4-(difluoromethyl)-6-oxo-1H-pyrimidine-5-carbonitrile

C6H3F2N3O — CID 135738609

IUPAC4-(difluoromethyl)-6-oxo-1H-pyrimidine-5-carbonitrile
SMILESN#Cc1c(C(F)F)nc[nH]c1=O
InChIInChI=1S/C6H3F2N3O/c7-5(8)4-3(1-9)6(12)11-2-10-4/h2,5H,(H,10,11,12)
InChIKeyPXWWQSCWVTXNEF-UHFFFAOYSA-N
MW171.11 g/mol
LogP0.58
Rot. Bonds1

About 4-(difluoromethyl)-6-oxo-1H-pyrimidine-5-carbonitrile

4-(difluoromethyl)-6-oxo-1H-pyrimidine-5-carbonitrile (PubChem CID 135738609) has the molecular formula C6H3F2N3O and a molecular weight of 171.11 g/mol. Its IUPAC name is 4-(difluoromethyl)-6-oxo-1H-pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name4-(difluoromethyl)-6-oxo-1H-pyrimidine-5-carbonitrile
PubChem CID135738609
Molecular FormulaC6H3F2N3O
Molecular Weight171.11 g/mol
Exact Mass171.02
IUPAC Name4-(difluoromethyl)-6-oxo-1H-pyrimidine-5-carbonitrile
SMILESN#Cc1c(C(F)F)nc[nH]c1=O
InChIInChI=1S/C6H3F2N3O/c7-5(8)4-3(1-9)6(12)11-2-10-4/h2,5H,(H,10,11,12)
InChIKeyPXWWQSCWVTXNEF-UHFFFAOYSA-N
XLogP0.58
TPSA69.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.11
LogP ≤ 50.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-(difluoromethyl)-6-oxo-1H-pyrimidine-5-carbonitrile?
The IUPAC name of 4-(difluoromethyl)-6-oxo-1H-pyrimidine-5-carbonitrile (CID 135738609) is 4-(difluoromethyl)-6-oxo-1H-pyrimidine-5-carbonitrile.
What is the SMILES notation for 4-(difluoromethyl)-6-oxo-1H-pyrimidine-5-carbonitrile?
The canonical SMILES for 4-(difluoromethyl)-6-oxo-1H-pyrimidine-5-carbonitrile is N#Cc1c(C(F)F)nc[nH]c1=O.
What is the InChIKey of 4-(difluoromethyl)-6-oxo-1H-pyrimidine-5-carbonitrile?
The InChIKey is PXWWQSCWVTXNEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H3F2N3O/c7-5(8)4-3(1-9)6(12)11-2-10-4/h2,5H,(H,10,11,12).
What are the key properties of 4-(difluoromethyl)-6-oxo-1H-pyrimidine-5-carbonitrile?
4-(difluoromethyl)-6-oxo-1H-pyrimidine-5-carbonitrile has a molecular weight of 171.11 g/mol, XLogP of 0.58, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(difluoromethyl)-6-oxo-1H-pyrimidine-5-carbonitrile is sourced from PubChem (CID 135738609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).