1-[4-(5-bromo-2-methoxyphenyl)pyrimidin-2-yl]propan-2-one

C14H13BrN2O2 — CID 116901573

IUPAC1-[4-(5-bromo-2-methoxyphenyl)pyrimidin-2-yl]propan-2-one
SMILESCOc1ccc(Br)cc1-c1ccnc(CC(C)=O)n1
InChIInChI=1S/C14H13BrN2O2/c1-9(18)7-14-16-6-5-12(17-14)11-8-10(15)3-4-13(11)19-2/h3-6,8H,7H2,1-2H3
InChIKeyIBTXYYWLQLCZDL-UHFFFAOYSA-N
MW321.17 g/mol
LogP3.05
Rot. Bonds4

About 1-[4-(5-bromo-2-methoxyphenyl)pyrimidin-2-yl]propan-2-one

1-[4-(5-bromo-2-methoxyphenyl)pyrimidin-2-yl]propan-2-one (PubChem CID 116901573) has the molecular formula C14H13BrN2O2 and a molecular weight of 321.17 g/mol. Its IUPAC name is 1-[4-(5-bromo-2-methoxyphenyl)pyrimidin-2-yl]propan-2-one.

Molecular Properties

Compound Name1-[4-(5-bromo-2-methoxyphenyl)pyrimidin-2-yl]propan-2-one
PubChem CID116901573
Molecular FormulaC14H13BrN2O2
Molecular Weight321.17 g/mol
Exact Mass320.02
IUPAC Name1-[4-(5-bromo-2-methoxyphenyl)pyrimidin-2-yl]propan-2-one
SMILESCOc1ccc(Br)cc1-c1ccnc(CC(C)=O)n1
InChIInChI=1S/C14H13BrN2O2/c1-9(18)7-14-16-6-5-12(17-14)11-8-10(15)3-4-13(11)19-2/h3-6,8H,7H2,1-2H3
InChIKeyIBTXYYWLQLCZDL-UHFFFAOYSA-N
XLogP3.05
TPSA52.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.17
LogP ≤ 53.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-[4-(2-methoxy-5-methylphenyl)pyrimidin-2-yl]propan-2-one
CID 116901561
1-[4-(5-bromo-2-methylphenyl)pyrimidin-2-yl]propan-2-one
CID 116901604
1-[4-(5-bromo-2-methoxyphenyl)pyrimidin-2-yl]ethanone
CID 116901461
4-(5-bromo-2-methoxyphenyl)pyrimidine-2-carbaldehyde
CID 116900212
2-[4-(3-bromo-4-methoxyphenyl)pyrimidin-2-yl]acetic acid
CID 116899794
6-(5-bromo-2-methoxyphenyl)pyridine-2-carboxylic acid
CID 24730144
1-[4-(5-bromo-2-methoxyphenyl)-1,3-thiazol-2-yl]ethanone
CID 82308937
3-[4-(5-bromo-2-methoxyphenyl)pyrimidin-2-yl]cyclobutan-1-amine
CID 116899170
methyl 2-[4-(2-bromophenyl)pyrimidin-2-yl]acetate
CID 116901222
1-[4-(5-fluoro-2-methoxyphenyl)pyrimidin-2-yl]ethanone
CID 116901449
2-bromo-4-(5-ethyl-2-methoxyphenyl)pyrimidine
CID 116904266
2-(2-chloroethyl)-4-(5-fluoro-2-methoxyphenyl)pyrimidine
CID 116899336

Frequently Asked Questions

What is the IUPAC name of 1-[4-(5-bromo-2-methoxyphenyl)pyrimidin-2-yl]propan-2-one?
The IUPAC name of 1-[4-(5-bromo-2-methoxyphenyl)pyrimidin-2-yl]propan-2-one (CID 116901573) is 1-[4-(5-bromo-2-methoxyphenyl)pyrimidin-2-yl]propan-2-one.
What is the SMILES notation for 1-[4-(5-bromo-2-methoxyphenyl)pyrimidin-2-yl]propan-2-one?
The canonical SMILES for 1-[4-(5-bromo-2-methoxyphenyl)pyrimidin-2-yl]propan-2-one is COc1ccc(Br)cc1-c1ccnc(CC(C)=O)n1.
What is the InChIKey of 1-[4-(5-bromo-2-methoxyphenyl)pyrimidin-2-yl]propan-2-one?
The InChIKey is IBTXYYWLQLCZDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13BrN2O2/c1-9(18)7-14-16-6-5-12(17-14)11-8-10(15)3-4-13(11)19-2/h3-6,8H,7H2,1-2H3.
What are the key properties of 1-[4-(5-bromo-2-methoxyphenyl)pyrimidin-2-yl]propan-2-one?
1-[4-(5-bromo-2-methoxyphenyl)pyrimidin-2-yl]propan-2-one has a molecular weight of 321.17 g/mol, XLogP of 3.05, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(5-bromo-2-methoxyphenyl)pyrimidin-2-yl]propan-2-one is sourced from PubChem (CID 116901573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).