4-hydroxy-3-[4-(pyridin-3-ylmethylamino)quinazolin-2-yl]benzonitrile

C21H15N5O — CID 142747584

IUPAC4-hydroxy-3-[4-(pyridin-3-ylmethylamino)quinazolin-2-yl]benzonitrile
SMILESN#Cc1ccc(O)c(-c2nc(NCc3cccnc3)c3ccccc3n2)c1
InChIInChI=1S/C21H15N5O/c22-11-14-7-8-19(27)17(10-14)21-25-18-6-2-1-5-16(18)20(26-21)24-13-15-4-3-9-23-12-15/h1-10,12,27H,13H2,(H,24,25,26)
InChIKeyBPTUCHARDQHTEK-UHFFFAOYSA-N
MW353.39 g/mol
LogP3.88
Rot. Bonds4

About 4-hydroxy-3-[4-(pyridin-3-ylmethylamino)quinazolin-2-yl]benzonitrile

4-hydroxy-3-[4-(pyridin-3-ylmethylamino)quinazolin-2-yl]benzonitrile (PubChem CID 142747584) has the molecular formula C21H15N5O and a molecular weight of 353.39 g/mol. Its IUPAC name is 4-hydroxy-3-[4-(pyridin-3-ylmethylamino)quinazolin-2-yl]benzonitrile.

Molecular Properties

Compound Name4-hydroxy-3-[4-(pyridin-3-ylmethylamino)quinazolin-2-yl]benzonitrile
PubChem CID142747584
Molecular FormulaC21H15N5O
Molecular Weight353.39 g/mol
Exact Mass353.13
IUPAC Name4-hydroxy-3-[4-(pyridin-3-ylmethylamino)quinazolin-2-yl]benzonitrile
SMILESN#Cc1ccc(O)c(-c2nc(NCc3cccnc3)c3ccccc3n2)c1
InChIInChI=1S/C21H15N5O/c22-11-14-7-8-19(27)17(10-14)21-25-18-6-2-1-5-16(18)20(26-21)24-13-15-4-3-9-23-12-15/h1-10,12,27H,13H2,(H,24,25,26)
InChIKeyBPTUCHARDQHTEK-UHFFFAOYSA-N
XLogP3.88
TPSA94.72 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.39
LogP ≤ 53.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 4-hydroxy-3-[4-(pyridin-3-ylmethylamino)quinazolin-2-yl]benzonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-3-[4-(pyridin-3-ylmethylamino)quinazolin-2-yl]benzonitrile?
The IUPAC name of 4-hydroxy-3-[4-(pyridin-3-ylmethylamino)quinazolin-2-yl]benzonitrile (CID 142747584) is 4-hydroxy-3-[4-(pyridin-3-ylmethylamino)quinazolin-2-yl]benzonitrile.
What is the SMILES notation for 4-hydroxy-3-[4-(pyridin-3-ylmethylamino)quinazolin-2-yl]benzonitrile?
The canonical SMILES for 4-hydroxy-3-[4-(pyridin-3-ylmethylamino)quinazolin-2-yl]benzonitrile is N#Cc1ccc(O)c(-c2nc(NCc3cccnc3)c3ccccc3n2)c1.
What is the InChIKey of 4-hydroxy-3-[4-(pyridin-3-ylmethylamino)quinazolin-2-yl]benzonitrile?
The InChIKey is BPTUCHARDQHTEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15N5O/c22-11-14-7-8-19(27)17(10-14)21-25-18-6-2-1-5-16(18)20(26-21)24-13-15-4-3-9-23-12-15/h1-10,12,27H,13H2,(H,24,25,26).
What are the key properties of 4-hydroxy-3-[4-(pyridin-3-ylmethylamino)quinazolin-2-yl]benzonitrile?
4-hydroxy-3-[4-(pyridin-3-ylmethylamino)quinazolin-2-yl]benzonitrile has a molecular weight of 353.39 g/mol, XLogP of 3.88, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-3-[4-(pyridin-3-ylmethylamino)quinazolin-2-yl]benzonitrile is sourced from PubChem (CID 142747584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).