5-bromo-6-methyl-3-[2-(1-methylpyrrol-2-yl)-2-oxoethyl]pyrimidin-4-one

C12H12BrN3O2 — CID 66308336

IUPAC5-bromo-6-methyl-3-[2-(1-methylpyrrol-2-yl)-2-oxoethyl]pyrimidin-4-one
SMILESCc1ncn(CC(=O)c2cccn2C)c(=O)c1Br
InChIInChI=1S/C12H12BrN3O2/c1-8-11(13)12(18)16(7-14-8)6-10(17)9-4-3-5-15(9)2/h3-5,7H,6H2,1-2H3
InChIKeyVJCZSYKRYIAFCK-UHFFFAOYSA-N
MW310.15 g/mol
LogP1.54
Rot. Bonds3

About 5-bromo-6-methyl-3-[2-(1-methylpyrrol-2-yl)-2-oxoethyl]pyrimidin-4-one

5-bromo-6-methyl-3-[2-(1-methylpyrrol-2-yl)-2-oxoethyl]pyrimidin-4-one (PubChem CID 66308336) has the molecular formula C12H12BrN3O2 and a molecular weight of 310.15 g/mol. Its IUPAC name is 5-bromo-6-methyl-3-[2-(1-methylpyrrol-2-yl)-2-oxoethyl]pyrimidin-4-one.

Molecular Properties

Compound Name5-bromo-6-methyl-3-[2-(1-methylpyrrol-2-yl)-2-oxoethyl]pyrimidin-4-one
PubChem CID66308336
Molecular FormulaC12H12BrN3O2
Molecular Weight310.15 g/mol
Exact Mass309.01
IUPAC Name5-bromo-6-methyl-3-[2-(1-methylpyrrol-2-yl)-2-oxoethyl]pyrimidin-4-one
SMILESCc1ncn(CC(=O)c2cccn2C)c(=O)c1Br
InChIInChI=1S/C12H12BrN3O2/c1-8-11(13)12(18)16(7-14-8)6-10(17)9-4-3-5-15(9)2/h3-5,7H,6H2,1-2H3
InChIKeyVJCZSYKRYIAFCK-UHFFFAOYSA-N
XLogP1.54
TPSA56.89 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.15
LogP ≤ 51.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-6-methyl-3-[2-(1-methylpyrrol-2-yl)-2-oxoethyl]pyrimidin-4-one?
The IUPAC name of 5-bromo-6-methyl-3-[2-(1-methylpyrrol-2-yl)-2-oxoethyl]pyrimidin-4-one (CID 66308336) is 5-bromo-6-methyl-3-[2-(1-methylpyrrol-2-yl)-2-oxoethyl]pyrimidin-4-one.
What is the SMILES notation for 5-bromo-6-methyl-3-[2-(1-methylpyrrol-2-yl)-2-oxoethyl]pyrimidin-4-one?
The canonical SMILES for 5-bromo-6-methyl-3-[2-(1-methylpyrrol-2-yl)-2-oxoethyl]pyrimidin-4-one is Cc1ncn(CC(=O)c2cccn2C)c(=O)c1Br.
What is the InChIKey of 5-bromo-6-methyl-3-[2-(1-methylpyrrol-2-yl)-2-oxoethyl]pyrimidin-4-one?
The InChIKey is VJCZSYKRYIAFCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12BrN3O2/c1-8-11(13)12(18)16(7-14-8)6-10(17)9-4-3-5-15(9)2/h3-5,7H,6H2,1-2H3.
What are the key properties of 5-bromo-6-methyl-3-[2-(1-methylpyrrol-2-yl)-2-oxoethyl]pyrimidin-4-one?
5-bromo-6-methyl-3-[2-(1-methylpyrrol-2-yl)-2-oxoethyl]pyrimidin-4-one has a molecular weight of 310.15 g/mol, XLogP of 1.54, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-6-methyl-3-[2-(1-methylpyrrol-2-yl)-2-oxoethyl]pyrimidin-4-one is sourced from PubChem (CID 66308336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).