5-bromo-3-[(3-fluorophenyl)methyl]-6-(3-propan-2-ylphenyl)pyrimidin-4-one

C20H18BrFN2O — CID 21089586

IUPAC5-bromo-3-[(3-fluorophenyl)methyl]-6-(3-propan-2-ylphenyl)pyrimidin-4-one
SMILESCC(C)c1cccc(-c2ncn(Cc3cccc(F)c3)c(=O)c2Br)c1
InChIInChI=1S/C20H18BrFN2O/c1-13(2)15-6-4-7-16(10-15)19-18(21)20(25)24(12-23-19)11-14-5-3-8-17(22)9-14/h3-10,12-13H,11H2,1-2H3
InChIKeyILOHMDFVKUVWBM-UHFFFAOYSA-N
MW401.28 g/mol
LogP4.98
Rot. Bonds4

About 5-bromo-3-[(3-fluorophenyl)methyl]-6-(3-propan-2-ylphenyl)pyrimidin-4-one

5-bromo-3-[(3-fluorophenyl)methyl]-6-(3-propan-2-ylphenyl)pyrimidin-4-one (PubChem CID 21089586) has the molecular formula C20H18BrFN2O and a molecular weight of 401.28 g/mol. Its IUPAC name is 5-bromo-3-[(3-fluorophenyl)methyl]-6-(3-propan-2-ylphenyl)pyrimidin-4-one.

Molecular Properties

Compound Name5-bromo-3-[(3-fluorophenyl)methyl]-6-(3-propan-2-ylphenyl)pyrimidin-4-one
PubChem CID21089586
Molecular FormulaC20H18BrFN2O
Molecular Weight401.28 g/mol
Exact Mass400.06
IUPAC Name5-bromo-3-[(3-fluorophenyl)methyl]-6-(3-propan-2-ylphenyl)pyrimidin-4-one
SMILESCC(C)c1cccc(-c2ncn(Cc3cccc(F)c3)c(=O)c2Br)c1
InChIInChI=1S/C20H18BrFN2O/c1-13(2)15-6-4-7-16(10-15)19-18(21)20(25)24(12-23-19)11-14-5-3-8-17(22)9-14/h3-10,12-13H,11H2,1-2H3
InChIKeyILOHMDFVKUVWBM-UHFFFAOYSA-N
XLogP4.98
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.28
LogP ≤ 54.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

5-bromo-6-(4-fluorophenyl)-3-[(3-fluorophenyl)methyl]pyrimidin-4-one
CID 21089595
5-bromo-3-[(3-fluorophenyl)methyl]-6-hydroxypyrimidin-4-one
CID 135737352
5-bromo-3-[(3-fluorophenyl)methyl]-6-phenylmethoxypyrimidin-4-one
CID 21090133
3-bromo-1-[(3-fluorophenyl)methyl]-4-phenylpyridin-2-one
CID 71201156
3-[(3-fluorophenyl)methyl]-6-methylpyrimidin-4-one
CID 95921531
6-(2-hydroxyacetyl)-3-[[3-(3-propan-2-ylphenyl)phenyl]methyl]quinazolin-4-one
CID 159750510
5-bromo-3-[(3-fluorophenyl)methyl]-6-[[3-(trifluoromethyl)phenyl]methylamino]pyrimidin-4-one
CID 21089590
4-amino-3-bromo-1-[(3-fluorophenyl)methyl]pyridin-2-one;hydrochloride
CID 22050881
3-[(3-fluorophenyl)methyl]thieno[2,3-d]pyrimidin-4-one
CID 18195406
6-bromo-1-[(3-fluorophenyl)methyl]-5-methoxybenzimidazole
CID 90415326
2-[3-[(3-fluorophenyl)methyl]-7-oxotriazolo[4,5-d]pyrimidin-6-yl]-N-(3-propan-2-ylphenyl)acetamide
CID 45030386
7-fluoro-3-[[3-[(7-fluoro-4-oxoquinazolin-3-yl)methyl]phenyl]methyl]quinazolin-4-one
CID 27076082

Frequently Asked Questions

What is the IUPAC name of 5-bromo-3-[(3-fluorophenyl)methyl]-6-(3-propan-2-ylphenyl)pyrimidin-4-one?
The IUPAC name of 5-bromo-3-[(3-fluorophenyl)methyl]-6-(3-propan-2-ylphenyl)pyrimidin-4-one (CID 21089586) is 5-bromo-3-[(3-fluorophenyl)methyl]-6-(3-propan-2-ylphenyl)pyrimidin-4-one.
What is the SMILES notation for 5-bromo-3-[(3-fluorophenyl)methyl]-6-(3-propan-2-ylphenyl)pyrimidin-4-one?
The canonical SMILES for 5-bromo-3-[(3-fluorophenyl)methyl]-6-(3-propan-2-ylphenyl)pyrimidin-4-one is CC(C)c1cccc(-c2ncn(Cc3cccc(F)c3)c(=O)c2Br)c1.
What is the InChIKey of 5-bromo-3-[(3-fluorophenyl)methyl]-6-(3-propan-2-ylphenyl)pyrimidin-4-one?
The InChIKey is ILOHMDFVKUVWBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18BrFN2O/c1-13(2)15-6-4-7-16(10-15)19-18(21)20(25)24(12-23-19)11-14-5-3-8-17(22)9-14/h3-10,12-13H,11H2,1-2H3.
What are the key properties of 5-bromo-3-[(3-fluorophenyl)methyl]-6-(3-propan-2-ylphenyl)pyrimidin-4-one?
5-bromo-3-[(3-fluorophenyl)methyl]-6-(3-propan-2-ylphenyl)pyrimidin-4-one has a molecular weight of 401.28 g/mol, XLogP of 4.98, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-3-[(3-fluorophenyl)methyl]-6-(3-propan-2-ylphenyl)pyrimidin-4-one is sourced from PubChem (CID 21089586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).