2-(6,6-difluoro-3-bicyclo[3.1.0]hexanyl)-3-(4-fluorophenyl)-6-(methylamino)pyrimidin-4-one

C17H16F3N3O — CID 25124461

IUPAC2-(6,6-difluoro-3-bicyclo[3.1.0]hexanyl)-3-(4-fluorophenyl)-6-(methylamino)pyrimidin-4-one
SMILESCNc1cc(=O)n(-c2ccc(F)cc2)c(C2CC3C(C2)C3(F)F)n1
InChIInChI=1S/C17H16F3N3O/c1-21-14-8-15(24)23(11-4-2-10(18)3-5-11)16(22-14)9-6-12-13(7-9)17(12,19)20/h2-5,8-9,12-13,21H,6-7H2,1H3
InChIKeyYDIXYLYBIPWMKM-UHFFFAOYSA-N
MW335.33 g/mol
LogP3.17
Rot. Bonds3

About 2-(6,6-difluoro-3-bicyclo[3.1.0]hexanyl)-3-(4-fluorophenyl)-6-(methylamino)pyrimidin-4-one

2-(6,6-difluoro-3-bicyclo[3.1.0]hexanyl)-3-(4-fluorophenyl)-6-(methylamino)pyrimidin-4-one (PubChem CID 25124461) has the molecular formula C17H16F3N3O and a molecular weight of 335.33 g/mol. Its IUPAC name is 2-(6,6-difluoro-3-bicyclo[3.1.0]hexanyl)-3-(4-fluorophenyl)-6-(methylamino)pyrimidin-4-one.

Molecular Properties

Compound Name2-(6,6-difluoro-3-bicyclo[3.1.0]hexanyl)-3-(4-fluorophenyl)-6-(methylamino)pyrimidin-4-one
PubChem CID25124461
Molecular FormulaC17H16F3N3O
Molecular Weight335.33 g/mol
Exact Mass335.12
IUPAC Name2-(6,6-difluoro-3-bicyclo[3.1.0]hexanyl)-3-(4-fluorophenyl)-6-(methylamino)pyrimidin-4-one
SMILESCNc1cc(=O)n(-c2ccc(F)cc2)c(C2CC3C(C2)C3(F)F)n1
InChIInChI=1S/C17H16F3N3O/c1-21-14-8-15(24)23(11-4-2-10(18)3-5-11)16(22-14)9-6-12-13(7-9)17(12,19)20/h2-5,8-9,12-13,21H,6-7H2,1H3
InChIKeyYDIXYLYBIPWMKM-UHFFFAOYSA-N
XLogP3.17
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.33
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-(6,6-difluoro-3-bicyclo[3.1.0]hexanyl)-3-(4-fluorophenyl)-6-(methylamino)pyrimidin-4-one with MolForge

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Related Compounds

3-(4-Fluorophenyl)-6-methyl-2-[4-(trifluoromethyl)cyclohexyl]pyrimidin-4-one
CID 25108836
2-(3-Bicyclo[3.1.0]hexanyl)-3-(4-fluorophenyl)-6-methylpyrimidin-4-one
CID 25124135
2-(3-Bicyclo[3.1.0]hexanyl)-3-(4-fluorophenyl)-5-methyl-6-(methylamino)pyrimidin-4-one
CID 25124139
2-(3-Bicyclo[3.1.0]hexanyl)-5-chloro-3-(4-fluorophenyl)-6-(methylamino)pyrimidin-4-one
CID 25124458
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
3-(4-Fluorophenyl)-6-methyl-2-[3-(trifluoromethyl)cyclohexyl]pyrimidin-4-one
CID 25125147
4-[5-Methyl-4-(methylamino)-6-oxo-2-[4-(trifluoromethyl)cyclohexyl]pyrimidin-1-yl]benzonitrile
CID 25125823
3-(4-Chlorophenyl)-5-methyl-6-(methylamino)-2-[4-(trifluoromethyl)cyclohexyl]pyrimidin-4-one
CID 25126159
4-[4-(Methylamino)-6-oxo-2-[4-(trifluoromethyl)cyclohexyl]pyrimidin-1-yl]benzonitrile
CID 25126160
3-(4-Chlorophenyl)-6-(methylamino)-2-[4-(trifluoromethyl)cyclohexyl]pyrimidin-4-one
CID 25126493
6-Methyl-3-phenyl-2-[4-(trifluoromethyl)cyclohexyl]pyrimidin-4-one
CID 25127778

Frequently Asked Questions

What is the IUPAC name of 2-(6,6-difluoro-3-bicyclo[3.1.0]hexanyl)-3-(4-fluorophenyl)-6-(methylamino)pyrimidin-4-one?
The IUPAC name of 2-(6,6-difluoro-3-bicyclo[3.1.0]hexanyl)-3-(4-fluorophenyl)-6-(methylamino)pyrimidin-4-one (CID 25124461) is 2-(6,6-difluoro-3-bicyclo[3.1.0]hexanyl)-3-(4-fluorophenyl)-6-(methylamino)pyrimidin-4-one.
What is the SMILES notation for 2-(6,6-difluoro-3-bicyclo[3.1.0]hexanyl)-3-(4-fluorophenyl)-6-(methylamino)pyrimidin-4-one?
The canonical SMILES for 2-(6,6-difluoro-3-bicyclo[3.1.0]hexanyl)-3-(4-fluorophenyl)-6-(methylamino)pyrimidin-4-one is CNc1cc(=O)n(-c2ccc(F)cc2)c(C2CC3C(C2)C3(F)F)n1.
What is the InChIKey of 2-(6,6-difluoro-3-bicyclo[3.1.0]hexanyl)-3-(4-fluorophenyl)-6-(methylamino)pyrimidin-4-one?
The InChIKey is YDIXYLYBIPWMKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16F3N3O/c1-21-14-8-15(24)23(11-4-2-10(18)3-5-11)16(22-14)9-6-12-13(7-9)17(12,19)20/h2-5,8-9,12-13,21H,6-7H2,1H3.
What are the key properties of 2-(6,6-difluoro-3-bicyclo[3.1.0]hexanyl)-3-(4-fluorophenyl)-6-(methylamino)pyrimidin-4-one?
2-(6,6-difluoro-3-bicyclo[3.1.0]hexanyl)-3-(4-fluorophenyl)-6-(methylamino)pyrimidin-4-one has a molecular weight of 335.33 g/mol, XLogP of 3.17, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6,6-difluoro-3-bicyclo[3.1.0]hexanyl)-3-(4-fluorophenyl)-6-(methylamino)pyrimidin-4-one is sourced from PubChem (CID 25124461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).