4-[(2-pyridin-4-ylquinazolin-4-yl)amino]benzoic acid

C20H14N4O2 — CID 127028392

IUPAC4-[(2-pyridin-4-ylquinazolin-4-yl)amino]benzoic acid
SMILESO=C(O)c1ccc(Nc2nc(-c3ccncc3)nc3ccccc23)cc1
InChIInChI=1S/C20H14N4O2/c25-20(26)14-5-7-15(8-6-14)22-19-16-3-1-2-4-17(16)23-18(24-19)13-9-11-21-12-10-13/h1-12H,(H,25,26)(H,22,23,24)
InChIKeyQYJWXOYAPRIBLA-UHFFFAOYSA-N
MW342.36 g/mol
LogP4.13
Rot. Bonds4

About 4-[(2-pyridin-4-ylquinazolin-4-yl)amino]benzoic acid

4-[(2-pyridin-4-ylquinazolin-4-yl)amino]benzoic acid (PubChem CID 127028392) has the molecular formula C20H14N4O2 and a molecular weight of 342.36 g/mol. Its IUPAC name is 4-[(2-pyridin-4-ylquinazolin-4-yl)amino]benzoic acid.

Molecular Properties

Compound Name4-[(2-pyridin-4-ylquinazolin-4-yl)amino]benzoic acid
PubChem CID127028392
Molecular FormulaC20H14N4O2
Molecular Weight342.36 g/mol
Exact Mass342.11
IUPAC Name4-[(2-pyridin-4-ylquinazolin-4-yl)amino]benzoic acid
SMILESO=C(O)c1ccc(Nc2nc(-c3ccncc3)nc3ccccc23)cc1
InChIInChI=1S/C20H14N4O2/c25-20(26)14-5-7-15(8-6-14)22-19-16-3-1-2-4-17(16)23-18(24-19)13-9-11-21-12-10-13/h1-12H,(H,25,26)(H,22,23,24)
InChIKeyQYJWXOYAPRIBLA-UHFFFAOYSA-N
XLogP4.13
TPSA88.00 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.36
LogP ≤ 54.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[(2-pyridin-4-ylquinazolin-4-yl)amino]benzoic acid?
The IUPAC name of 4-[(2-pyridin-4-ylquinazolin-4-yl)amino]benzoic acid (CID 127028392) is 4-[(2-pyridin-4-ylquinazolin-4-yl)amino]benzoic acid.
What is the SMILES notation for 4-[(2-pyridin-4-ylquinazolin-4-yl)amino]benzoic acid?
The canonical SMILES for 4-[(2-pyridin-4-ylquinazolin-4-yl)amino]benzoic acid is O=C(O)c1ccc(Nc2nc(-c3ccncc3)nc3ccccc23)cc1.
What is the InChIKey of 4-[(2-pyridin-4-ylquinazolin-4-yl)amino]benzoic acid?
The InChIKey is QYJWXOYAPRIBLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14N4O2/c25-20(26)14-5-7-15(8-6-14)22-19-16-3-1-2-4-17(16)23-18(24-19)13-9-11-21-12-10-13/h1-12H,(H,25,26)(H,22,23,24).
What are the key properties of 4-[(2-pyridin-4-ylquinazolin-4-yl)amino]benzoic acid?
4-[(2-pyridin-4-ylquinazolin-4-yl)amino]benzoic acid has a molecular weight of 342.36 g/mol, XLogP of 4.13, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-pyridin-4-ylquinazolin-4-yl)amino]benzoic acid is sourced from PubChem (CID 127028392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).