo-4-(4-methylpyrimidin-2-yl)sulfanylbenzoic acid
CID 107282668
2-methyl-4-(4-methylpyrimidin-2-yl)sulfanylbenzoic acid
CID 81293892
4-(4,6-dimethylpyrimidin-2-yl)sulfanyl-2-(trifluoromethyl)aniline
CID 62304620
6-methyl-2-phenylsulfanylpyrimidine-4-carboxylic acid
CID 107555102
1-[5-(4,6-dimethylpyrimidin-2-yl)sulfanyl-2-nitrophenyl]ethanone
CID 104613933
2-(4,6-dimethylpyrimidin-2-yl)sulfanylpyridine-3-carboxylic acid
CID 43395315
3-(4,6-dimethylpyrimidin-2-yl)sulfanylaniline
CID 2735403

Frequently Asked Questions

What is the IUPAC name of 2-amino-5-(4,6-dimethylpyrimidin-2-yl)sulfanylbenzoic acid?
The IUPAC name of 2-amino-5-(4,6-dimethylpyrimidin-2-yl)sulfanylbenzoic acid (CID 62303956) is 2-amino-5-(4,6-dimethylpyrimidin-2-yl)sulfanylbenzoic acid.
What is the SMILES notation for 2-amino-5-(4,6-dimethylpyrimidin-2-yl)sulfanylbenzoic acid?
The canonical SMILES for 2-amino-5-(4,6-dimethylpyrimidin-2-yl)sulfanylbenzoic acid is Cc1cc(C)nc(Sc2ccc(N)c(C(=O)O)c2)n1.
What is the InChIKey of 2-amino-5-(4,6-dimethylpyrimidin-2-yl)sulfanylbenzoic acid?
The InChIKey is QOVCBGPRWNKPEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N3O2S/c1-7-5-8(2)16-13(15-7)19-9-3-4-11(14)10(6-9)12(17)18/h3-6H,14H2,1-2H3,(H,17,18).
What are the key properties of 2-amino-5-(4,6-dimethylpyrimidin-2-yl)sulfanylbenzoic acid?
2-amino-5-(4,6-dimethylpyrimidin-2-yl)sulfanylbenzoic acid has a molecular weight of 275.33 g/mol, XLogP of 2.53, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-5-(4,6-dimethylpyrimidin-2-yl)sulfanylbenzoic acid is sourced from PubChem (CID 62303956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).