3-[[4-[(2-methoxyphenyl)methylamino]quinazolin-2-yl]amino]benzoic acid

C23H20N4O3 — CID 91963258

IUPAC3-[[4-[(2-methoxyphenyl)methylamino]quinazolin-2-yl]amino]benzoic acid
SMILESCOc1ccccc1CNc1nc(Nc2cccc(C(=O)O)c2)nc2ccccc12
InChIInChI=1S/C23H20N4O3/c1-30-20-12-5-2-7-16(20)14-24-21-18-10-3-4-11-19(18)26-23(27-21)25-17-9-6-8-15(13-17)22(28)29/h2-13H,14H2,1H3,(H,28,29)(H2,24,25,26,27)
InChIKeyGIRBNJSYOUHHHS-UHFFFAOYSA-N
MW400.44 g/mol
LogP4.69
Rot. Bonds7

About 3-[[4-[(2-methoxyphenyl)methylamino]quinazolin-2-yl]amino]benzoic acid

3-[[4-[(2-methoxyphenyl)methylamino]quinazolin-2-yl]amino]benzoic acid (PubChem CID 91963258) has the molecular formula C23H20N4O3 and a molecular weight of 400.44 g/mol. Its IUPAC name is 3-[[4-[(2-methoxyphenyl)methylamino]quinazolin-2-yl]amino]benzoic acid.

Molecular Properties

Compound Name3-[[4-[(2-methoxyphenyl)methylamino]quinazolin-2-yl]amino]benzoic acid
PubChem CID91963258
Molecular FormulaC23H20N4O3
Molecular Weight400.44 g/mol
Exact Mass400.15
IUPAC Name3-[[4-[(2-methoxyphenyl)methylamino]quinazolin-2-yl]amino]benzoic acid
SMILESCOc1ccccc1CNc1nc(Nc2cccc(C(=O)O)c2)nc2ccccc12
InChIInChI=1S/C23H20N4O3/c1-30-20-12-5-2-7-16(20)14-24-21-18-10-3-4-11-19(18)26-23(27-21)25-17-9-6-8-15(13-17)22(28)29/h2-13H,14H2,1H3,(H,28,29)(H2,24,25,26,27)
InChIKeyGIRBNJSYOUHHHS-UHFFFAOYSA-N
XLogP4.69
TPSA96.37 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.44
LogP ≤ 54.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 3-[[4-[(2-methoxyphenyl)methylamino]quinazolin-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

3-[[4-[(2-methoxyphenyl)methylamino]quinazolin-2-yl]amino]phenol
CID 91963240
1-[3-[[4-[(2-methoxyphenyl)methylamino]quinazolin-2-yl]amino]phenyl]ethanol
CID 91963252
3-[[4-(3-methoxypropylamino)quinazolin-2-yl]amino]benzoic acid
CID 91963329
3-[[4-(4-methoxyanilino)quinazolin-2-yl]amino]benzoic acid
CID 71691164
3-[[4-(propan-2-ylamino)quinazolin-2-yl]amino]benzoic acid
CID 91966067
2-N-(2-methoxy-5-methylphenyl)-4-N-[(2-methoxyphenyl)methyl]quinazoline-2,4-diamine
CID 91963270
1-[3-[[4-[(4-fluorophenyl)methylamino]quinazolin-2-yl]amino]phenyl]ethanone
CID 91963399
methyl 3-[[4-[(2-methoxyphenyl)methylamino]-6-methylpyrimidin-2-yl]amino]benzoate
CID 112918264
4-N-[(2-chlorophenyl)methyl]-2-N-(3,5-dimethoxyphenyl)quinazoline-2,4-diamine
CID 71690729
1-[3-[[4-[(2-methoxyphenyl)methylamino]pyrimidin-2-yl]amino]phenyl]ethanone
CID 112892209
2-N-cyclopentyl-4-N-[(2-methoxyphenyl)methyl]quinazoline-2,4-diamine
CID 91963368
2-N-[(2-methoxyphenyl)methyl]-4-N-(thiophen-2-ylmethyl)quinazoline-2,4-diamine
CID 91963631

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[(2-methoxyphenyl)methylamino]quinazolin-2-yl]amino]benzoic acid?
The IUPAC name of 3-[[4-[(2-methoxyphenyl)methylamino]quinazolin-2-yl]amino]benzoic acid (CID 91963258) is 3-[[4-[(2-methoxyphenyl)methylamino]quinazolin-2-yl]amino]benzoic acid.
What is the SMILES notation for 3-[[4-[(2-methoxyphenyl)methylamino]quinazolin-2-yl]amino]benzoic acid?
The canonical SMILES for 3-[[4-[(2-methoxyphenyl)methylamino]quinazolin-2-yl]amino]benzoic acid is COc1ccccc1CNc1nc(Nc2cccc(C(=O)O)c2)nc2ccccc12.
What is the InChIKey of 3-[[4-[(2-methoxyphenyl)methylamino]quinazolin-2-yl]amino]benzoic acid?
The InChIKey is GIRBNJSYOUHHHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20N4O3/c1-30-20-12-5-2-7-16(20)14-24-21-18-10-3-4-11-19(18)26-23(27-21)25-17-9-6-8-15(13-17)22(28)29/h2-13H,14H2,1H3,(H,28,29)(H2,24,25,26,27).
What are the key properties of 3-[[4-[(2-methoxyphenyl)methylamino]quinazolin-2-yl]amino]benzoic acid?
3-[[4-[(2-methoxyphenyl)methylamino]quinazolin-2-yl]amino]benzoic acid has a molecular weight of 400.44 g/mol, XLogP of 4.69, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[(2-methoxyphenyl)methylamino]quinazolin-2-yl]amino]benzoic acid is sourced from PubChem (CID 91963258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).