5-bromo-6-methyl-3-[2-(4-methylphenyl)-2-oxoethyl]pyrimidin-4-one

C14H13BrN2O2 — CID 66311109

IUPAC5-bromo-6-methyl-3-[2-(4-methylphenyl)-2-oxoethyl]pyrimidin-4-one
SMILESCc1ccc(C(=O)Cn2cnc(C)c(Br)c2=O)cc1
InChIInChI=1S/C14H13BrN2O2/c1-9-3-5-11(6-4-9)12(18)7-17-8-16-10(2)13(15)14(17)19/h3-6,8H,7H2,1-2H3
InChIKeyCAXBQMWSBPSJHB-UHFFFAOYSA-N
MW321.17 g/mol
LogP2.51
Rot. Bonds3

About 5-bromo-6-methyl-3-[2-(4-methylphenyl)-2-oxoethyl]pyrimidin-4-one

5-bromo-6-methyl-3-[2-(4-methylphenyl)-2-oxoethyl]pyrimidin-4-one (PubChem CID 66311109) has the molecular formula C14H13BrN2O2 and a molecular weight of 321.17 g/mol. Its IUPAC name is 5-bromo-6-methyl-3-[2-(4-methylphenyl)-2-oxoethyl]pyrimidin-4-one.

Molecular Properties

Compound Name5-bromo-6-methyl-3-[2-(4-methylphenyl)-2-oxoethyl]pyrimidin-4-one
PubChem CID66311109
Molecular FormulaC14H13BrN2O2
Molecular Weight321.17 g/mol
Exact Mass320.02
IUPAC Name5-bromo-6-methyl-3-[2-(4-methylphenyl)-2-oxoethyl]pyrimidin-4-one
SMILESCc1ccc(C(=O)Cn2cnc(C)c(Br)c2=O)cc1
InChIInChI=1S/C14H13BrN2O2/c1-9-3-5-11(6-4-9)12(18)7-17-8-16-10(2)13(15)14(17)19/h3-6,8H,7H2,1-2H3
InChIKeyCAXBQMWSBPSJHB-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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Frequently Asked Questions

What is the IUPAC name of 5-bromo-6-methyl-3-[2-(4-methylphenyl)-2-oxoethyl]pyrimidin-4-one?
The IUPAC name of 5-bromo-6-methyl-3-[2-(4-methylphenyl)-2-oxoethyl]pyrimidin-4-one (CID 66311109) is 5-bromo-6-methyl-3-[2-(4-methylphenyl)-2-oxoethyl]pyrimidin-4-one.
What is the SMILES notation for 5-bromo-6-methyl-3-[2-(4-methylphenyl)-2-oxoethyl]pyrimidin-4-one?
The canonical SMILES for 5-bromo-6-methyl-3-[2-(4-methylphenyl)-2-oxoethyl]pyrimidin-4-one is Cc1ccc(C(=O)Cn2cnc(C)c(Br)c2=O)cc1.
What is the InChIKey of 5-bromo-6-methyl-3-[2-(4-methylphenyl)-2-oxoethyl]pyrimidin-4-one?
The InChIKey is CAXBQMWSBPSJHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13BrN2O2/c1-9-3-5-11(6-4-9)12(18)7-17-8-16-10(2)13(15)14(17)19/h3-6,8H,7H2,1-2H3.
What are the key properties of 5-bromo-6-methyl-3-[2-(4-methylphenyl)-2-oxoethyl]pyrimidin-4-one?
5-bromo-6-methyl-3-[2-(4-methylphenyl)-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-6-methyl-3-[2-(4-methylphenyl)-2-oxoethyl]pyrimidin-4-one is sourced from PubChem (CID 66311109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).