5-bromo-6-methyl-3-[2-oxo-2-(4-oxopiperidin-1-yl)ethyl]pyrimidin-4-one

C12H14BrN3O3 — CID 66309187

IUPAC5-bromo-6-methyl-3-[2-oxo-2-(4-oxopiperidin-1-yl)ethyl]pyrimidin-4-one
SMILESCc1ncn(CC(=O)N2CCC(=O)CC2)c(=O)c1Br
InChIInChI=1S/C12H14BrN3O3/c1-8-11(13)12(19)16(7-14-8)6-10(18)15-4-2-9(17)3-5-15/h7H,2-6H2,1H3
InChIKeyBZCCTQIOBYMMOW-UHFFFAOYSA-N
MW328.17 g/mol
LogP0.51
Rot. Bonds2

About 5-bromo-6-methyl-3-[2-oxo-2-(4-oxopiperidin-1-yl)ethyl]pyrimidin-4-one

5-bromo-6-methyl-3-[2-oxo-2-(4-oxopiperidin-1-yl)ethyl]pyrimidin-4-one (PubChem CID 66309187) has the molecular formula C12H14BrN3O3 and a molecular weight of 328.17 g/mol. Its IUPAC name is 5-bromo-6-methyl-3-[2-oxo-2-(4-oxopiperidin-1-yl)ethyl]pyrimidin-4-one.

Molecular Properties

Compound Name5-bromo-6-methyl-3-[2-oxo-2-(4-oxopiperidin-1-yl)ethyl]pyrimidin-4-one
PubChem CID66309187
Molecular FormulaC12H14BrN3O3
Molecular Weight328.17 g/mol
Exact Mass327.02
IUPAC Name5-bromo-6-methyl-3-[2-oxo-2-(4-oxopiperidin-1-yl)ethyl]pyrimidin-4-one
SMILESCc1ncn(CC(=O)N2CCC(=O)CC2)c(=O)c1Br
InChIInChI=1S/C12H14BrN3O3/c1-8-11(13)12(19)16(7-14-8)6-10(18)15-4-2-9(17)3-5-15/h7H,2-6H2,1H3
InChIKeyBZCCTQIOBYMMOW-UHFFFAOYSA-N
XLogP0.51
TPSA72.27 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.17
LogP ≤ 50.51
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-oxo-2-(4-oxopiperidin-1-yl)ethyl]pyrimidin-4-one?
The IUPAC name of 5-bromo-6-methyl-3-[2-oxo-2-(4-oxopiperidin-1-yl)ethyl]pyrimidin-4-one (CID 66309187) is 5-bromo-6-methyl-3-[2-oxo-2-(4-oxopiperidin-1-yl)ethyl]pyrimidin-4-one.
What is the SMILES notation for 5-bromo-6-methyl-3-[2-oxo-2-(4-oxopiperidin-1-yl)ethyl]pyrimidin-4-one?
The canonical SMILES for 5-bromo-6-methyl-3-[2-oxo-2-(4-oxopiperidin-1-yl)ethyl]pyrimidin-4-one is Cc1ncn(CC(=O)N2CCC(=O)CC2)c(=O)c1Br.
What is the InChIKey of 5-bromo-6-methyl-3-[2-oxo-2-(4-oxopiperidin-1-yl)ethyl]pyrimidin-4-one?
The InChIKey is BZCCTQIOBYMMOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrN3O3/c1-8-11(13)12(19)16(7-14-8)6-10(18)15-4-2-9(17)3-5-15/h7H,2-6H2,1H3.
What are the key properties of 5-bromo-6-methyl-3-[2-oxo-2-(4-oxopiperidin-1-yl)ethyl]pyrimidin-4-one?
5-bromo-6-methyl-3-[2-oxo-2-(4-oxopiperidin-1-yl)ethyl]pyrimidin-4-one has a molecular weight of 328.17 g/mol, XLogP of 0.51, 2 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-oxo-2-(4-oxopiperidin-1-yl)ethyl]pyrimidin-4-one is sourced from PubChem (CID 66309187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).