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

C20H14N6O — CID 156783870

IUPAC4-hydroxy-3-[4-(pyrimidin-2-ylmethylamino)quinazolin-2-yl]benzonitrile
SMILESN#Cc1ccc(O)c(-c2nc(NCc3ncccn3)c3ccccc3n2)c1
InChIInChI=1S/C20H14N6O/c21-11-13-6-7-17(27)15(10-13)20-25-16-5-2-1-4-14(16)19(26-20)24-12-18-22-8-3-9-23-18/h1-10,27H,12H2,(H,24,25,26)
InChIKeyCEDIAVUISYTDCR-UHFFFAOYSA-N
MW354.37 g/mol
LogP3.28
Rot. Bonds4

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

4-hydroxy-3-[4-(pyrimidin-2-ylmethylamino)quinazolin-2-yl]benzonitrile (PubChem CID 156783870) has the molecular formula C20H14N6O and a molecular weight of 354.37 g/mol. Its IUPAC name is 4-hydroxy-3-[4-(pyrimidin-2-ylmethylamino)quinazolin-2-yl]benzonitrile.

Molecular Properties

Compound Name4-hydroxy-3-[4-(pyrimidin-2-ylmethylamino)quinazolin-2-yl]benzonitrile
PubChem CID156783870
Molecular FormulaC20H14N6O
Molecular Weight354.37 g/mol
Exact Mass354.12
IUPAC Name4-hydroxy-3-[4-(pyrimidin-2-ylmethylamino)quinazolin-2-yl]benzonitrile
SMILESN#Cc1ccc(O)c(-c2nc(NCc3ncccn3)c3ccccc3n2)c1
InChIInChI=1S/C20H14N6O/c21-11-13-6-7-17(27)15(10-13)20-25-16-5-2-1-4-14(16)19(26-20)24-12-18-22-8-3-9-23-18/h1-10,27H,12H2,(H,24,25,26)
InChIKeyCEDIAVUISYTDCR-UHFFFAOYSA-N
XLogP3.28
TPSA107.61 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.37
LogP ≤ 53.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 4-hydroxy-3-[4-(pyrimidin-2-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-(pyrimidin-2-ylmethylamino)quinazolin-2-yl]benzonitrile?
The IUPAC name of 4-hydroxy-3-[4-(pyrimidin-2-ylmethylamino)quinazolin-2-yl]benzonitrile (CID 156783870) is 4-hydroxy-3-[4-(pyrimidin-2-ylmethylamino)quinazolin-2-yl]benzonitrile.
What is the SMILES notation for 4-hydroxy-3-[4-(pyrimidin-2-ylmethylamino)quinazolin-2-yl]benzonitrile?
The canonical SMILES for 4-hydroxy-3-[4-(pyrimidin-2-ylmethylamino)quinazolin-2-yl]benzonitrile is N#Cc1ccc(O)c(-c2nc(NCc3ncccn3)c3ccccc3n2)c1.
What is the InChIKey of 4-hydroxy-3-[4-(pyrimidin-2-ylmethylamino)quinazolin-2-yl]benzonitrile?
The InChIKey is CEDIAVUISYTDCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14N6O/c21-11-13-6-7-17(27)15(10-13)20-25-16-5-2-1-4-14(16)19(26-20)24-12-18-22-8-3-9-23-18/h1-10,27H,12H2,(H,24,25,26).
What are the key properties of 4-hydroxy-3-[4-(pyrimidin-2-ylmethylamino)quinazolin-2-yl]benzonitrile?
4-hydroxy-3-[4-(pyrimidin-2-ylmethylamino)quinazolin-2-yl]benzonitrile has a molecular weight of 354.37 g/mol, XLogP of 3.28, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-3-[4-(pyrimidin-2-ylmethylamino)quinazolin-2-yl]benzonitrile is sourced from PubChem (CID 156783870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).