4-(8-cyclopropyl-7-hydroxy-4-oxo-2-propan-2-ylquinazolin-3-yl)benzonitrile

C21H19N3O2 — CID 59777567

IUPAC4-(8-cyclopropyl-7-hydroxy-4-oxo-2-propan-2-ylquinazolin-3-yl)benzonitrile
SMILESCC(C)c1nc2c(C3CC3)c(O)ccc2c(=O)n1-c1ccc(C#N)cc1
InChIInChI=1S/C21H19N3O2/c1-12(2)20-23-19-16(9-10-17(25)18(19)14-5-6-14)21(26)24(20)15-7-3-13(11-22)4-8-15/h3-4,7-10,12,14,25H,5-6H2,1-2H3
InChIKeyBQCGBVFNODQDSG-UHFFFAOYSA-N
MW345.40 g/mol
LogP3.96
Rot. Bonds3

About 4-(8-cyclopropyl-7-hydroxy-4-oxo-2-propan-2-ylquinazolin-3-yl)benzonitrile

4-(8-cyclopropyl-7-hydroxy-4-oxo-2-propan-2-ylquinazolin-3-yl)benzonitrile (PubChem CID 59777567) has the molecular formula C21H19N3O2 and a molecular weight of 345.40 g/mol. Its IUPAC name is 4-(8-cyclopropyl-7-hydroxy-4-oxo-2-propan-2-ylquinazolin-3-yl)benzonitrile.

Molecular Properties

Compound Name4-(8-cyclopropyl-7-hydroxy-4-oxo-2-propan-2-ylquinazolin-3-yl)benzonitrile
PubChem CID59777567
Molecular FormulaC21H19N3O2
Molecular Weight345.40 g/mol
Exact Mass345.15
IUPAC Name4-(8-cyclopropyl-7-hydroxy-4-oxo-2-propan-2-ylquinazolin-3-yl)benzonitrile
SMILESCC(C)c1nc2c(C3CC3)c(O)ccc2c(=O)n1-c1ccc(C#N)cc1
InChIInChI=1S/C21H19N3O2/c1-12(2)20-23-19-16(9-10-17(25)18(19)14-5-6-14)21(26)24(20)15-7-3-13(11-22)4-8-15/h3-4,7-10,12,14,25H,5-6H2,1-2H3
InChIKeyBQCGBVFNODQDSG-UHFFFAOYSA-N
XLogP3.96
TPSA78.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.40
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-(8-cyclopropyl-7-hydroxy-4-oxo-2-propan-2-ylquinazolin-3-yl)benzonitrile?
The IUPAC name of 4-(8-cyclopropyl-7-hydroxy-4-oxo-2-propan-2-ylquinazolin-3-yl)benzonitrile (CID 59777567) is 4-(8-cyclopropyl-7-hydroxy-4-oxo-2-propan-2-ylquinazolin-3-yl)benzonitrile.
What is the SMILES notation for 4-(8-cyclopropyl-7-hydroxy-4-oxo-2-propan-2-ylquinazolin-3-yl)benzonitrile?
The canonical SMILES for 4-(8-cyclopropyl-7-hydroxy-4-oxo-2-propan-2-ylquinazolin-3-yl)benzonitrile is CC(C)c1nc2c(C3CC3)c(O)ccc2c(=O)n1-c1ccc(C#N)cc1.
What is the InChIKey of 4-(8-cyclopropyl-7-hydroxy-4-oxo-2-propan-2-ylquinazolin-3-yl)benzonitrile?
The InChIKey is BQCGBVFNODQDSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N3O2/c1-12(2)20-23-19-16(9-10-17(25)18(19)14-5-6-14)21(26)24(20)15-7-3-13(11-22)4-8-15/h3-4,7-10,12,14,25H,5-6H2,1-2H3.
What are the key properties of 4-(8-cyclopropyl-7-hydroxy-4-oxo-2-propan-2-ylquinazolin-3-yl)benzonitrile?
4-(8-cyclopropyl-7-hydroxy-4-oxo-2-propan-2-ylquinazolin-3-yl)benzonitrile has a molecular weight of 345.40 g/mol, XLogP of 3.96, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(8-cyclopropyl-7-hydroxy-4-oxo-2-propan-2-ylquinazolin-3-yl)benzonitrile is sourced from PubChem (CID 59777567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).