4-[[2-(2-ethoxyanilino)pyrimidin-4-yl]amino]benzoic acid

C19H18N4O3 — CID 113193845

IUPAC4-[[2-(2-ethoxyanilino)pyrimidin-4-yl]amino]benzoic acid
SMILESCCOc1ccccc1Nc1nccc(Nc2ccc(C(=O)O)cc2)n1
InChIInChI=1S/C19H18N4O3/c1-2-26-16-6-4-3-5-15(16)22-19-20-12-11-17(23-19)21-14-9-7-13(8-10-14)18(24)25/h3-12H,2H2,1H3,(H,24,25)(H2,20,21,22,23)
InChIKeyNTZXLFHWKRMLBT-UHFFFAOYSA-N
MW350.38 g/mol
LogP4.06
Rot. Bonds7

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

4-[[2-(2-ethoxyanilino)pyrimidin-4-yl]amino]benzoic acid (PubChem CID 113193845) has the molecular formula C19H18N4O3 and a molecular weight of 350.38 g/mol. Its IUPAC name is 4-[[2-(2-ethoxyanilino)pyrimidin-4-yl]amino]benzoic acid.

Molecular Properties

Compound Name4-[[2-(2-ethoxyanilino)pyrimidin-4-yl]amino]benzoic acid
PubChem CID113193845
Molecular FormulaC19H18N4O3
Molecular Weight350.38 g/mol
Exact Mass350.14
IUPAC Name4-[[2-(2-ethoxyanilino)pyrimidin-4-yl]amino]benzoic acid
SMILESCCOc1ccccc1Nc1nccc(Nc2ccc(C(=O)O)cc2)n1
InChIInChI=1S/C19H18N4O3/c1-2-26-16-6-4-3-5-15(16)22-19-20-12-11-17(23-19)21-14-9-7-13(8-10-14)18(24)25/h3-12H,2H2,1H3,(H,24,25)(H2,20,21,22,23)
InChIKeyNTZXLFHWKRMLBT-UHFFFAOYSA-N
XLogP4.06
TPSA96.37 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.38
LogP ≤ 54.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 4-[[2-(2-ethoxyanilino)pyrimidin-4-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

2-N-(2-ethoxyphenyl)-4-N-(4-ethoxyphenyl)pyrimidine-2,4-diamine
CID 112904866
4-[[2-(2-ethoxyanilino)-6-methylpyrimidin-4-yl]amino]benzoic acid
CID 113194356
4-[[4-(2-methoxyanilino)pyrimidin-2-yl]amino]benzoic acid
CID 70702136
2-N-(2-ethoxyphenyl)-4-N-(4-ethylphenyl)pyrimidine-2,4-diamine
CID 112902830
4-[[2-(2-methoxycarbonylanilino)pyrimidin-4-yl]amino]benzoic acid
CID 113193856
4-[[4-[2-(trifluoromethoxy)anilino]pyrimidin-2-yl]amino]benzoic acid
CID 56587968
4-[[2-(4-ethoxycarbonylanilino)pyrimidin-4-yl]amino]benzoic acid
CID 113193873
4-[[4-(2-ethoxyanilino)pyrimidin-2-yl]amino]benzonitrile
CID 112904860
2-[[4-(2-ethoxyanilino)pyrimidin-2-yl]amino]benzonitrile
CID 112904858
4-[[4-(2-bromoanilino)pyrimidin-2-yl]amino]benzoic acid
CID 56587964
methyl 4-[[4-(2-methoxyanilino)pyrimidin-2-yl]amino]benzoate
CID 112904543
1-[4-[[4-(2-propan-2-yloxyanilino)pyrimidin-2-yl]amino]phenyl]ethanone
CID 112905111

Frequently Asked Questions

What is the IUPAC name of 4-[[2-(2-ethoxyanilino)pyrimidin-4-yl]amino]benzoic acid?
The IUPAC name of 4-[[2-(2-ethoxyanilino)pyrimidin-4-yl]amino]benzoic acid (CID 113193845) is 4-[[2-(2-ethoxyanilino)pyrimidin-4-yl]amino]benzoic acid.
What is the SMILES notation for 4-[[2-(2-ethoxyanilino)pyrimidin-4-yl]amino]benzoic acid?
The canonical SMILES for 4-[[2-(2-ethoxyanilino)pyrimidin-4-yl]amino]benzoic acid is CCOc1ccccc1Nc1nccc(Nc2ccc(C(=O)O)cc2)n1.
What is the InChIKey of 4-[[2-(2-ethoxyanilino)pyrimidin-4-yl]amino]benzoic acid?
The InChIKey is NTZXLFHWKRMLBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N4O3/c1-2-26-16-6-4-3-5-15(16)22-19-20-12-11-17(23-19)21-14-9-7-13(8-10-14)18(24)25/h3-12H,2H2,1H3,(H,24,25)(H2,20,21,22,23).
What are the key properties of 4-[[2-(2-ethoxyanilino)pyrimidin-4-yl]amino]benzoic acid?
4-[[2-(2-ethoxyanilino)pyrimidin-4-yl]amino]benzoic acid has a molecular weight of 350.38 g/mol, XLogP of 4.06, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-(2-ethoxyanilino)pyrimidin-4-yl]amino]benzoic acid is sourced from PubChem (CID 113193845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).