4-[2-[(1S,5R)-3-bicyclo[3.1.0]hexanyl]-4-methyl-6-oxopyrimidin-1-yl]benzonitrile

C18H17N3O — CID 71045454

IUPAC4-[2-[(1S,5R)-3-bicyclo[3.1.0]hexanyl]-4-methyl-6-oxopyrimidin-1-yl]benzonitrile
SMILESCc1cc(=O)n(-c2ccc(C#N)cc2)c(C2C[C@@H]3C[C@@H]3C2)n1
InChIInChI=1S/C18H17N3O/c1-11-6-17(22)21(16-4-2-12(10-19)3-5-16)18(20-11)15-8-13-7-14(13)9-15/h2-6,13-15H,7-9H2,1H3/t13-,14+,15?
InChIKeyNIEDJXOYGTWHAG-YIONKMFJSA-N
MW291.35 g/mol
LogP2.93
Rot. Bonds2

About 4-[2-[(1S,5R)-3-bicyclo[3.1.0]hexanyl]-4-methyl-6-oxopyrimidin-1-yl]benzonitrile

4-[2-[(1S,5R)-3-bicyclo[3.1.0]hexanyl]-4-methyl-6-oxopyrimidin-1-yl]benzonitrile (PubChem CID 71045454) has the molecular formula C18H17N3O and a molecular weight of 291.35 g/mol. Its IUPAC name is 4-[2-[(1S,5R)-3-bicyclo[3.1.0]hexanyl]-4-methyl-6-oxopyrimidin-1-yl]benzonitrile.

Molecular Properties

Compound Name4-[2-[(1S,5R)-3-bicyclo[3.1.0]hexanyl]-4-methyl-6-oxopyrimidin-1-yl]benzonitrile
PubChem CID71045454
Molecular FormulaC18H17N3O
Molecular Weight291.35 g/mol
Exact Mass291.14
IUPAC Name4-[2-[(1S,5R)-3-bicyclo[3.1.0]hexanyl]-4-methyl-6-oxopyrimidin-1-yl]benzonitrile
SMILESCc1cc(=O)n(-c2ccc(C#N)cc2)c(C2C[C@@H]3C[C@@H]3C2)n1
InChIInChI=1S/C18H17N3O/c1-11-6-17(22)21(16-4-2-12(10-19)3-5-16)18(20-11)15-8-13-7-14(13)9-15/h2-6,13-15H,7-9H2,1H3/t13-,14+,15?
InChIKeyNIEDJXOYGTWHAG-YIONKMFJSA-N
XLogP2.93
TPSA58.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.35
LogP ≤ 52.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 4-[2-[(1S,5R)-3-bicyclo[3.1.0]hexanyl]-4-methyl-6-oxopyrimidin-1-yl]benzonitrile with MolForge

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Related Compounds

4(3H)-Pyrimidinone, 2-methyl-3-(2-methylphenyl)-6-phenyl-
CID 120573
2-Methyl-1,6-diphenylhydropyrimidin-4-one
CID 2303894
1-(4-Methylphenyl)-2-methyl-6-phenyl-pyrimidin-4(1H)-one
CID 616621
4(3H)-Pyrimidinone, 2-methyl-6-phenyl-3-(o-tolyl)-, hydrochloride
CID 120572
4-[4,5-Dimethyl-6-oxo-2-[4-(trifluoromethyl)cyclohexyl]pyrimidin-1-yl]benzonitrile
CID 25123159
2-(3-Bicyclo[3.1.0]hexanyl)-3-(4-fluorophenyl)-6-methylpyrimidin-4-one
CID 25124135
4-[2-(6,6-Difluoro-3-bicyclo[3.1.0]hexanyl)-4-(methylamino)-6-oxopyrimidin-1-yl]benzonitrile
CID 25124462
4-[5-Chloro-2-(6,6-difluoro-3-bicyclo[3.1.0]hexanyl)-4-(methylamino)-6-oxopyrimidin-1-yl]benzonitrile
CID 25124798
4-[5-Methyl-4-(methylamino)-6-oxo-2-[4-(trifluoromethyl)cyclohexyl]pyrimidin-1-yl]benzonitrile
CID 25125823
4-[4-(Methylamino)-6-oxo-2-[4-(trifluoromethyl)cyclohexyl]pyrimidin-1-yl]benzonitrile
CID 25126160
4-[4-Methyl-6-oxo-2-[4-(trifluoromethyl)cyclohexyl]pyrimidin-1-yl]benzonitrile
CID 25127780
6-Methyl-3-(4-methylphenyl)-2-[4-(trifluoromethyl)cyclohexyl]pyrimidin-4-one
CID 25128111

Frequently Asked Questions

What is the IUPAC name of 4-[2-[(1S,5R)-3-bicyclo[3.1.0]hexanyl]-4-methyl-6-oxopyrimidin-1-yl]benzonitrile?
The IUPAC name of 4-[2-[(1S,5R)-3-bicyclo[3.1.0]hexanyl]-4-methyl-6-oxopyrimidin-1-yl]benzonitrile (CID 71045454) is 4-[2-[(1S,5R)-3-bicyclo[3.1.0]hexanyl]-4-methyl-6-oxopyrimidin-1-yl]benzonitrile.
What is the SMILES notation for 4-[2-[(1S,5R)-3-bicyclo[3.1.0]hexanyl]-4-methyl-6-oxopyrimidin-1-yl]benzonitrile?
The canonical SMILES for 4-[2-[(1S,5R)-3-bicyclo[3.1.0]hexanyl]-4-methyl-6-oxopyrimidin-1-yl]benzonitrile is Cc1cc(=O)n(-c2ccc(C#N)cc2)c(C2C[C@@H]3C[C@@H]3C2)n1.
What is the InChIKey of 4-[2-[(1S,5R)-3-bicyclo[3.1.0]hexanyl]-4-methyl-6-oxopyrimidin-1-yl]benzonitrile?
The InChIKey is NIEDJXOYGTWHAG-YIONKMFJSA-N. The full InChI is InChI=1S/C18H17N3O/c1-11-6-17(22)21(16-4-2-12(10-19)3-5-16)18(20-11)15-8-13-7-14(13)9-15/h2-6,13-15H,7-9H2,1H3/t13-,14+,15?.
What are the key properties of 4-[2-[(1S,5R)-3-bicyclo[3.1.0]hexanyl]-4-methyl-6-oxopyrimidin-1-yl]benzonitrile?
4-[2-[(1S,5R)-3-bicyclo[3.1.0]hexanyl]-4-methyl-6-oxopyrimidin-1-yl]benzonitrile has a molecular weight of 291.35 g/mol, XLogP of 2.93, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[(1S,5R)-3-bicyclo[3.1.0]hexanyl]-4-methyl-6-oxopyrimidin-1-yl]benzonitrile is sourced from PubChem (CID 71045454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).