4-[(6-iodoquinazolin-4-yl)amino]benzoic acid

C15H10IN3O2 — CID 7137666

IUPAC4-[(6-iodoquinazolin-4-yl)amino]benzoic acid
SMILESO=C(O)c1ccc(Nc2ncnc3ccc(I)cc23)cc1
InChIInChI=1S/C15H10IN3O2/c16-10-3-6-13-12(7-10)14(18-8-17-13)19-11-4-1-9(2-5-11)15(20)21/h1-8H,(H,20,21)(H,17,18,19)
InChIKeyIKIUQLXOAWWPJA-UHFFFAOYSA-N
MW391.17 g/mol
LogP3.68
Rot. Bonds3

About 4-[(6-iodoquinazolin-4-yl)amino]benzoic acid

4-[(6-iodoquinazolin-4-yl)amino]benzoic acid (PubChem CID 7137666) has the molecular formula C15H10IN3O2 and a molecular weight of 391.17 g/mol. Its IUPAC name is 4-[(6-iodoquinazolin-4-yl)amino]benzoic acid.

Molecular Properties

Compound Name4-[(6-iodoquinazolin-4-yl)amino]benzoic acid
PubChem CID7137666
Molecular FormulaC15H10IN3O2
Molecular Weight391.17 g/mol
Exact Mass390.98
IUPAC Name4-[(6-iodoquinazolin-4-yl)amino]benzoic acid
SMILESO=C(O)c1ccc(Nc2ncnc3ccc(I)cc23)cc1
InChIInChI=1S/C15H10IN3O2/c16-10-3-6-13-12(7-10)14(18-8-17-13)19-11-4-1-9(2-5-11)15(20)21/h1-8H,(H,20,21)(H,17,18,19)
InChIKeyIKIUQLXOAWWPJA-UHFFFAOYSA-N
XLogP3.68
TPSA75.11 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.17
LogP ≤ 53.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

Analyze 4-[(6-iodoquinazolin-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

4-[(2-Amino-6-methyl-4-pyrimidinyl)amino]benzoic acid
CID 618348
Anthranilic acid, N-(2-anilino-4-pyrimidinyl)-
CID 55970
4,4'-(Pyrimidine-2,4-diyldiimino)dibenzoic acid
CID 779302
Bisanilinopyrimidine, 3n
CID 70702127
Bisanilinopyrimidine, 4a
CID 70702132
Deoxyaminopteroic Acid
CID 72441
2-({2-[(4-Carboxyphenyl)amino]pyrimidin-4-yl}amino)benzoic acid
CID 698343
3-[(6-Methylquinazolin-4-yl)amino]benzoic acid
CID 735129
2-{[2-(Quinolin-6-ylamino)pyrimidin-4-yl]amino}benzoic acid
CID 23647266
4-{[4-(Phenylamino)pyrimidin-2-Yl]amino}benzoic Acid
CID 56587958
4-({4-[(2-Fluorophenyl)amino]pyrimidin-2-Yl}amino)benzoic Acid
CID 56587961
4-{[4-(Biphenyl-2-Ylamino)pyrimidin-2-Yl]amino}benzoic Acid
CID 56587962

Frequently Asked Questions

What is the IUPAC name of 4-[(6-iodoquinazolin-4-yl)amino]benzoic acid?
The IUPAC name of 4-[(6-iodoquinazolin-4-yl)amino]benzoic acid (CID 7137666) is 4-[(6-iodoquinazolin-4-yl)amino]benzoic acid.
What is the SMILES notation for 4-[(6-iodoquinazolin-4-yl)amino]benzoic acid?
The canonical SMILES for 4-[(6-iodoquinazolin-4-yl)amino]benzoic acid is O=C(O)c1ccc(Nc2ncnc3ccc(I)cc23)cc1.
What is the InChIKey of 4-[(6-iodoquinazolin-4-yl)amino]benzoic acid?
The InChIKey is IKIUQLXOAWWPJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10IN3O2/c16-10-3-6-13-12(7-10)14(18-8-17-13)19-11-4-1-9(2-5-11)15(20)21/h1-8H,(H,20,21)(H,17,18,19).
What are the key properties of 4-[(6-iodoquinazolin-4-yl)amino]benzoic acid?
4-[(6-iodoquinazolin-4-yl)amino]benzoic acid has a molecular weight of 391.17 g/mol, XLogP of 3.68, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(6-iodoquinazolin-4-yl)amino]benzoic acid is sourced from PubChem (CID 7137666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).