6-(cyanomethyl)-2-[difluoro(phosphanyl)methyl]pyrimidine-4-carbonitrile

C8H5F2N4P — CID 166891262

IUPAC6-(cyanomethyl)-2-[difluoro(phosphanyl)methyl]pyrimidine-4-carbonitrile
SMILESN#CCc1cc(C#N)nc(C(F)(F)P)n1
InChIInChI=1S/C8H5F2N4P/c9-8(10,15)7-13-5(1-2-11)3-6(4-12)14-7/h3H,1,15H2
InChIKeyVALGIUZVKJJEJD-UHFFFAOYSA-N
MW226.13 g/mol
LogP1.34
Rot. Bonds2

About 6-(cyanomethyl)-2-[difluoro(phosphanyl)methyl]pyrimidine-4-carbonitrile

6-(cyanomethyl)-2-[difluoro(phosphanyl)methyl]pyrimidine-4-carbonitrile (PubChem CID 166891262) has the molecular formula C8H5F2N4P and a molecular weight of 226.13 g/mol. Its IUPAC name is 6-(cyanomethyl)-2-[difluoro(phosphanyl)methyl]pyrimidine-4-carbonitrile.

Molecular Properties

Compound Name6-(cyanomethyl)-2-[difluoro(phosphanyl)methyl]pyrimidine-4-carbonitrile
PubChem CID166891262
Molecular FormulaC8H5F2N4P
Molecular Weight226.13 g/mol
Exact Mass226.02
IUPAC Name6-(cyanomethyl)-2-[difluoro(phosphanyl)methyl]pyrimidine-4-carbonitrile
SMILESN#CCc1cc(C#N)nc(C(F)(F)P)n1
InChIInChI=1S/C8H5F2N4P/c9-8(10,15)7-13-5(1-2-11)3-6(4-12)14-7/h3H,1,15H2
InChIKeyVALGIUZVKJJEJD-UHFFFAOYSA-N
XLogP1.34
TPSA73.36 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.13
LogP ≤ 51.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze 6-(cyanomethyl)-2-[difluoro(phosphanyl)methyl]pyrimidine-4-carbonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 6-(cyanomethyl)-2-[difluoro(phosphanyl)methyl]pyrimidine-4-carbonitrile?
The IUPAC name of 6-(cyanomethyl)-2-[difluoro(phosphanyl)methyl]pyrimidine-4-carbonitrile (CID 166891262) is 6-(cyanomethyl)-2-[difluoro(phosphanyl)methyl]pyrimidine-4-carbonitrile.
What is the SMILES notation for 6-(cyanomethyl)-2-[difluoro(phosphanyl)methyl]pyrimidine-4-carbonitrile?
The canonical SMILES for 6-(cyanomethyl)-2-[difluoro(phosphanyl)methyl]pyrimidine-4-carbonitrile is N#CCc1cc(C#N)nc(C(F)(F)P)n1.
What is the InChIKey of 6-(cyanomethyl)-2-[difluoro(phosphanyl)methyl]pyrimidine-4-carbonitrile?
The InChIKey is VALGIUZVKJJEJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5F2N4P/c9-8(10,15)7-13-5(1-2-11)3-6(4-12)14-7/h3H,1,15H2.
What are the key properties of 6-(cyanomethyl)-2-[difluoro(phosphanyl)methyl]pyrimidine-4-carbonitrile?
6-(cyanomethyl)-2-[difluoro(phosphanyl)methyl]pyrimidine-4-carbonitrile has a molecular weight of 226.13 g/mol, XLogP of 1.34, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(cyanomethyl)-2-[difluoro(phosphanyl)methyl]pyrimidine-4-carbonitrile is sourced from PubChem (CID 166891262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).