3-[[4-(propan-2-ylamino)quinazolin-2-yl]amino]benzoic acid

C18H18N4O2 — CID 91966067

IUPAC3-[[4-(propan-2-ylamino)quinazolin-2-yl]amino]benzoic acid
SMILESCC(C)Nc1nc(Nc2cccc(C(=O)O)c2)nc2ccccc12
InChIInChI=1S/C18H18N4O2/c1-11(2)19-16-14-8-3-4-9-15(14)21-18(22-16)20-13-7-5-6-12(10-13)17(23)24/h3-11H,1-2H3,(H,23,24)(H2,19,20,21,22)
InChIKeyGXXTXJZCXORDAG-UHFFFAOYSA-N
MW322.37 g/mol
LogP3.89
Rot. Bonds5

About 3-[[4-(propan-2-ylamino)quinazolin-2-yl]amino]benzoic acid

3-[[4-(propan-2-ylamino)quinazolin-2-yl]amino]benzoic acid (PubChem CID 91966067) has the molecular formula C18H18N4O2 and a molecular weight of 322.37 g/mol. Its IUPAC name is 3-[[4-(propan-2-ylamino)quinazolin-2-yl]amino]benzoic acid.

Molecular Properties

Compound Name3-[[4-(propan-2-ylamino)quinazolin-2-yl]amino]benzoic acid
PubChem CID91966067
Molecular FormulaC18H18N4O2
Molecular Weight322.37 g/mol
Exact Mass322.14
IUPAC Name3-[[4-(propan-2-ylamino)quinazolin-2-yl]amino]benzoic acid
SMILESCC(C)Nc1nc(Nc2cccc(C(=O)O)c2)nc2ccccc12
InChIInChI=1S/C18H18N4O2/c1-11(2)19-16-14-8-3-4-9-15(14)21-18(22-16)20-13-7-5-6-12(10-13)17(23)24/h3-11H,1-2H3,(H,23,24)(H2,19,20,21,22)
InChIKeyGXXTXJZCXORDAG-UHFFFAOYSA-N
XLogP3.89
TPSA87.14 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.37
LogP ≤ 53.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

2-N-phenyl-4-N-propan-2-ylquinazoline-2,4-diamine
CID 91966042
3-[[4-(4-methoxyanilino)quinazolin-2-yl]amino]benzoic acid
CID 71691164
3-[[4-[(2-methoxyphenyl)methylamino]quinazolin-2-yl]amino]benzoic acid
CID 91963258
3-[[4-(3-methoxypropylamino)quinazolin-2-yl]amino]benzoic acid
CID 91963329
2-[[2-(3-chloroanilino)quinazolin-4-yl]amino]propanoic acid
CID 91963906
2-N-(4-bromophenyl)-4-N-propan-2-ylquinazoline-2,4-diamine
CID 91966058
1-[3-[[4-(cyclopropylamino)quinazolin-2-yl]amino]phenyl]ethanone
CID 50946478
methyl 3-[[4-(4-methylanilino)quinazolin-2-yl]amino]benzoate
CID 71690613
3-[(2-phenylquinazolin-4-yl)amino]benzoic acid;hydrochloride
CID 2894714
N-[3-[(4-anilinoquinazolin-2-yl)amino]phenyl]acetamide
CID 71690531
3-[(2-methylquinolin-4-yl)amino]benzoic acid
CID 43419955
2-N-(3-methylphenyl)-4-N-phenylquinazoline-2,4-diamine
CID 71690518

Frequently Asked Questions

What is the IUPAC name of 3-[[4-(propan-2-ylamino)quinazolin-2-yl]amino]benzoic acid?
The IUPAC name of 3-[[4-(propan-2-ylamino)quinazolin-2-yl]amino]benzoic acid (CID 91966067) is 3-[[4-(propan-2-ylamino)quinazolin-2-yl]amino]benzoic acid.
What is the SMILES notation for 3-[[4-(propan-2-ylamino)quinazolin-2-yl]amino]benzoic acid?
The canonical SMILES for 3-[[4-(propan-2-ylamino)quinazolin-2-yl]amino]benzoic acid is CC(C)Nc1nc(Nc2cccc(C(=O)O)c2)nc2ccccc12.
What is the InChIKey of 3-[[4-(propan-2-ylamino)quinazolin-2-yl]amino]benzoic acid?
The InChIKey is GXXTXJZCXORDAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N4O2/c1-11(2)19-16-14-8-3-4-9-15(14)21-18(22-16)20-13-7-5-6-12(10-13)17(23)24/h3-11H,1-2H3,(H,23,24)(H2,19,20,21,22).
What are the key properties of 3-[[4-(propan-2-ylamino)quinazolin-2-yl]amino]benzoic acid?
3-[[4-(propan-2-ylamino)quinazolin-2-yl]amino]benzoic acid has a molecular weight of 322.37 g/mol, XLogP of 3.89, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(propan-2-ylamino)quinazolin-2-yl]amino]benzoic acid is sourced from PubChem (CID 91966067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).