5-bromo-3-[[1-(difluoromethyl)imidazol-2-yl]methyl]-6-methylpyrimidin-4-one

C10H9BrF2N4O — CID 66307935

IUPAC5-bromo-3-[[1-(difluoromethyl)imidazol-2-yl]methyl]-6-methylpyrimidin-4-one
SMILESCc1ncn(Cc2nccn2C(F)F)c(=O)c1Br
InChIInChI=1S/C10H9BrF2N4O/c1-6-8(11)9(18)16(5-15-6)4-7-14-2-3-17(7)10(12)13/h2-3,5,10H,4H2,1H3
InChIKeyYOHKQJNBNUGIID-UHFFFAOYSA-N
MW319.11 g/mol
LogP1.95
Rot. Bonds3

About 5-bromo-3-[[1-(difluoromethyl)imidazol-2-yl]methyl]-6-methylpyrimidin-4-one

5-bromo-3-[[1-(difluoromethyl)imidazol-2-yl]methyl]-6-methylpyrimidin-4-one (PubChem CID 66307935) has the molecular formula C10H9BrF2N4O and a molecular weight of 319.11 g/mol. Its IUPAC name is 5-bromo-3-[[1-(difluoromethyl)imidazol-2-yl]methyl]-6-methylpyrimidin-4-one.

Molecular Properties

Compound Name5-bromo-3-[[1-(difluoromethyl)imidazol-2-yl]methyl]-6-methylpyrimidin-4-one
PubChem CID66307935
Molecular FormulaC10H9BrF2N4O
Molecular Weight319.11 g/mol
Exact Mass317.99
IUPAC Name5-bromo-3-[[1-(difluoromethyl)imidazol-2-yl]methyl]-6-methylpyrimidin-4-one
SMILESCc1ncn(Cc2nccn2C(F)F)c(=O)c1Br
InChIInChI=1S/C10H9BrF2N4O/c1-6-8(11)9(18)16(5-15-6)4-7-14-2-3-17(7)10(12)13/h2-3,5,10H,4H2,1H3
InChIKeyYOHKQJNBNUGIID-UHFFFAOYSA-N
XLogP1.95
TPSA52.71 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.11
LogP ≤ 51.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-3-[[1-(difluoromethyl)imidazol-2-yl]methyl]-6-methylpyrimidin-4-one?
The IUPAC name of 5-bromo-3-[[1-(difluoromethyl)imidazol-2-yl]methyl]-6-methylpyrimidin-4-one (CID 66307935) is 5-bromo-3-[[1-(difluoromethyl)imidazol-2-yl]methyl]-6-methylpyrimidin-4-one.
What is the SMILES notation for 5-bromo-3-[[1-(difluoromethyl)imidazol-2-yl]methyl]-6-methylpyrimidin-4-one?
The canonical SMILES for 5-bromo-3-[[1-(difluoromethyl)imidazol-2-yl]methyl]-6-methylpyrimidin-4-one is Cc1ncn(Cc2nccn2C(F)F)c(=O)c1Br.
What is the InChIKey of 5-bromo-3-[[1-(difluoromethyl)imidazol-2-yl]methyl]-6-methylpyrimidin-4-one?
The InChIKey is YOHKQJNBNUGIID-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9BrF2N4O/c1-6-8(11)9(18)16(5-15-6)4-7-14-2-3-17(7)10(12)13/h2-3,5,10H,4H2,1H3.
What are the key properties of 5-bromo-3-[[1-(difluoromethyl)imidazol-2-yl]methyl]-6-methylpyrimidin-4-one?
5-bromo-3-[[1-(difluoromethyl)imidazol-2-yl]methyl]-6-methylpyrimidin-4-one has a molecular weight of 319.11 g/mol, XLogP of 1.95, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-3-[[1-(difluoromethyl)imidazol-2-yl]methyl]-6-methylpyrimidin-4-one is sourced from PubChem (CID 66307935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).