2-(3-bromo-4-methoxyphenyl)-1-(6-methoxypyrimidin-4-yl)ethanone

C14H13BrN2O3 — CID 102950057

IUPAC2-(3-bromo-4-methoxyphenyl)-1-(6-methoxypyrimidin-4-yl)ethanone
SMILESCOc1cc(C(=O)Cc2ccc(OC)c(Br)c2)ncn1
InChIInChI=1S/C14H13BrN2O3/c1-19-13-4-3-9(5-10(13)15)6-12(18)11-7-14(20-2)17-8-16-11/h3-5,7-8H,6H2,1-2H3
InChIKeyKLNZOWVKILZTTA-UHFFFAOYSA-N
MW337.17 g/mol
LogP2.68
Rot. Bonds5

About 2-(3-bromo-4-methoxyphenyl)-1-(6-methoxypyrimidin-4-yl)ethanone

2-(3-bromo-4-methoxyphenyl)-1-(6-methoxypyrimidin-4-yl)ethanone (PubChem CID 102950057) has the molecular formula C14H13BrN2O3 and a molecular weight of 337.17 g/mol. Its IUPAC name is 2-(3-bromo-4-methoxyphenyl)-1-(6-methoxypyrimidin-4-yl)ethanone.

Molecular Properties

Compound Name2-(3-bromo-4-methoxyphenyl)-1-(6-methoxypyrimidin-4-yl)ethanone
PubChem CID102950057
Molecular FormulaC14H13BrN2O3
Molecular Weight337.17 g/mol
Exact Mass336.01
IUPAC Name2-(3-bromo-4-methoxyphenyl)-1-(6-methoxypyrimidin-4-yl)ethanone
SMILESCOc1cc(C(=O)Cc2ccc(OC)c(Br)c2)ncn1
InChIInChI=1S/C14H13BrN2O3/c1-19-13-4-3-9(5-10(13)15)6-12(18)11-7-14(20-2)17-8-16-11/h3-5,7-8H,6H2,1-2H3
InChIKeyKLNZOWVKILZTTA-UHFFFAOYSA-N
XLogP2.68
TPSA61.31 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.17
LogP ≤ 52.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-(3-bromo-4-methoxyphenyl)-1-(5-methylpyrazin-2-yl)ethanone
CID 105083662
2-(3-bromo-4-methoxyphenyl)-1-(5-fluoro-2-pyridinyl)ethanone
CID 79723493
2-(3-bromo-4-methoxyphenyl)-1-pyridin-4-ylethanone
CID 54971414
1-(6-methoxypyrimidin-4-yl)-2-[3-(trifluoromethyl)phenyl]ethanone
CID 102949993
2-(3-bromo-4-methoxyphenyl)-1-(3,4-dichlorophenyl)ethanone
CID 81491659
2-(3-bromo-4-methoxyphenyl)-1-(4-iodophenyl)ethanone
CID 114964703
1-(4-bromo-3,5-dimethylphenyl)-2-(3-bromo-4-methoxyphenyl)ethanone
CID 114329738
1-(6-methoxypyrimidin-4-yl)-2-(1-methylpyrazol-4-yl)ethanone
CID 102950058
2-(3-bromo-4-methoxyphenyl)-1-(5-chloro-2-methoxyphenyl)ethanone
CID 114964675
2-(3-bromo-4-methoxyphenyl)-N-oxoacetamide
CID 89050069
2-(furan-2-yl)-1-(6-methoxypyrimidin-4-yl)ethanone
CID 102949979
2-(3-bromo-4-methoxyphenyl)-1-(2,5-dichlorophenyl)ethanone
CID 114964656

Frequently Asked Questions

What is the IUPAC name of 2-(3-bromo-4-methoxyphenyl)-1-(6-methoxypyrimidin-4-yl)ethanone?
The IUPAC name of 2-(3-bromo-4-methoxyphenyl)-1-(6-methoxypyrimidin-4-yl)ethanone (CID 102950057) is 2-(3-bromo-4-methoxyphenyl)-1-(6-methoxypyrimidin-4-yl)ethanone.
What is the SMILES notation for 2-(3-bromo-4-methoxyphenyl)-1-(6-methoxypyrimidin-4-yl)ethanone?
The canonical SMILES for 2-(3-bromo-4-methoxyphenyl)-1-(6-methoxypyrimidin-4-yl)ethanone is COc1cc(C(=O)Cc2ccc(OC)c(Br)c2)ncn1.
What is the InChIKey of 2-(3-bromo-4-methoxyphenyl)-1-(6-methoxypyrimidin-4-yl)ethanone?
The InChIKey is KLNZOWVKILZTTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13BrN2O3/c1-19-13-4-3-9(5-10(13)15)6-12(18)11-7-14(20-2)17-8-16-11/h3-5,7-8H,6H2,1-2H3.
What are the key properties of 2-(3-bromo-4-methoxyphenyl)-1-(6-methoxypyrimidin-4-yl)ethanone?
2-(3-bromo-4-methoxyphenyl)-1-(6-methoxypyrimidin-4-yl)ethanone has a molecular weight of 337.17 g/mol, XLogP of 2.68, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-bromo-4-methoxyphenyl)-1-(6-methoxypyrimidin-4-yl)ethanone is sourced from PubChem (CID 102950057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).