5-bromo-3-methyl-6-[[4-(trifluoromethyl)phenyl]methoxy]pyrimidin-4-one

C13H10BrF3N2O2 — CID 14276128

IUPAC5-bromo-3-methyl-6-[[4-(trifluoromethyl)phenyl]methoxy]pyrimidin-4-one
SMILESCn1cnc(OCc2ccc(C(F)(F)F)cc2)c(Br)c1=O
InChIInChI=1S/C13H10BrF3N2O2/c1-19-7-18-11(10(14)12(19)20)21-6-8-2-4-9(5-3-8)13(15,16)17/h2-5,7H,6H2,1H3
InChIKeyXLXYRWFXPUEYCE-UHFFFAOYSA-N
MW363.13 g/mol
LogP3.14
Rot. Bonds3

About 5-bromo-3-methyl-6-[[4-(trifluoromethyl)phenyl]methoxy]pyrimidin-4-one

5-bromo-3-methyl-6-[[4-(trifluoromethyl)phenyl]methoxy]pyrimidin-4-one (PubChem CID 14276128) has the molecular formula C13H10BrF3N2O2 and a molecular weight of 363.13 g/mol. Its IUPAC name is 5-bromo-3-methyl-6-[[4-(trifluoromethyl)phenyl]methoxy]pyrimidin-4-one.

Molecular Properties

Compound Name5-bromo-3-methyl-6-[[4-(trifluoromethyl)phenyl]methoxy]pyrimidin-4-one
PubChem CID14276128
Molecular FormulaC13H10BrF3N2O2
Molecular Weight363.13 g/mol
Exact Mass361.99
IUPAC Name5-bromo-3-methyl-6-[[4-(trifluoromethyl)phenyl]methoxy]pyrimidin-4-one
SMILESCn1cnc(OCc2ccc(C(F)(F)F)cc2)c(Br)c1=O
InChIInChI=1S/C13H10BrF3N2O2/c1-19-7-18-11(10(14)12(19)20)21-6-8-2-4-9(5-3-8)13(15,16)17/h2-5,7H,6H2,1H3
InChIKeyXLXYRWFXPUEYCE-UHFFFAOYSA-N
XLogP3.14
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.13
LogP ≤ 53.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

5-Bromo-6-[(2,4-difluorophenyl)methoxy]-3-propan-2-ylpyrimidin-4-one
CID 11516001
5-Bromo-6-[(2,4-difluorophenyl)methoxy]-2-methyl-3-prop-2-enylpyrimidin-4-one
CID 21089325
5-Bromo-3-[(3-fluorophenyl)methyl]-6-[[4-(trifluoromethyl)phenyl]methoxy]pyrimidin-4-one
CID 21089599
5-Bromo-3-(cyclohexylmethyl)-6-[(4-fluorophenyl)methoxy]pyrimidin-4-one
CID 21089619
5-Bromo-3-(cyclopropylmethyl)-6-[(2,4-difluorophenyl)methoxy]-2-methylpyrimidin-4-one
CID 21089620
5-Bromo-3-(cyclopropylmethyl)-6-[(4-fluorophenyl)methoxy]pyrimidin-4-one
CID 21089621
5-Bromo-6-[(2,4-difluorophenyl)methoxy]-2-methyl-3-prop-2-ynylpyrimidin-4-one
CID 21089690
5-Bromo-6-[(2,4-difluorophenyl)methoxy]-3-[[4-[(dimethylamino)methyl]phenyl]methyl]pyrimidin-4-one
CID 21089771
5-Bromo-6-[(4-fluorophenyl)methoxy]-3-(3-phenylpropyl)pyrimidin-4-one
CID 21089818
5-Bromo-6-[(4-fluorophenyl)methoxy]-3-[[4-(trifluoromethyl)phenyl]methyl]pyrimidin-4-one
CID 21089821
3-(Difluoromethyl)-6-phenylmethoxypyrimidin-4-one
CID 21090118
5-Bromo-6-phenylmethoxy-3-[[4-(trifluoromethyl)phenyl]methyl]pyrimidin-4-one
CID 21090148

Frequently Asked Questions

What is the IUPAC name of 5-bromo-3-methyl-6-[[4-(trifluoromethyl)phenyl]methoxy]pyrimidin-4-one?
The IUPAC name of 5-bromo-3-methyl-6-[[4-(trifluoromethyl)phenyl]methoxy]pyrimidin-4-one (CID 14276128) is 5-bromo-3-methyl-6-[[4-(trifluoromethyl)phenyl]methoxy]pyrimidin-4-one.
What is the SMILES notation for 5-bromo-3-methyl-6-[[4-(trifluoromethyl)phenyl]methoxy]pyrimidin-4-one?
The canonical SMILES for 5-bromo-3-methyl-6-[[4-(trifluoromethyl)phenyl]methoxy]pyrimidin-4-one is Cn1cnc(OCc2ccc(C(F)(F)F)cc2)c(Br)c1=O.
What is the InChIKey of 5-bromo-3-methyl-6-[[4-(trifluoromethyl)phenyl]methoxy]pyrimidin-4-one?
The InChIKey is XLXYRWFXPUEYCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10BrF3N2O2/c1-19-7-18-11(10(14)12(19)20)21-6-8-2-4-9(5-3-8)13(15,16)17/h2-5,7H,6H2,1H3.
What are the key properties of 5-bromo-3-methyl-6-[[4-(trifluoromethyl)phenyl]methoxy]pyrimidin-4-one?
5-bromo-3-methyl-6-[[4-(trifluoromethyl)phenyl]methoxy]pyrimidin-4-one has a molecular weight of 363.13 g/mol, XLogP of 3.14, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-3-methyl-6-[[4-(trifluoromethyl)phenyl]methoxy]pyrimidin-4-one is sourced from PubChem (CID 14276128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).