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

C22H17N3O2 — CID 1190114

IUPAC4-[[2-(3-methylphenyl)quinazolin-4-yl]amino]benzoic acid
SMILESCc1cccc(-c2nc(Nc3ccc(C(=O)O)cc3)c3ccccc3n2)c1
InChIInChI=1S/C22H17N3O2/c1-14-5-4-6-16(13-14)20-24-19-8-3-2-7-18(19)21(25-20)23-17-11-9-15(10-12-17)22(26)27/h2-13H,1H3,(H,26,27)(H,23,24,25)
InChIKeyGRHVGELKFLMPKV-UHFFFAOYSA-N
MW355.40 g/mol
LogP5.05
Rot. Bonds4

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

4-[[2-(3-methylphenyl)quinazolin-4-yl]amino]benzoic acid (PubChem CID 1190114) has the molecular formula C22H17N3O2 and a molecular weight of 355.40 g/mol. Its IUPAC name is 4-[[2-(3-methylphenyl)quinazolin-4-yl]amino]benzoic acid.

Molecular Properties

Compound Name4-[[2-(3-methylphenyl)quinazolin-4-yl]amino]benzoic acid
PubChem CID1190114
Molecular FormulaC22H17N3O2
Molecular Weight355.40 g/mol
Exact Mass355.13
IUPAC Name4-[[2-(3-methylphenyl)quinazolin-4-yl]amino]benzoic acid
SMILESCc1cccc(-c2nc(Nc3ccc(C(=O)O)cc3)c3ccccc3n2)c1
InChIInChI=1S/C22H17N3O2/c1-14-5-4-6-16(13-14)20-24-19-8-3-2-7-18(19)21(25-20)23-17-11-9-15(10-12-17)22(26)27/h2-13H,1H3,(H,26,27)(H,23,24,25)
InChIKeyGRHVGELKFLMPKV-UHFFFAOYSA-N
XLogP5.05
TPSA75.11 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500355.40
LogP ≤ 55.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[[2-(3-methylphenyl)quinazolin-4-yl]amino]benzoic acid?
The IUPAC name of 4-[[2-(3-methylphenyl)quinazolin-4-yl]amino]benzoic acid (CID 1190114) is 4-[[2-(3-methylphenyl)quinazolin-4-yl]amino]benzoic acid.
What is the SMILES notation for 4-[[2-(3-methylphenyl)quinazolin-4-yl]amino]benzoic acid?
The canonical SMILES for 4-[[2-(3-methylphenyl)quinazolin-4-yl]amino]benzoic acid is Cc1cccc(-c2nc(Nc3ccc(C(=O)O)cc3)c3ccccc3n2)c1.
What is the InChIKey of 4-[[2-(3-methylphenyl)quinazolin-4-yl]amino]benzoic acid?
The InChIKey is GRHVGELKFLMPKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17N3O2/c1-14-5-4-6-16(13-14)20-24-19-8-3-2-7-18(19)21(25-20)23-17-11-9-15(10-12-17)22(26)27/h2-13H,1H3,(H,26,27)(H,23,24,25).
What are the key properties of 4-[[2-(3-methylphenyl)quinazolin-4-yl]amino]benzoic acid?
4-[[2-(3-methylphenyl)quinazolin-4-yl]amino]benzoic acid has a molecular weight of 355.40 g/mol, XLogP of 5.05, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-(3-methylphenyl)quinazolin-4-yl]amino]benzoic acid is sourced from PubChem (CID 1190114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).