5-bromo-3-[2-(3-methoxyphenyl)-2-oxoethyl]-2-methylpyrimidin-4-one

C14H13BrN2O3 — CID 66308396

IUPAC5-bromo-3-[2-(3-methoxyphenyl)-2-oxoethyl]-2-methylpyrimidin-4-one
SMILESCOc1cccc(C(=O)Cn2c(C)ncc(Br)c2=O)c1
InChIInChI=1S/C14H13BrN2O3/c1-9-16-7-12(15)14(19)17(9)8-13(18)10-4-3-5-11(6-10)20-2/h3-7H,8H2,1-2H3
InChIKeyXHPKCZGPTLULNQ-UHFFFAOYSA-N
MW337.17 g/mol
LogP2.21
Rot. Bonds4

About 5-bromo-3-[2-(3-methoxyphenyl)-2-oxoethyl]-2-methylpyrimidin-4-one

5-bromo-3-[2-(3-methoxyphenyl)-2-oxoethyl]-2-methylpyrimidin-4-one (PubChem CID 66308396) has the molecular formula C14H13BrN2O3 and a molecular weight of 337.17 g/mol. Its IUPAC name is 5-bromo-3-[2-(3-methoxyphenyl)-2-oxoethyl]-2-methylpyrimidin-4-one.

Molecular Properties

Compound Name5-bromo-3-[2-(3-methoxyphenyl)-2-oxoethyl]-2-methylpyrimidin-4-one
PubChem CID66308396
Molecular FormulaC14H13BrN2O3
Molecular Weight337.17 g/mol
Exact Mass336.01
IUPAC Name5-bromo-3-[2-(3-methoxyphenyl)-2-oxoethyl]-2-methylpyrimidin-4-one
SMILESCOc1cccc(C(=O)Cn2c(C)ncc(Br)c2=O)c1
InChIInChI=1S/C14H13BrN2O3/c1-9-16-7-12(15)14(19)17(9)8-13(18)10-4-3-5-11(6-10)20-2/h3-7H,8H2,1-2H3
InChIKeyXHPKCZGPTLULNQ-UHFFFAOYSA-N
XLogP2.21
TPSA61.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.17
LogP ≤ 52.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-[2-(3-methoxyphenyl)-2-oxoethyl]-4,5-dimethyl-1H-pyridazine-3,6-dione
CID 63270824
2-[2-(3-methoxyphenyl)-2-oxoethyl]pyridazin-3-one
CID 62849259
3-[2-(3-methoxyphenyl)-2-oxoethyl]-3-azabicyclo[3.1.0]hexane-2,4-dione
CID 64835683
6-methoxy-2-[2-(3-methoxyphenyl)-2-oxoethyl]pyridazin-3-one
CID 105061863
5-[2-(3-methoxyphenyl)-2-oxoethyl]-3,6-dihydroimidazo[4,5-d]pyridazine-4,7-dione
CID 91389889
2-(2-bromophenoxy)-1-(3-methoxyphenyl)ethanone
CID 60623809
2-(4-chloropyrazol-1-yl)-1-(3-methoxyphenyl)ethanone
CID 54909682
2-hydroxy-1-(3-methoxyphenyl)ethanone
CID 23505111
6-[2-(3-methoxyphenyl)-2-oxoethyl]sulfanyl-2,3-dimethylthieno[2,3-d]pyrimidin-4-one
CID 45076668
2-(5-bromo-3-nitro-1,2,4-triazol-1-yl)-1-(3-methoxyphenyl)ethanone
CID 103098842
1-(3-methoxyphenyl)propan-1-one;propane
CID 142960525
2-(4-ethylpiperazin-1-yl)-1-(3-methoxyphenyl)ethanone
CID 43219308

Frequently Asked Questions

What is the IUPAC name of 5-bromo-3-[2-(3-methoxyphenyl)-2-oxoethyl]-2-methylpyrimidin-4-one?
The IUPAC name of 5-bromo-3-[2-(3-methoxyphenyl)-2-oxoethyl]-2-methylpyrimidin-4-one (CID 66308396) is 5-bromo-3-[2-(3-methoxyphenyl)-2-oxoethyl]-2-methylpyrimidin-4-one.
What is the SMILES notation for 5-bromo-3-[2-(3-methoxyphenyl)-2-oxoethyl]-2-methylpyrimidin-4-one?
The canonical SMILES for 5-bromo-3-[2-(3-methoxyphenyl)-2-oxoethyl]-2-methylpyrimidin-4-one is COc1cccc(C(=O)Cn2c(C)ncc(Br)c2=O)c1.
What is the InChIKey of 5-bromo-3-[2-(3-methoxyphenyl)-2-oxoethyl]-2-methylpyrimidin-4-one?
The InChIKey is XHPKCZGPTLULNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13BrN2O3/c1-9-16-7-12(15)14(19)17(9)8-13(18)10-4-3-5-11(6-10)20-2/h3-7H,8H2,1-2H3.
What are the key properties of 5-bromo-3-[2-(3-methoxyphenyl)-2-oxoethyl]-2-methylpyrimidin-4-one?
5-bromo-3-[2-(3-methoxyphenyl)-2-oxoethyl]-2-methylpyrimidin-4-one has a molecular weight of 337.17 g/mol, XLogP of 2.21, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-3-[2-(3-methoxyphenyl)-2-oxoethyl]-2-methylpyrimidin-4-one is sourced from PubChem (CID 66308396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).