3-[3-methyl-6-[(4R)-5-methyl-2,5-diazabicyclo[2.2.0]hexan-2-yl]-4-oxoquinazolin-2-yl]benzonitrile

C21H19N5O — CID 90463890

IUPAC3-[3-methyl-6-[(4R)-5-methyl-2,5-diazabicyclo[2.2.0]hexan-2-yl]-4-oxoquinazolin-2-yl]benzonitrile
SMILESCN1CC2[C@H]1CN2c1ccc2nc(-c3cccc(C#N)c3)n(C)c(=O)c2c1
InChIInChI=1S/C21H19N5O/c1-24-11-19-18(24)12-26(19)15-6-7-17-16(9-15)21(27)25(2)20(23-17)14-5-3-4-13(8-14)10-22/h3-9,18-19H,11-12H2,1-2H3/t18-,19?/m1/s1
InChIKeyBYRSDIUKQDIBDN-MRTLOADZSA-N
MW357.42 g/mol
LogP1.97
Rot. Bonds2

About 3-[3-methyl-6-[(4R)-5-methyl-2,5-diazabicyclo[2.2.0]hexan-2-yl]-4-oxoquinazolin-2-yl]benzonitrile

3-[3-methyl-6-[(4R)-5-methyl-2,5-diazabicyclo[2.2.0]hexan-2-yl]-4-oxoquinazolin-2-yl]benzonitrile (PubChem CID 90463890) has the molecular formula C21H19N5O and a molecular weight of 357.42 g/mol. Its IUPAC name is 3-[3-methyl-6-[(4R)-5-methyl-2,5-diazabicyclo[2.2.0]hexan-2-yl]-4-oxoquinazolin-2-yl]benzonitrile.

Molecular Properties

Compound Name3-[3-methyl-6-[(4R)-5-methyl-2,5-diazabicyclo[2.2.0]hexan-2-yl]-4-oxoquinazolin-2-yl]benzonitrile
PubChem CID90463890
Molecular FormulaC21H19N5O
Molecular Weight357.42 g/mol
Exact Mass357.16
IUPAC Name3-[3-methyl-6-[(4R)-5-methyl-2,5-diazabicyclo[2.2.0]hexan-2-yl]-4-oxoquinazolin-2-yl]benzonitrile
SMILESCN1CC2[C@H]1CN2c1ccc2nc(-c3cccc(C#N)c3)n(C)c(=O)c2c1
InChIInChI=1S/C21H19N5O/c1-24-11-19-18(24)12-26(19)15-6-7-17-16(9-15)21(27)25(2)20(23-17)14-5-3-4-13(8-14)10-22/h3-9,18-19H,11-12H2,1-2H3/t18-,19?/m1/s1
InChIKeyBYRSDIUKQDIBDN-MRTLOADZSA-N
XLogP1.97
TPSA65.16 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.42
LogP ≤ 51.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-(3-chlorophenyl)-3-methyl-6-[(4R)-5-methyl-2,5-diazabicyclo[2.2.0]hexan-2-yl]quinazolin-4-one
CID 90463887
3-[3-(3-hydroxy-2,2-dimethylpropyl)-4-oxo-6-(4-propyl-1,4-diazepan-1-yl)quinazolin-2-yl]benzonitrile
CID 123946140
2-(1-bromoethyl)-3-methyl-4-oxoquinazoline-6-carbonitrile
CID 59993458
3-[1-[2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]benzonitrile
CID 169301226
2-(3-fluorophenyl)-1-methylbenzimidazole-5-carbonitrile
CID 65034830
6-(1,4-diazabicyclo[3.2.2]nonan-4-yl)-3-methyl-2-(5-methylfuran-2-yl)quinazolin-4-one
CID 51353313
3-(8-methyl-7-oxo-2-phenoxypteridin-6-yl)benzonitrile
CID 3232735
(4aR,13bR)-4-methyl-8-oxo-2,3,4a,5,6,13b-hexahydro-1H-1,6-naphthyridino[5,6-b]quinazoline-10-carbonitrile
CID 176751933
3-methyl-4-oxo-2-(1-piperazin-1-ylethyl)quinazoline-6-carbonitrile
CID 142977081
3,6-dimethyl-2-(6-methyl-2-pyridinyl)quinazolin-4-one
CID 123577272
5-(2-amino-4-oxo-3-phenylquinazolin-6-yl)pyridine-3-carbonitrile
CID 67982930
ethyl 5-(3-cyanophenyl)-1-methyl-1,2,4-triazole-3-carboxylate
CID 55182921

Frequently Asked Questions

What is the IUPAC name of 3-[3-methyl-6-[(4R)-5-methyl-2,5-diazabicyclo[2.2.0]hexan-2-yl]-4-oxoquinazolin-2-yl]benzonitrile?
The IUPAC name of 3-[3-methyl-6-[(4R)-5-methyl-2,5-diazabicyclo[2.2.0]hexan-2-yl]-4-oxoquinazolin-2-yl]benzonitrile (CID 90463890) is 3-[3-methyl-6-[(4R)-5-methyl-2,5-diazabicyclo[2.2.0]hexan-2-yl]-4-oxoquinazolin-2-yl]benzonitrile.
What is the SMILES notation for 3-[3-methyl-6-[(4R)-5-methyl-2,5-diazabicyclo[2.2.0]hexan-2-yl]-4-oxoquinazolin-2-yl]benzonitrile?
The canonical SMILES for 3-[3-methyl-6-[(4R)-5-methyl-2,5-diazabicyclo[2.2.0]hexan-2-yl]-4-oxoquinazolin-2-yl]benzonitrile is CN1CC2[C@H]1CN2c1ccc2nc(-c3cccc(C#N)c3)n(C)c(=O)c2c1.
What is the InChIKey of 3-[3-methyl-6-[(4R)-5-methyl-2,5-diazabicyclo[2.2.0]hexan-2-yl]-4-oxoquinazolin-2-yl]benzonitrile?
The InChIKey is BYRSDIUKQDIBDN-MRTLOADZSA-N. The full InChI is InChI=1S/C21H19N5O/c1-24-11-19-18(24)12-26(19)15-6-7-17-16(9-15)21(27)25(2)20(23-17)14-5-3-4-13(8-14)10-22/h3-9,18-19H,11-12H2,1-2H3/t18-,19?/m1/s1.
What are the key properties of 3-[3-methyl-6-[(4R)-5-methyl-2,5-diazabicyclo[2.2.0]hexan-2-yl]-4-oxoquinazolin-2-yl]benzonitrile?
3-[3-methyl-6-[(4R)-5-methyl-2,5-diazabicyclo[2.2.0]hexan-2-yl]-4-oxoquinazolin-2-yl]benzonitrile has a molecular weight of 357.42 g/mol, XLogP of 1.97, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-methyl-6-[(4R)-5-methyl-2,5-diazabicyclo[2.2.0]hexan-2-yl]-4-oxoquinazolin-2-yl]benzonitrile is sourced from PubChem (CID 90463890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).