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

C19H13BrF4N2O2 — CID 21089821

IUPAC5-bromo-6-[(4-fluorophenyl)methoxy]-3-[[4-(trifluoromethyl)phenyl]methyl]pyrimidin-4-one
SMILESO=c1c(Br)c(OCc2ccc(F)cc2)ncn1Cc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C19H13BrF4N2O2/c20-16-17(28-10-13-3-7-15(21)8-4-13)25-11-26(18(16)27)9-12-1-5-14(6-2-12)19(22,23)24/h1-8,11H,9-10H2
InChIKeySLELFKIGQIMAQU-UHFFFAOYSA-N
MW457.22 g/mol
LogP4.79
Rot. Bonds5

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

5-bromo-6-[(4-fluorophenyl)methoxy]-3-[[4-(trifluoromethyl)phenyl]methyl]pyrimidin-4-one (PubChem CID 21089821) has the molecular formula C19H13BrF4N2O2 and a molecular weight of 457.22 g/mol. Its IUPAC name is 5-bromo-6-[(4-fluorophenyl)methoxy]-3-[[4-(trifluoromethyl)phenyl]methyl]pyrimidin-4-one.

Molecular Properties

Compound Name5-bromo-6-[(4-fluorophenyl)methoxy]-3-[[4-(trifluoromethyl)phenyl]methyl]pyrimidin-4-one
PubChem CID21089821
Molecular FormulaC19H13BrF4N2O2
Molecular Weight457.22 g/mol
Exact Mass456.01
IUPAC Name5-bromo-6-[(4-fluorophenyl)methoxy]-3-[[4-(trifluoromethyl)phenyl]methyl]pyrimidin-4-one
SMILESO=c1c(Br)c(OCc2ccc(F)cc2)ncn1Cc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C19H13BrF4N2O2/c20-16-17(28-10-13-3-7-15(21)8-4-13)25-11-26(18(16)27)9-12-1-5-14(6-2-12)19(22,23)24/h1-8,11H,9-10H2
InChIKeySLELFKIGQIMAQU-UHFFFAOYSA-N
XLogP4.79
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.22
LogP ≤ 54.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

5-bromo-6-[(4-fluorophenyl)methoxy]-3-[(4-fluorophenyl)methyl]pyrimidin-4-one
CID 21089612
3-[[3-(aminomethyl)phenyl]methyl]-5-bromo-6-[(4-fluorophenyl)methoxy]pyrimidin-4-one
CID 21089181
5-bromo-3-[(4-bromophenyl)methyl]-6-phenylmethoxypyrimidin-4-one
CID 21090138
5-bromo-3-[(3-fluorophenyl)methyl]-6-phenylmethoxypyrimidin-4-one
CID 21090133
methyl 2-[[5-bromo-4-[(4-fluorophenyl)methoxy]-6-oxopyrimidin-1-yl]methyl]benzoate
CID 21090181
3-bromo-1-[(3-fluorophenyl)methyl]-4-[[4-(trifluoromethyl)phenyl]methoxy]pyridin-2-one
CID 11224847
3-[(3-fluorophenyl)methyl]-6-phenylmethoxy-5-(trifluoromethyl)pyrimidin-4-one
CID 21090105
2-[3-[[5-bromo-4-[(2,4-difluorophenyl)methoxy]-6-oxopyrimidin-1-yl]methyl]phenyl]acetonitrile
CID 21089281
6-bromo-3-fluoro-2-[[4-(trifluoromethyl)phenyl]methoxy]pyridine
CID 166089135
3-bromo-4-[(4-fluorophenyl)methoxy]-1-[(4-phenylphenyl)methyl]pyridin-2-one
CID 11476791
5-bromo-6-hydroxy-3-[(4-hydroxyphenyl)methyl]pyrimidin-4-one
CID 135737353
3-[(4-fluorophenyl)methyl]-6-phenylmethoxypyrimidin-4-one
CID 21090110

Frequently Asked Questions

What is the IUPAC name of 5-bromo-6-[(4-fluorophenyl)methoxy]-3-[[4-(trifluoromethyl)phenyl]methyl]pyrimidin-4-one?
The IUPAC name of 5-bromo-6-[(4-fluorophenyl)methoxy]-3-[[4-(trifluoromethyl)phenyl]methyl]pyrimidin-4-one (CID 21089821) is 5-bromo-6-[(4-fluorophenyl)methoxy]-3-[[4-(trifluoromethyl)phenyl]methyl]pyrimidin-4-one.
What is the SMILES notation for 5-bromo-6-[(4-fluorophenyl)methoxy]-3-[[4-(trifluoromethyl)phenyl]methyl]pyrimidin-4-one?
The canonical SMILES for 5-bromo-6-[(4-fluorophenyl)methoxy]-3-[[4-(trifluoromethyl)phenyl]methyl]pyrimidin-4-one is O=c1c(Br)c(OCc2ccc(F)cc2)ncn1Cc1ccc(C(F)(F)F)cc1.
What is the InChIKey of 5-bromo-6-[(4-fluorophenyl)methoxy]-3-[[4-(trifluoromethyl)phenyl]methyl]pyrimidin-4-one?
The InChIKey is SLELFKIGQIMAQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13BrF4N2O2/c20-16-17(28-10-13-3-7-15(21)8-4-13)25-11-26(18(16)27)9-12-1-5-14(6-2-12)19(22,23)24/h1-8,11H,9-10H2.
What are the key properties of 5-bromo-6-[(4-fluorophenyl)methoxy]-3-[[4-(trifluoromethyl)phenyl]methyl]pyrimidin-4-one?
5-bromo-6-[(4-fluorophenyl)methoxy]-3-[[4-(trifluoromethyl)phenyl]methyl]pyrimidin-4-one has a molecular weight of 457.22 g/mol, XLogP of 4.79, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-6-[(4-fluorophenyl)methoxy]-3-[[4-(trifluoromethyl)phenyl]methyl]pyrimidin-4-one is sourced from PubChem (CID 21089821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).