2-[[(4-methoxy-6-methylpyrimidin-2-yl)carbamoylamino]-sulfonylmethyl]benzoic acid

C15H14N4O6S — CID 88700432

IUPAC2-[[(4-methoxy-6-methylpyrimidin-2-yl)carbamoylamino]-sulfonylmethyl]benzoic acid
SMILESCOc1cc(C)nc(NC(=O)NC(c2ccccc2C(=O)O)=S(=O)=O)n1
InChIInChI=1S/C15H14N4O6S/c1-8-7-11(25-2)17-14(16-8)19-15(22)18-12(26(23)24)9-5-3-4-6-10(9)13(20)21/h3-7H,1-2H3,(H,20,21)(H2,16,17,18,19,22)
InChIKeySVBWEPZBIVDFKQ-UHFFFAOYSA-N
MW378.37 g/mol
LogP0.67
Rot. Bonds4

About 2-[[(4-methoxy-6-methylpyrimidin-2-yl)carbamoylamino]-sulfonylmethyl]benzoic acid

2-[[(4-methoxy-6-methylpyrimidin-2-yl)carbamoylamino]-sulfonylmethyl]benzoic acid (PubChem CID 88700432) has the molecular formula C15H14N4O6S and a molecular weight of 378.37 g/mol. Its IUPAC name is 2-[[(4-methoxy-6-methylpyrimidin-2-yl)carbamoylamino]-sulfonylmethyl]benzoic acid.

Molecular Properties

Compound Name2-[[(4-methoxy-6-methylpyrimidin-2-yl)carbamoylamino]-sulfonylmethyl]benzoic acid
PubChem CID88700432
Molecular FormulaC15H14N4O6S
Molecular Weight378.37 g/mol
Exact Mass378.06
IUPAC Name2-[[(4-methoxy-6-methylpyrimidin-2-yl)carbamoylamino]-sulfonylmethyl]benzoic acid
SMILESCOc1cc(C)nc(NC(=O)NC(c2ccccc2C(=O)O)=S(=O)=O)n1
InChIInChI=1S/C15H14N4O6S/c1-8-7-11(25-2)17-14(16-8)19-15(22)18-12(26(23)24)9-5-3-4-6-10(9)13(20)21/h3-7H,1-2H3,(H,20,21)(H2,16,17,18,19,22)
InChIKeySVBWEPZBIVDFKQ-UHFFFAOYSA-N
XLogP0.67
TPSA147.58 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.37
LogP ≤ 50.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 2-[[(4-methoxy-6-methylpyrimidin-2-yl)carbamoylamino]-sulfonylmethyl]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

Frequently Asked Questions

What is the IUPAC name of 2-[[(4-methoxy-6-methylpyrimidin-2-yl)carbamoylamino]-sulfonylmethyl]benzoic acid?
The IUPAC name of 2-[[(4-methoxy-6-methylpyrimidin-2-yl)carbamoylamino]-sulfonylmethyl]benzoic acid (CID 88700432) is 2-[[(4-methoxy-6-methylpyrimidin-2-yl)carbamoylamino]-sulfonylmethyl]benzoic acid.
What is the SMILES notation for 2-[[(4-methoxy-6-methylpyrimidin-2-yl)carbamoylamino]-sulfonylmethyl]benzoic acid?
The canonical SMILES for 2-[[(4-methoxy-6-methylpyrimidin-2-yl)carbamoylamino]-sulfonylmethyl]benzoic acid is COc1cc(C)nc(NC(=O)NC(c2ccccc2C(=O)O)=S(=O)=O)n1.
What is the InChIKey of 2-[[(4-methoxy-6-methylpyrimidin-2-yl)carbamoylamino]-sulfonylmethyl]benzoic acid?
The InChIKey is SVBWEPZBIVDFKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14N4O6S/c1-8-7-11(25-2)17-14(16-8)19-15(22)18-12(26(23)24)9-5-3-4-6-10(9)13(20)21/h3-7H,1-2H3,(H,20,21)(H2,16,17,18,19,22).
What are the key properties of 2-[[(4-methoxy-6-methylpyrimidin-2-yl)carbamoylamino]-sulfonylmethyl]benzoic acid?
2-[[(4-methoxy-6-methylpyrimidin-2-yl)carbamoylamino]-sulfonylmethyl]benzoic acid has a molecular weight of 378.37 g/mol, XLogP of 0.67, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(4-methoxy-6-methylpyrimidin-2-yl)carbamoylamino]-sulfonylmethyl]benzoic acid is sourced from PubChem (CID 88700432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).