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

C18H16F2N4O — CID 25124462

IUPAC4-[2-(6,6-difluoro-3-bicyclo[3.1.0]hexanyl)-4-(methylamino)-6-oxopyrimidin-1-yl]benzonitrile
SMILESCNc1cc(=O)n(-c2ccc(C#N)cc2)c(C2CC3C(C2)C3(F)F)n1
InChIInChI=1S/C18H16F2N4O/c1-22-15-8-16(25)24(12-4-2-10(9-21)3-5-12)17(23-15)11-6-13-14(7-11)18(13,19)20/h2-5,8,11,13-14,22H,6-7H2,1H3
InChIKeyLNJPGVHOMAVLBR-UHFFFAOYSA-N
MW342.35 g/mol
LogP2.90
Rot. Bonds3

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

4-[2-(6,6-difluoro-3-bicyclo[3.1.0]hexanyl)-4-(methylamino)-6-oxopyrimidin-1-yl]benzonitrile (PubChem CID 25124462) has the molecular formula C18H16F2N4O and a molecular weight of 342.35 g/mol. Its IUPAC name is 4-[2-(6,6-difluoro-3-bicyclo[3.1.0]hexanyl)-4-(methylamino)-6-oxopyrimidin-1-yl]benzonitrile.

Molecular Properties

Compound Name4-[2-(6,6-difluoro-3-bicyclo[3.1.0]hexanyl)-4-(methylamino)-6-oxopyrimidin-1-yl]benzonitrile
PubChem CID25124462
Molecular FormulaC18H16F2N4O
Molecular Weight342.35 g/mol
Exact Mass342.13
IUPAC Name4-[2-(6,6-difluoro-3-bicyclo[3.1.0]hexanyl)-4-(methylamino)-6-oxopyrimidin-1-yl]benzonitrile
SMILESCNc1cc(=O)n(-c2ccc(C#N)cc2)c(C2CC3C(C2)C3(F)F)n1
InChIInChI=1S/C18H16F2N4O/c1-22-15-8-16(25)24(12-4-2-10(9-21)3-5-12)17(23-15)11-6-13-14(7-11)18(13,19)20/h2-5,8,11,13-14,22H,6-7H2,1H3
InChIKeyLNJPGVHOMAVLBR-UHFFFAOYSA-N
XLogP2.90
TPSA70.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.35
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(6,6-difluoro-3-bicyclo[3.1.0]hexanyl)-4-(methylamino)-6-oxopyrimidin-1-yl]benzonitrile?
The IUPAC name of 4-[2-(6,6-difluoro-3-bicyclo[3.1.0]hexanyl)-4-(methylamino)-6-oxopyrimidin-1-yl]benzonitrile (CID 25124462) is 4-[2-(6,6-difluoro-3-bicyclo[3.1.0]hexanyl)-4-(methylamino)-6-oxopyrimidin-1-yl]benzonitrile.
What is the SMILES notation for 4-[2-(6,6-difluoro-3-bicyclo[3.1.0]hexanyl)-4-(methylamino)-6-oxopyrimidin-1-yl]benzonitrile?
The canonical SMILES for 4-[2-(6,6-difluoro-3-bicyclo[3.1.0]hexanyl)-4-(methylamino)-6-oxopyrimidin-1-yl]benzonitrile is CNc1cc(=O)n(-c2ccc(C#N)cc2)c(C2CC3C(C2)C3(F)F)n1.
What is the InChIKey of 4-[2-(6,6-difluoro-3-bicyclo[3.1.0]hexanyl)-4-(methylamino)-6-oxopyrimidin-1-yl]benzonitrile?
The InChIKey is LNJPGVHOMAVLBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16F2N4O/c1-22-15-8-16(25)24(12-4-2-10(9-21)3-5-12)17(23-15)11-6-13-14(7-11)18(13,19)20/h2-5,8,11,13-14,22H,6-7H2,1H3.
What are the key properties of 4-[2-(6,6-difluoro-3-bicyclo[3.1.0]hexanyl)-4-(methylamino)-6-oxopyrimidin-1-yl]benzonitrile?
4-[2-(6,6-difluoro-3-bicyclo[3.1.0]hexanyl)-4-(methylamino)-6-oxopyrimidin-1-yl]benzonitrile has a molecular weight of 342.35 g/mol, XLogP of 2.90, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(6,6-difluoro-3-bicyclo[3.1.0]hexanyl)-4-(methylamino)-6-oxopyrimidin-1-yl]benzonitrile is sourced from PubChem (CID 25124462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).