5-bromo-3-[[1-(2,2,2-trifluoroethyl)imidazol-2-yl]methyl]pyrimidin-4-one

C10H8BrF3N4O — CID 84588417

IUPAC5-bromo-3-[[1-(2,2,2-trifluoroethyl)imidazol-2-yl]methyl]pyrimidin-4-one
SMILESO=c1c(Br)cncn1Cc1nccn1CC(F)(F)F
InChIInChI=1S/C10H8BrF3N4O/c11-7-3-15-6-18(9(7)19)4-8-16-1-2-17(8)5-10(12,13)14/h1-3,6H,4-5H2
InChIKeyOGWQNWXWPSBBER-UHFFFAOYSA-N
MW337.10 g/mol
LogP1.81
Rot. Bonds3

About 5-bromo-3-[[1-(2,2,2-trifluoroethyl)imidazol-2-yl]methyl]pyrimidin-4-one

5-bromo-3-[[1-(2,2,2-trifluoroethyl)imidazol-2-yl]methyl]pyrimidin-4-one (PubChem CID 84588417) has the molecular formula C10H8BrF3N4O and a molecular weight of 337.10 g/mol. Its IUPAC name is 5-bromo-3-[[1-(2,2,2-trifluoroethyl)imidazol-2-yl]methyl]pyrimidin-4-one.

Molecular Properties

Compound Name5-bromo-3-[[1-(2,2,2-trifluoroethyl)imidazol-2-yl]methyl]pyrimidin-4-one
PubChem CID84588417
Molecular FormulaC10H8BrF3N4O
Molecular Weight337.10 g/mol
Exact Mass335.98
IUPAC Name5-bromo-3-[[1-(2,2,2-trifluoroethyl)imidazol-2-yl]methyl]pyrimidin-4-one
SMILESO=c1c(Br)cncn1Cc1nccn1CC(F)(F)F
InChIInChI=1S/C10H8BrF3N4O/c11-7-3-15-6-18(9(7)19)4-8-16-1-2-17(8)5-10(12,13)14/h1-3,6H,4-5H2
InChIKeyOGWQNWXWPSBBER-UHFFFAOYSA-N
XLogP1.81
TPSA52.71 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.10
LogP ≤ 51.81
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-(2,2,2-trifluoroethyl)imidazol-2-yl]methyl]pyrimidin-4-one?
The IUPAC name of 5-bromo-3-[[1-(2,2,2-trifluoroethyl)imidazol-2-yl]methyl]pyrimidin-4-one (CID 84588417) is 5-bromo-3-[[1-(2,2,2-trifluoroethyl)imidazol-2-yl]methyl]pyrimidin-4-one.
What is the SMILES notation for 5-bromo-3-[[1-(2,2,2-trifluoroethyl)imidazol-2-yl]methyl]pyrimidin-4-one?
The canonical SMILES for 5-bromo-3-[[1-(2,2,2-trifluoroethyl)imidazol-2-yl]methyl]pyrimidin-4-one is O=c1c(Br)cncn1Cc1nccn1CC(F)(F)F.
What is the InChIKey of 5-bromo-3-[[1-(2,2,2-trifluoroethyl)imidazol-2-yl]methyl]pyrimidin-4-one?
The InChIKey is OGWQNWXWPSBBER-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8BrF3N4O/c11-7-3-15-6-18(9(7)19)4-8-16-1-2-17(8)5-10(12,13)14/h1-3,6H,4-5H2.
What are the key properties of 5-bromo-3-[[1-(2,2,2-trifluoroethyl)imidazol-2-yl]methyl]pyrimidin-4-one?
5-bromo-3-[[1-(2,2,2-trifluoroethyl)imidazol-2-yl]methyl]pyrimidin-4-one has a molecular weight of 337.10 g/mol, XLogP of 1.81, 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-(2,2,2-trifluoroethyl)imidazol-2-yl]methyl]pyrimidin-4-one is sourced from PubChem (CID 84588417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).