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

C13H13N3O3 — CID 135610198

IUPAC4-[[(4-methyl-6-oxo-1H-pyrimidin-2-yl)amino]methyl]benzoic acid
SMILESCc1cc(=O)[nH]c(NCc2ccc(C(=O)O)cc2)n1
InChIInChI=1S/C13H13N3O3/c1-8-6-11(17)16-13(15-8)14-7-9-2-4-10(5-3-9)12(18)19/h2-6H,7H2,1H3,(H,18,19)(H2,14,15,16,17)
InChIKeyAUWHRXCSKYZUFB-UHFFFAOYSA-N
MW259.27 g/mol
LogP1.39
Rot. Bonds4

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

4-[[(4-methyl-6-oxo-1H-pyrimidin-2-yl)amino]methyl]benzoic acid (PubChem CID 135610198) has the molecular formula C13H13N3O3 and a molecular weight of 259.27 g/mol. Its IUPAC name is 4-[[(4-methyl-6-oxo-1H-pyrimidin-2-yl)amino]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[(4-methyl-6-oxo-1H-pyrimidin-2-yl)amino]methyl]benzoic acid
PubChem CID135610198
Molecular FormulaC13H13N3O3
Molecular Weight259.27 g/mol
Exact Mass259.10
IUPAC Name4-[[(4-methyl-6-oxo-1H-pyrimidin-2-yl)amino]methyl]benzoic acid
SMILESCc1cc(=O)[nH]c(NCc2ccc(C(=O)O)cc2)n1
InChIInChI=1S/C13H13N3O3/c1-8-6-11(17)16-13(15-8)14-7-9-2-4-10(5-3-9)12(18)19/h2-6H,7H2,1H3,(H,18,19)(H2,14,15,16,17)
InChIKeyAUWHRXCSKYZUFB-UHFFFAOYSA-N
XLogP1.39
TPSA95.08 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.27
LogP ≤ 51.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 4-[[(4-methyl-6-oxo-1H-pyrimidin-2-yl)amino]methyl]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-(ethylamino)-4-methyl-1H-pyrimidin-6-one
CID 135840406
4-methyl-2-(2-phenylethylamino)-1H-pyrimidin-6-one
CID 135527667
2-[(2-chlorophenyl)methylamino]-4-methyl-1H-pyrimidin-6-one
CID 135764107
2-[(4-methylphenyl)methylamino]-4-propan-2-yl-1H-pyrimidin-6-one
CID 136779642
4-[[2-[(4-fluorophenyl)methylamino]-6-methylpyrimidin-4-yl]amino]benzoic acid
CID 113194273
4-[[(2-methyl-3H-benzimidazol-5-yl)amino]methyl]benzoic acid
CID 65347579
2-[(2E)-2-[1-(4-ethylphenyl)ethylidene]hydrazinyl]-4-methyl-1H-pyrimidin-6-one
CID 135458782
2-[(2-methoxyphenyl)methylamino]-4-methyl-1H-pyrimidin-6-one
CID 135816304
4-[(4-carboxyphenyl)methylamino]-3-methylbenzoic acid
CID 65348016
4-[[(5-methylpyrimidin-2-yl)amino]methyl]benzoic acid
CID 55163403
4-[[(6-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]methyl]benzoic acid
CID 110430514
2-[2-(dimethylamino)ethylamino]-4-methyl-1H-pyrimidin-6-one
CID 135462793

Frequently Asked Questions

What is the IUPAC name of 4-[[(4-methyl-6-oxo-1H-pyrimidin-2-yl)amino]methyl]benzoic acid?
The IUPAC name of 4-[[(4-methyl-6-oxo-1H-pyrimidin-2-yl)amino]methyl]benzoic acid (CID 135610198) is 4-[[(4-methyl-6-oxo-1H-pyrimidin-2-yl)amino]methyl]benzoic acid.
What is the SMILES notation for 4-[[(4-methyl-6-oxo-1H-pyrimidin-2-yl)amino]methyl]benzoic acid?
The canonical SMILES for 4-[[(4-methyl-6-oxo-1H-pyrimidin-2-yl)amino]methyl]benzoic acid is Cc1cc(=O)[nH]c(NCc2ccc(C(=O)O)cc2)n1.
What is the InChIKey of 4-[[(4-methyl-6-oxo-1H-pyrimidin-2-yl)amino]methyl]benzoic acid?
The InChIKey is AUWHRXCSKYZUFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N3O3/c1-8-6-11(17)16-13(15-8)14-7-9-2-4-10(5-3-9)12(18)19/h2-6H,7H2,1H3,(H,18,19)(H2,14,15,16,17).
What are the key properties of 4-[[(4-methyl-6-oxo-1H-pyrimidin-2-yl)amino]methyl]benzoic acid?
4-[[(4-methyl-6-oxo-1H-pyrimidin-2-yl)amino]methyl]benzoic acid has a molecular weight of 259.27 g/mol, XLogP of 1.39, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(4-methyl-6-oxo-1H-pyrimidin-2-yl)amino]methyl]benzoic acid is sourced from PubChem (CID 135610198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).