3-[(2-bromo-4-fluorophenyl)methyl]-6-methylpyrimidin-4-one

C12H10BrFN2O — CID 54970753

IUPAC3-[(2-bromo-4-fluorophenyl)methyl]-6-methylpyrimidin-4-one
SMILESCc1cc(=O)n(Cc2ccc(F)cc2Br)cn1
InChIInChI=1S/C12H10BrFN2O/c1-8-4-12(17)16(7-15-8)6-9-2-3-10(14)5-11(9)13/h2-5,7H,6H2,1H3
InChIKeyHPXHUZMJBNVDDG-UHFFFAOYSA-N
MW297.13 g/mol
LogP2.50
Rot. Bonds2

About 3-[(2-bromo-4-fluorophenyl)methyl]-6-methylpyrimidin-4-one

3-[(2-bromo-4-fluorophenyl)methyl]-6-methylpyrimidin-4-one (PubChem CID 54970753) has the molecular formula C12H10BrFN2O and a molecular weight of 297.13 g/mol. Its IUPAC name is 3-[(2-bromo-4-fluorophenyl)methyl]-6-methylpyrimidin-4-one.

Molecular Properties

Compound Name3-[(2-bromo-4-fluorophenyl)methyl]-6-methylpyrimidin-4-one
PubChem CID54970753
Molecular FormulaC12H10BrFN2O
Molecular Weight297.13 g/mol
Exact Mass296.00
IUPAC Name3-[(2-bromo-4-fluorophenyl)methyl]-6-methylpyrimidin-4-one
SMILESCc1cc(=O)n(Cc2ccc(F)cc2Br)cn1
InChIInChI=1S/C12H10BrFN2O/c1-8-4-12(17)16(7-15-8)6-9-2-3-10(14)5-11(9)13/h2-5,7H,6H2,1H3
InChIKeyHPXHUZMJBNVDDG-UHFFFAOYSA-N
XLogP2.50
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.13
LogP ≤ 52.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

N'-[1-[(4-fluorophenyl)methyl]-4-methyl-6-oxopyrimidin-2-yl]-N,N-dimethylmethanimidamide
CID 9657452
3-(2-fluorobenzyl)-6-(4-fluorophenyl)pyrimidin-4(3H)-one
CID 30868590
(E)-N'-{1-[(4-fluorophenyl)methyl]-4-methyl-6-oxo-1,6-dihydropyrimidin-2-yl}-N,N-dimethylmethanimidamide
CID 4318557
7-Bromo-2-[[(3-fluorophenyl)methyl-methylamino]methyl]pyrido[1,2-a]pyrimidin-4-one
CID 8908783
6-(4-fluorophenyl)-3-methylpyrimidin-4(3H)-one
CID 30462905
3-cyclopentyl-6-(4-fluorophenyl)pyrimidin-4(3H)-one
CID 45540204
3-[(2-Bromophenyl)methyl-methylamino]-1-methylpyrazin-2-one
CID 75422516
6-Tert-butyl-3-[(2,6-difluorophenyl)methyl]pyrimidin-4-one
CID 126810734
3-(2-Bromo-benzyl)-2-chloro-5-fluoro-3H-pyrimidin-4-one
CID 11186192
5-Bromo-3-[(3-fluorophenyl)methyl]-6-(2-phenylethyl)pyrimidin-4-one
CID 21089582
5-Bromo-6-(4-fluorophenyl)-3-[(3-fluorophenyl)methyl]pyrimidin-4-one
CID 21089595
5-bromo-6-[(E)-2-(4-fluorophenyl)ethenyl]-3-[(3-fluorophenyl)methyl]pyrimidin-4-one
CID 21089600

Frequently Asked Questions

What is the IUPAC name of 3-[(2-bromo-4-fluorophenyl)methyl]-6-methylpyrimidin-4-one?
The IUPAC name of 3-[(2-bromo-4-fluorophenyl)methyl]-6-methylpyrimidin-4-one (CID 54970753) is 3-[(2-bromo-4-fluorophenyl)methyl]-6-methylpyrimidin-4-one.
What is the SMILES notation for 3-[(2-bromo-4-fluorophenyl)methyl]-6-methylpyrimidin-4-one?
The canonical SMILES for 3-[(2-bromo-4-fluorophenyl)methyl]-6-methylpyrimidin-4-one is Cc1cc(=O)n(Cc2ccc(F)cc2Br)cn1.
What is the InChIKey of 3-[(2-bromo-4-fluorophenyl)methyl]-6-methylpyrimidin-4-one?
The InChIKey is HPXHUZMJBNVDDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10BrFN2O/c1-8-4-12(17)16(7-15-8)6-9-2-3-10(14)5-11(9)13/h2-5,7H,6H2,1H3.
What are the key properties of 3-[(2-bromo-4-fluorophenyl)methyl]-6-methylpyrimidin-4-one?
3-[(2-bromo-4-fluorophenyl)methyl]-6-methylpyrimidin-4-one has a molecular weight of 297.13 g/mol, XLogP of 2.50, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-bromo-4-fluorophenyl)methyl]-6-methylpyrimidin-4-one is sourced from PubChem (CID 54970753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).