5-bromo-3-[[4-(trifluoromethyl)phenyl]methyl]pyrimidin-4-one

C12H8BrF3N2O — CID 66308922

IUPAC5-bromo-3-[[4-(trifluoromethyl)phenyl]methyl]pyrimidin-4-one
SMILESO=c1c(Br)cncn1Cc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C12H8BrF3N2O/c13-10-5-17-7-18(11(10)19)6-8-1-3-9(4-2-8)12(14,15)16/h1-5,7H,6H2
InChIKeyPQBHWWBXPZDZQS-UHFFFAOYSA-N
MW333.11 g/mol
LogP3.07
Rot. Bonds2

About 5-bromo-3-[[4-(trifluoromethyl)phenyl]methyl]pyrimidin-4-one

5-bromo-3-[[4-(trifluoromethyl)phenyl]methyl]pyrimidin-4-one (PubChem CID 66308922) has the molecular formula C12H8BrF3N2O and a molecular weight of 333.11 g/mol. Its IUPAC name is 5-bromo-3-[[4-(trifluoromethyl)phenyl]methyl]pyrimidin-4-one.

Molecular Properties

Compound Name5-bromo-3-[[4-(trifluoromethyl)phenyl]methyl]pyrimidin-4-one
PubChem CID66308922
Molecular FormulaC12H8BrF3N2O
Molecular Weight333.11 g/mol
Exact Mass331.98
IUPAC Name5-bromo-3-[[4-(trifluoromethyl)phenyl]methyl]pyrimidin-4-one
SMILESO=c1c(Br)cncn1Cc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C12H8BrF3N2O/c13-10-5-17-7-18(11(10)19)6-8-1-3-9(4-2-8)12(14,15)16/h1-5,7H,6H2
InChIKeyPQBHWWBXPZDZQS-UHFFFAOYSA-N
XLogP3.07
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.11
LogP ≤ 53.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-3-[[4-(trifluoromethyl)phenyl]methyl]pyrimidin-4-one?
The IUPAC name of 5-bromo-3-[[4-(trifluoromethyl)phenyl]methyl]pyrimidin-4-one (CID 66308922) is 5-bromo-3-[[4-(trifluoromethyl)phenyl]methyl]pyrimidin-4-one.
What is the SMILES notation for 5-bromo-3-[[4-(trifluoromethyl)phenyl]methyl]pyrimidin-4-one?
The canonical SMILES for 5-bromo-3-[[4-(trifluoromethyl)phenyl]methyl]pyrimidin-4-one is O=c1c(Br)cncn1Cc1ccc(C(F)(F)F)cc1.
What is the InChIKey of 5-bromo-3-[[4-(trifluoromethyl)phenyl]methyl]pyrimidin-4-one?
The InChIKey is PQBHWWBXPZDZQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8BrF3N2O/c13-10-5-17-7-18(11(10)19)6-8-1-3-9(4-2-8)12(14,15)16/h1-5,7H,6H2.
What are the key properties of 5-bromo-3-[[4-(trifluoromethyl)phenyl]methyl]pyrimidin-4-one?
5-bromo-3-[[4-(trifluoromethyl)phenyl]methyl]pyrimidin-4-one has a molecular weight of 333.11 g/mol, XLogP of 3.07, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-3-[[4-(trifluoromethyl)phenyl]methyl]pyrimidin-4-one is sourced from PubChem (CID 66308922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).