3-[[1-(difluoromethyl)imidazol-2-yl]methyl]pyrimidin-4-one

C9H8F2N4O — CID 115696886

IUPAC3-[[1-(difluoromethyl)imidazol-2-yl]methyl]pyrimidin-4-one
SMILESO=c1ccncn1Cc1nccn1C(F)F
InChIInChI=1S/C9H8F2N4O/c10-9(11)15-4-3-13-7(15)5-14-6-12-2-1-8(14)16/h1-4,6,9H,5H2
InChIKeyYIKYJKQVPJQHMT-UHFFFAOYSA-N
MW226.19 g/mol
LogP0.88
Rot. Bonds3

About 3-[[1-(difluoromethyl)imidazol-2-yl]methyl]pyrimidin-4-one

3-[[1-(difluoromethyl)imidazol-2-yl]methyl]pyrimidin-4-one (PubChem CID 115696886) has the molecular formula C9H8F2N4O and a molecular weight of 226.19 g/mol. Its IUPAC name is 3-[[1-(difluoromethyl)imidazol-2-yl]methyl]pyrimidin-4-one.

Molecular Properties

Compound Name3-[[1-(difluoromethyl)imidazol-2-yl]methyl]pyrimidin-4-one
PubChem CID115696886
Molecular FormulaC9H8F2N4O
Molecular Weight226.19 g/mol
Exact Mass226.07
IUPAC Name3-[[1-(difluoromethyl)imidazol-2-yl]methyl]pyrimidin-4-one
SMILESO=c1ccncn1Cc1nccn1C(F)F
InChIInChI=1S/C9H8F2N4O/c10-9(11)15-4-3-13-7(15)5-14-6-12-2-1-8(14)16/h1-4,6,9H,5H2
InChIKeyYIKYJKQVPJQHMT-UHFFFAOYSA-N
XLogP0.88
TPSA52.71 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.19
LogP ≤ 50.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[[1-(difluoromethyl)imidazol-2-yl]methyl]pyrimidin-4-one?
The IUPAC name of 3-[[1-(difluoromethyl)imidazol-2-yl]methyl]pyrimidin-4-one (CID 115696886) is 3-[[1-(difluoromethyl)imidazol-2-yl]methyl]pyrimidin-4-one.
What is the SMILES notation for 3-[[1-(difluoromethyl)imidazol-2-yl]methyl]pyrimidin-4-one?
The canonical SMILES for 3-[[1-(difluoromethyl)imidazol-2-yl]methyl]pyrimidin-4-one is O=c1ccncn1Cc1nccn1C(F)F.
What is the InChIKey of 3-[[1-(difluoromethyl)imidazol-2-yl]methyl]pyrimidin-4-one?
The InChIKey is YIKYJKQVPJQHMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8F2N4O/c10-9(11)15-4-3-13-7(15)5-14-6-12-2-1-8(14)16/h1-4,6,9H,5H2.
What are the key properties of 3-[[1-(difluoromethyl)imidazol-2-yl]methyl]pyrimidin-4-one?
3-[[1-(difluoromethyl)imidazol-2-yl]methyl]pyrimidin-4-one has a molecular weight of 226.19 g/mol, XLogP of 0.88, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[1-(difluoromethyl)imidazol-2-yl]methyl]pyrimidin-4-one is sourced from PubChem (CID 115696886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).