4-[(4-methoxypyrimidin-2-yl)amino]benzoic acid

C12H11N3O3 — CID 43378936

IUPAC4-[(4-methoxypyrimidin-2-yl)amino]benzoic acid
SMILESCOc1ccnc(Nc2ccc(C(=O)O)cc2)n1
InChIInChI=1S/C12H11N3O3/c1-18-10-6-7-13-12(15-10)14-9-4-2-8(3-5-9)11(16)17/h2-7H,1H3,(H,16,17)(H,13,14,15)
InChIKeyYCUPYRQKVWMFTO-UHFFFAOYSA-N
MW245.24 g/mol
LogP1.93
Rot. Bonds4

About 4-[(4-methoxypyrimidin-2-yl)amino]benzoic acid

4-[(4-methoxypyrimidin-2-yl)amino]benzoic acid (PubChem CID 43378936) has the molecular formula C12H11N3O3 and a molecular weight of 245.24 g/mol. Its IUPAC name is 4-[(4-methoxypyrimidin-2-yl)amino]benzoic acid.

Molecular Properties

Compound Name4-[(4-methoxypyrimidin-2-yl)amino]benzoic acid
PubChem CID43378936
Molecular FormulaC12H11N3O3
Molecular Weight245.24 g/mol
Exact Mass245.08
IUPAC Name4-[(4-methoxypyrimidin-2-yl)amino]benzoic acid
SMILESCOc1ccnc(Nc2ccc(C(=O)O)cc2)n1
InChIInChI=1S/C12H11N3O3/c1-18-10-6-7-13-12(15-10)14-9-4-2-8(3-5-9)11(16)17/h2-7H,1H3,(H,16,17)(H,13,14,15)
InChIKeyYCUPYRQKVWMFTO-UHFFFAOYSA-N
XLogP1.93
TPSA84.34 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.24
LogP ≤ 51.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 4-[(4-methoxypyrimidin-2-yl)amino]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

4-N-(4-methoxypyrimidin-2-yl)benzene-1,4-diamine
CID 63214957
4-[[4-(2-methoxyanilino)pyrimidin-2-yl]amino]benzoic acid
CID 70702136
[4-(ethylaminomethyl)piperidin-1-yl]-[4-[(4-methoxypyrimidin-2-yl)amino]phenyl]methanone
CID 154847439
3-N-(4-methoxypyrimidin-2-yl)-1-N-phenylbenzene-1,3-diamine
CID 75413994
4-[[2-(4-ethoxycarbonylanilino)pyrimidin-4-yl]amino]benzoic acid
CID 113193873
2-[1-[4-[(4-methoxypyrimidin-2-yl)amino]benzoyl]pyrrolidin-3-yl]acetonitrile
CID 166300069
4-[(4-pyrazin-2-ylpyrimidin-2-yl)amino]benzoic acid
CID 68850820
4-[[4-(4-methylimidazol-1-yl)pyrimidin-2-yl]amino]benzoic acid
CID 68851073
methyl 4-[[4-(tert-butylamino)pyrimidin-2-yl]amino]benzoate
CID 112899747
4-[[2-(2-methoxycarbonylanilino)pyrimidin-4-yl]amino]benzoic acid
CID 113193856
N-(4-methoxypyrimidin-2-yl)-2,3-dimethylquinoxalin-6-amine
CID 170512498
4-[(2-methoxycarbonylpyrimidin-4-yl)amino]benzoic acid
CID 66288597

Frequently Asked Questions

What is the IUPAC name of 4-[(4-methoxypyrimidin-2-yl)amino]benzoic acid?
The IUPAC name of 4-[(4-methoxypyrimidin-2-yl)amino]benzoic acid (CID 43378936) is 4-[(4-methoxypyrimidin-2-yl)amino]benzoic acid.
What is the SMILES notation for 4-[(4-methoxypyrimidin-2-yl)amino]benzoic acid?
The canonical SMILES for 4-[(4-methoxypyrimidin-2-yl)amino]benzoic acid is COc1ccnc(Nc2ccc(C(=O)O)cc2)n1.
What is the InChIKey of 4-[(4-methoxypyrimidin-2-yl)amino]benzoic acid?
The InChIKey is YCUPYRQKVWMFTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11N3O3/c1-18-10-6-7-13-12(15-10)14-9-4-2-8(3-5-9)11(16)17/h2-7H,1H3,(H,16,17)(H,13,14,15).
What are the key properties of 4-[(4-methoxypyrimidin-2-yl)amino]benzoic acid?
4-[(4-methoxypyrimidin-2-yl)amino]benzoic acid has a molecular weight of 245.24 g/mol, XLogP of 1.93, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-methoxypyrimidin-2-yl)amino]benzoic acid is sourced from PubChem (CID 43378936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).