5-bromo-2-methyl-3-(3-oxo-3-piperazin-1-ylpropyl)pyrimidin-4-one

C12H17BrN4O2 — CID 66308580

IUPAC5-bromo-2-methyl-3-(3-oxo-3-piperazin-1-ylpropyl)pyrimidin-4-one
SMILESCc1ncc(Br)c(=O)n1CCC(=O)N1CCNCC1
InChIInChI=1S/C12H17BrN4O2/c1-9-15-8-10(13)12(19)17(9)5-2-11(18)16-6-3-14-4-7-16/h8,14H,2-7H2,1H3
InChIKeyKMCFFMAAHZOKGQ-UHFFFAOYSA-N
MW329.20 g/mol
LogP0.14
Rot. Bonds3

About 5-bromo-2-methyl-3-(3-oxo-3-piperazin-1-ylpropyl)pyrimidin-4-one

5-bromo-2-methyl-3-(3-oxo-3-piperazin-1-ylpropyl)pyrimidin-4-one (PubChem CID 66308580) has the molecular formula C12H17BrN4O2 and a molecular weight of 329.20 g/mol. Its IUPAC name is 5-bromo-2-methyl-3-(3-oxo-3-piperazin-1-ylpropyl)pyrimidin-4-one.

Molecular Properties

Compound Name5-bromo-2-methyl-3-(3-oxo-3-piperazin-1-ylpropyl)pyrimidin-4-one
PubChem CID66308580
Molecular FormulaC12H17BrN4O2
Molecular Weight329.20 g/mol
Exact Mass328.05
IUPAC Name5-bromo-2-methyl-3-(3-oxo-3-piperazin-1-ylpropyl)pyrimidin-4-one
SMILESCc1ncc(Br)c(=O)n1CCC(=O)N1CCNCC1
InChIInChI=1S/C12H17BrN4O2/c1-9-15-8-10(13)12(19)17(9)5-2-11(18)16-6-3-14-4-7-16/h8,14H,2-7H2,1H3
InChIKeyKMCFFMAAHZOKGQ-UHFFFAOYSA-N
XLogP0.14
TPSA67.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.20
LogP ≤ 50.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-methyl-3-(3-oxo-3-piperazin-1-ylpropyl)pyrimidin-4-one?
The IUPAC name of 5-bromo-2-methyl-3-(3-oxo-3-piperazin-1-ylpropyl)pyrimidin-4-one (CID 66308580) is 5-bromo-2-methyl-3-(3-oxo-3-piperazin-1-ylpropyl)pyrimidin-4-one.
What is the SMILES notation for 5-bromo-2-methyl-3-(3-oxo-3-piperazin-1-ylpropyl)pyrimidin-4-one?
The canonical SMILES for 5-bromo-2-methyl-3-(3-oxo-3-piperazin-1-ylpropyl)pyrimidin-4-one is Cc1ncc(Br)c(=O)n1CCC(=O)N1CCNCC1.
What is the InChIKey of 5-bromo-2-methyl-3-(3-oxo-3-piperazin-1-ylpropyl)pyrimidin-4-one?
The InChIKey is KMCFFMAAHZOKGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17BrN4O2/c1-9-15-8-10(13)12(19)17(9)5-2-11(18)16-6-3-14-4-7-16/h8,14H,2-7H2,1H3.
What are the key properties of 5-bromo-2-methyl-3-(3-oxo-3-piperazin-1-ylpropyl)pyrimidin-4-one?
5-bromo-2-methyl-3-(3-oxo-3-piperazin-1-ylpropyl)pyrimidin-4-one has a molecular weight of 329.20 g/mol, XLogP of 0.14, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-methyl-3-(3-oxo-3-piperazin-1-ylpropyl)pyrimidin-4-one is sourced from PubChem (CID 66308580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).