4,6-dimethylpyrimidine;4-sulfanylbenzoic acid

C13H14N2O2S — CID 70395158

IUPAC4,6-dimethylpyrimidine;4-sulfanylbenzoic acid
SMILESCc1cc(C)ncn1.O=C(O)c1ccc(S)cc1
InChIInChI=1S/C7H6O2S.C6H8N2/c8-7(9)5-1-3-6(10)4-2-5;1-5-3-6(2)8-4-7-5/h1-4,10H,(H,8,9);3-4H,1-2H3
InChIKeyHURNSLPZWZBXKI-UHFFFAOYSA-N
MW262.33 g/mol
LogP2.77
Rot. Bonds1

About 4,6-dimethylpyrimidine;4-sulfanylbenzoic acid

4,6-dimethylpyrimidine;4-sulfanylbenzoic acid (PubChem CID 70395158) has the molecular formula C13H14N2O2S and a molecular weight of 262.33 g/mol. Its IUPAC name is 4,6-dimethylpyrimidine;4-sulfanylbenzoic acid.

Molecular Properties

Compound Name4,6-dimethylpyrimidine;4-sulfanylbenzoic acid
PubChem CID70395158
Molecular FormulaC13H14N2O2S
Molecular Weight262.33 g/mol
Exact Mass262.08
IUPAC Name4,6-dimethylpyrimidine;4-sulfanylbenzoic acid
SMILESCc1cc(C)ncn1.O=C(O)c1ccc(S)cc1
InChIInChI=1S/C7H6O2S.C6H8N2/c8-7(9)5-1-3-6(10)4-2-5;1-5-3-6(2)8-4-7-5/h1-4,10H,(H,8,9);3-4H,1-2H3
InChIKeyHURNSLPZWZBXKI-UHFFFAOYSA-N
XLogP2.77
TPSA63.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.33
LogP ≤ 52.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze 4,6-dimethylpyrimidine;4-sulfanylbenzoic 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

CID 175435599
CID 175435599
3-[(6-methylpyrimidin-4-yl)methyl]benzoic acid
CID 174477949
oxophosphane;terephthalic acid
CID 175391404
terephthalic acid
CID 160582437
4-[4-(6-methylpyrimidin-4-yl)piperazin-1-yl]sulfonylbenzoic acid
CID 108781305
4-[2-(2-methyl-4-pyridinyl)ethynyl]benzoic acid
CID 162688796
3-hydroxy-4-(4-sulfanylphenyl)benzoic acid;zinc
CID 174804951
4-acetyl(11C)benzoic acid
CID 11205952
3-hydroxy-4-(2-methyl-4-pyridinyl)benzoic acid
CID 136886171
acetic acid;terephthalic acid
CID 158530154
1-(4-methylphenyl)-2-(4-sulfanylphenyl)ethane-1,2-dione
CID 143151917
4-methylquinazoline-6-carboxylic acid
CID 84661394

Frequently Asked Questions

What is the IUPAC name of 4,6-dimethylpyrimidine;4-sulfanylbenzoic acid?
The IUPAC name of 4,6-dimethylpyrimidine;4-sulfanylbenzoic acid (CID 70395158) is 4,6-dimethylpyrimidine;4-sulfanylbenzoic acid.
What is the SMILES notation for 4,6-dimethylpyrimidine;4-sulfanylbenzoic acid?
The canonical SMILES for 4,6-dimethylpyrimidine;4-sulfanylbenzoic acid is Cc1cc(C)ncn1.O=C(O)c1ccc(S)cc1.
What is the InChIKey of 4,6-dimethylpyrimidine;4-sulfanylbenzoic acid?
The InChIKey is HURNSLPZWZBXKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6O2S.C6H8N2/c8-7(9)5-1-3-6(10)4-2-5;1-5-3-6(2)8-4-7-5/h1-4,10H,(H,8,9);3-4H,1-2H3.
What are the key properties of 4,6-dimethylpyrimidine;4-sulfanylbenzoic acid?
4,6-dimethylpyrimidine;4-sulfanylbenzoic acid has a molecular weight of 262.33 g/mol, XLogP of 2.77, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4,6-dimethylpyrimidine;4-sulfanylbenzoic acid is sourced from PubChem (CID 70395158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).