3-[(2-phenylquinazolin-4-yl)amino]benzoic acid;hydrochloride

C21H16ClN3O2 — CID 2894714

IUPAC3-[(2-phenylquinazolin-4-yl)amino]benzoic acid;hydrochloride
SMILESCl.O=C(O)c1cccc(Nc2nc(-c3ccccc3)nc3ccccc23)c1
InChIInChI=1S/C21H15N3O2.ClH/c25-21(26)15-9-6-10-16(13-15)22-20-17-11-4-5-12-18(17)23-19(24-20)14-7-2-1-3-8-14;/h1-13H,(H,25,26)(H,22,23,24);1H
InChIKeyHTBVZMCJEBJUME-UHFFFAOYSA-N
MW377.83 g/mol
LogP5.16
Rot. Bonds4

About 3-[(2-phenylquinazolin-4-yl)amino]benzoic acid;hydrochloride

3-[(2-phenylquinazolin-4-yl)amino]benzoic acid;hydrochloride (PubChem CID 2894714) has the molecular formula C21H16ClN3O2 and a molecular weight of 377.83 g/mol. Its IUPAC name is 3-[(2-phenylquinazolin-4-yl)amino]benzoic acid;hydrochloride.

Molecular Properties

Compound Name3-[(2-phenylquinazolin-4-yl)amino]benzoic acid;hydrochloride
PubChem CID2894714
Molecular FormulaC21H16ClN3O2
Molecular Weight377.83 g/mol
Exact Mass377.09
IUPAC Name3-[(2-phenylquinazolin-4-yl)amino]benzoic acid;hydrochloride
SMILESCl.O=C(O)c1cccc(Nc2nc(-c3ccccc3)nc3ccccc23)c1
InChIInChI=1S/C21H15N3O2.ClH/c25-21(26)15-9-6-10-16(13-15)22-20-17-11-4-5-12-18(17)23-19(24-20)14-7-2-1-3-8-14;/h1-13H,(H,25,26)(H,22,23,24);1H
InChIKeyHTBVZMCJEBJUME-UHFFFAOYSA-N
XLogP5.16
TPSA75.11 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500377.83
LogP ≤ 55.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[(2-phenylquinazolin-4-yl)amino]benzoic acid;hydrochloride?
The IUPAC name of 3-[(2-phenylquinazolin-4-yl)amino]benzoic acid;hydrochloride (CID 2894714) is 3-[(2-phenylquinazolin-4-yl)amino]benzoic acid;hydrochloride.
What is the SMILES notation for 3-[(2-phenylquinazolin-4-yl)amino]benzoic acid;hydrochloride?
The canonical SMILES for 3-[(2-phenylquinazolin-4-yl)amino]benzoic acid;hydrochloride is Cl.O=C(O)c1cccc(Nc2nc(-c3ccccc3)nc3ccccc23)c1.
What is the InChIKey of 3-[(2-phenylquinazolin-4-yl)amino]benzoic acid;hydrochloride?
The InChIKey is HTBVZMCJEBJUME-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15N3O2.ClH/c25-21(26)15-9-6-10-16(13-15)22-20-17-11-4-5-12-18(17)23-19(24-20)14-7-2-1-3-8-14;/h1-13H,(H,25,26)(H,22,23,24);1H.
What are the key properties of 3-[(2-phenylquinazolin-4-yl)amino]benzoic acid;hydrochloride?
3-[(2-phenylquinazolin-4-yl)amino]benzoic acid;hydrochloride has a molecular weight of 377.83 g/mol, XLogP of 5.16, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-phenylquinazolin-4-yl)amino]benzoic acid;hydrochloride is sourced from PubChem (CID 2894714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).