2-[(2,4-difluorophenyl)methyl]-6-oxo-1H-pyrimidine-5-carbonitrile

C12H7F2N3O — CID 113385070

IUPAC2-[(2,4-difluorophenyl)methyl]-6-oxo-1H-pyrimidine-5-carbonitrile
SMILESN#Cc1cnc(Cc2ccc(F)cc2F)[nH]c1=O
InChIInChI=1S/C12H7F2N3O/c13-9-2-1-7(10(14)4-9)3-11-16-6-8(5-15)12(18)17-11/h1-2,4,6H,3H2,(H,16,17,18)
InChIKeyZOXBVHLIACLOCK-UHFFFAOYSA-N
MW247.20 g/mol
LogP1.51
Rot. Bonds2

About 2-[(2,4-difluorophenyl)methyl]-6-oxo-1H-pyrimidine-5-carbonitrile

2-[(2,4-difluorophenyl)methyl]-6-oxo-1H-pyrimidine-5-carbonitrile (PubChem CID 113385070) has the molecular formula C12H7F2N3O and a molecular weight of 247.20 g/mol. Its IUPAC name is 2-[(2,4-difluorophenyl)methyl]-6-oxo-1H-pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name2-[(2,4-difluorophenyl)methyl]-6-oxo-1H-pyrimidine-5-carbonitrile
PubChem CID113385070
Molecular FormulaC12H7F2N3O
Molecular Weight247.20 g/mol
Exact Mass247.06
IUPAC Name2-[(2,4-difluorophenyl)methyl]-6-oxo-1H-pyrimidine-5-carbonitrile
SMILESN#Cc1cnc(Cc2ccc(F)cc2F)[nH]c1=O
InChIInChI=1S/C12H7F2N3O/c13-9-2-1-7(10(14)4-9)3-11-16-6-8(5-15)12(18)17-11/h1-2,4,6H,3H2,(H,16,17,18)
InChIKeyZOXBVHLIACLOCK-UHFFFAOYSA-N
XLogP1.51
TPSA69.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.20
LogP ≤ 51.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[(2,4-difluorophenyl)methyl]-6-oxo-1H-pyrimidine-5-carbonitrile?
The IUPAC name of 2-[(2,4-difluorophenyl)methyl]-6-oxo-1H-pyrimidine-5-carbonitrile (CID 113385070) is 2-[(2,4-difluorophenyl)methyl]-6-oxo-1H-pyrimidine-5-carbonitrile.
What is the SMILES notation for 2-[(2,4-difluorophenyl)methyl]-6-oxo-1H-pyrimidine-5-carbonitrile?
The canonical SMILES for 2-[(2,4-difluorophenyl)methyl]-6-oxo-1H-pyrimidine-5-carbonitrile is N#Cc1cnc(Cc2ccc(F)cc2F)[nH]c1=O.
What is the InChIKey of 2-[(2,4-difluorophenyl)methyl]-6-oxo-1H-pyrimidine-5-carbonitrile?
The InChIKey is ZOXBVHLIACLOCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H7F2N3O/c13-9-2-1-7(10(14)4-9)3-11-16-6-8(5-15)12(18)17-11/h1-2,4,6H,3H2,(H,16,17,18).
What are the key properties of 2-[(2,4-difluorophenyl)methyl]-6-oxo-1H-pyrimidine-5-carbonitrile?
2-[(2,4-difluorophenyl)methyl]-6-oxo-1H-pyrimidine-5-carbonitrile has a molecular weight of 247.20 g/mol, XLogP of 1.51, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2,4-difluorophenyl)methyl]-6-oxo-1H-pyrimidine-5-carbonitrile is sourced from PubChem (CID 113385070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).