4-[2-(6,6-difluoro-3-bicyclo[3.1.0]hexanyl)-5,6-dimethyl-4-oxopyrimidin-1-yl]benzonitrile

C19H17F2N3O — CID 69175908

IUPAC4-[2-(6,6-difluoro-3-bicyclo[3.1.0]hexanyl)-5,6-dimethyl-4-oxopyrimidin-1-yl]benzonitrile
SMILESCc1c(C)n(-c2ccc(C#N)cc2)c(C2CC3C(C2)C3(F)F)nc1=O
InChIInChI=1S/C19H17F2N3O/c1-10-11(2)24(14-5-3-12(9-22)4-6-14)17(23-18(10)25)13-7-15-16(8-13)19(15,20)21/h3-6,13,15-16H,7-8H2,1-2H3
InChIKeyTYUDHVYEJGORET-UHFFFAOYSA-N
MW341.36 g/mol
LogP3.48
Rot. Bonds2

About 4-[2-(6,6-difluoro-3-bicyclo[3.1.0]hexanyl)-5,6-dimethyl-4-oxopyrimidin-1-yl]benzonitrile

4-[2-(6,6-difluoro-3-bicyclo[3.1.0]hexanyl)-5,6-dimethyl-4-oxopyrimidin-1-yl]benzonitrile (PubChem CID 69175908) has the molecular formula C19H17F2N3O and a molecular weight of 341.36 g/mol. Its IUPAC name is 4-[2-(6,6-difluoro-3-bicyclo[3.1.0]hexanyl)-5,6-dimethyl-4-oxopyrimidin-1-yl]benzonitrile.

Molecular Properties

Compound Name4-[2-(6,6-difluoro-3-bicyclo[3.1.0]hexanyl)-5,6-dimethyl-4-oxopyrimidin-1-yl]benzonitrile
PubChem CID69175908
Molecular FormulaC19H17F2N3O
Molecular Weight341.36 g/mol
Exact Mass341.13
IUPAC Name4-[2-(6,6-difluoro-3-bicyclo[3.1.0]hexanyl)-5,6-dimethyl-4-oxopyrimidin-1-yl]benzonitrile
SMILESCc1c(C)n(-c2ccc(C#N)cc2)c(C2CC3C(C2)C3(F)F)nc1=O
InChIInChI=1S/C19H17F2N3O/c1-10-11(2)24(14-5-3-12(9-22)4-6-14)17(23-18(10)25)13-7-15-16(8-13)19(15,20)21/h3-6,13,15-16H,7-8H2,1-2H3
InChIKeyTYUDHVYEJGORET-UHFFFAOYSA-N
XLogP3.48
TPSA58.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.36
LogP ≤ 53.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(6,6-difluoro-3-bicyclo[3.1.0]hexanyl)-5,6-dimethyl-4-oxopyrimidin-1-yl]benzonitrile?
The IUPAC name of 4-[2-(6,6-difluoro-3-bicyclo[3.1.0]hexanyl)-5,6-dimethyl-4-oxopyrimidin-1-yl]benzonitrile (CID 69175908) is 4-[2-(6,6-difluoro-3-bicyclo[3.1.0]hexanyl)-5,6-dimethyl-4-oxopyrimidin-1-yl]benzonitrile.
What is the SMILES notation for 4-[2-(6,6-difluoro-3-bicyclo[3.1.0]hexanyl)-5,6-dimethyl-4-oxopyrimidin-1-yl]benzonitrile?
The canonical SMILES for 4-[2-(6,6-difluoro-3-bicyclo[3.1.0]hexanyl)-5,6-dimethyl-4-oxopyrimidin-1-yl]benzonitrile is Cc1c(C)n(-c2ccc(C#N)cc2)c(C2CC3C(C2)C3(F)F)nc1=O.
What is the InChIKey of 4-[2-(6,6-difluoro-3-bicyclo[3.1.0]hexanyl)-5,6-dimethyl-4-oxopyrimidin-1-yl]benzonitrile?
The InChIKey is TYUDHVYEJGORET-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17F2N3O/c1-10-11(2)24(14-5-3-12(9-22)4-6-14)17(23-18(10)25)13-7-15-16(8-13)19(15,20)21/h3-6,13,15-16H,7-8H2,1-2H3.
What are the key properties of 4-[2-(6,6-difluoro-3-bicyclo[3.1.0]hexanyl)-5,6-dimethyl-4-oxopyrimidin-1-yl]benzonitrile?
4-[2-(6,6-difluoro-3-bicyclo[3.1.0]hexanyl)-5,6-dimethyl-4-oxopyrimidin-1-yl]benzonitrile has a molecular weight of 341.36 g/mol, XLogP of 3.48, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(6,6-difluoro-3-bicyclo[3.1.0]hexanyl)-5,6-dimethyl-4-oxopyrimidin-1-yl]benzonitrile is sourced from PubChem (CID 69175908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).