5-bromo-3-[2-(2,4-dimethylphenyl)-2-oxoethyl]pyrimidin-4-one

C14H13BrN2O2 — CID 66310833

IUPAC5-bromo-3-[2-(2,4-dimethylphenyl)-2-oxoethyl]pyrimidin-4-one
SMILESCc1ccc(C(=O)Cn2cncc(Br)c2=O)c(C)c1
InChIInChI=1S/C14H13BrN2O2/c1-9-3-4-11(10(2)5-9)13(18)7-17-8-16-6-12(15)14(17)19/h3-6,8H,7H2,1-2H3
InChIKeyCPPBLIUTHWMWGL-UHFFFAOYSA-N
MW321.17 g/mol
LogP2.51
Rot. Bonds3

About 5-bromo-3-[2-(2,4-dimethylphenyl)-2-oxoethyl]pyrimidin-4-one

5-bromo-3-[2-(2,4-dimethylphenyl)-2-oxoethyl]pyrimidin-4-one (PubChem CID 66310833) has the molecular formula C14H13BrN2O2 and a molecular weight of 321.17 g/mol. Its IUPAC name is 5-bromo-3-[2-(2,4-dimethylphenyl)-2-oxoethyl]pyrimidin-4-one.

Molecular Properties

Compound Name5-bromo-3-[2-(2,4-dimethylphenyl)-2-oxoethyl]pyrimidin-4-one
PubChem CID66310833
Molecular FormulaC14H13BrN2O2
Molecular Weight321.17 g/mol
Exact Mass320.02
IUPAC Name5-bromo-3-[2-(2,4-dimethylphenyl)-2-oxoethyl]pyrimidin-4-one
SMILESCc1ccc(C(=O)Cn2cncc(Br)c2=O)c(C)c1
InChIInChI=1S/C14H13BrN2O2/c1-9-3-4-11(10(2)5-9)13(18)7-17-8-16-6-12(15)14(17)19/h3-6,8H,7H2,1-2H3
InChIKeyCPPBLIUTHWMWGL-UHFFFAOYSA-N
XLogP2.51
TPSA51.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.17
LogP ≤ 52.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-[2-(2,4-dimethylphenyl)-2-oxoethyl]pyrimidin-4-one
CID 63769538
6-bromo-3-[2-(2,4-dimethylphenyl)-2-oxoethyl]quinazolin-4-one
CID 7488393
5-bromo-3-[2-(4-ethylphenyl)-2-oxoethyl]pyrimidin-4-one
CID 66310626
2-(5-bromo-6-oxopyrimidin-1-yl)-N-(3-methylphenyl)acetamide
CID 66310621
3-[2-(2,4-dimethylphenyl)-2-oxoethyl]-7-fluoroquinazolin-4-one
CID 40743761
2-(5-bromoindol-1-yl)-1-(2,4-dimethylphenyl)ethanone
CID 63567580
2-(4-bromo-3-nitropyrazol-1-yl)-1-(2,4-dimethylphenyl)ethanone
CID 47300929
2-(2-bromo-4-nitroimidazol-1-yl)-1-(2,4-dimethylphenyl)ethanone
CID 71617866
3-[2-(1-benzofuran-2-yl)-2-oxoethyl]-5-bromopyrimidin-4-one
CID 66309127
propan-2-yl 2-(5-bromo-6-oxopyrimidin-1-yl)acetate
CID 66310606
5-bromo-3-[2-(3-nitrophenyl)-2-oxoethyl]pyrimidin-4-one
CID 66310403
(7R)-3-[2-(2,4-dimethylphenyl)-2-oxoethyl]-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 7885455

Frequently Asked Questions

What is the IUPAC name of 5-bromo-3-[2-(2,4-dimethylphenyl)-2-oxoethyl]pyrimidin-4-one?
The IUPAC name of 5-bromo-3-[2-(2,4-dimethylphenyl)-2-oxoethyl]pyrimidin-4-one (CID 66310833) is 5-bromo-3-[2-(2,4-dimethylphenyl)-2-oxoethyl]pyrimidin-4-one.
What is the SMILES notation for 5-bromo-3-[2-(2,4-dimethylphenyl)-2-oxoethyl]pyrimidin-4-one?
The canonical SMILES for 5-bromo-3-[2-(2,4-dimethylphenyl)-2-oxoethyl]pyrimidin-4-one is Cc1ccc(C(=O)Cn2cncc(Br)c2=O)c(C)c1.
What is the InChIKey of 5-bromo-3-[2-(2,4-dimethylphenyl)-2-oxoethyl]pyrimidin-4-one?
The InChIKey is CPPBLIUTHWMWGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13BrN2O2/c1-9-3-4-11(10(2)5-9)13(18)7-17-8-16-6-12(15)14(17)19/h3-6,8H,7H2,1-2H3.
What are the key properties of 5-bromo-3-[2-(2,4-dimethylphenyl)-2-oxoethyl]pyrimidin-4-one?
5-bromo-3-[2-(2,4-dimethylphenyl)-2-oxoethyl]pyrimidin-4-one has a molecular weight of 321.17 g/mol, XLogP of 2.51, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-3-[2-(2,4-dimethylphenyl)-2-oxoethyl]pyrimidin-4-one is sourced from PubChem (CID 66310833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).