4-(5-bromo-4-methoxypyrimidin-2-yl)-3-ethylpiperazin-2-one

C11H15BrN4O2 — CID 106998920

IUPAC4-(5-bromo-4-methoxypyrimidin-2-yl)-3-ethylpiperazin-2-one
SMILESCCC1C(=O)NCCN1c1ncc(Br)c(OC)n1
InChIInChI=1S/C11H15BrN4O2/c1-3-8-9(17)13-4-5-16(8)11-14-6-7(12)10(15-11)18-2/h6,8H,3-5H2,1-2H3,(H,13,17)
InChIKeyDWISFHLZTUPGKX-UHFFFAOYSA-N
MW315.17 g/mol
LogP0.96
Rot. Bonds3

About 4-(5-bromo-4-methoxypyrimidin-2-yl)-3-ethylpiperazin-2-one

4-(5-bromo-4-methoxypyrimidin-2-yl)-3-ethylpiperazin-2-one (PubChem CID 106998920) has the molecular formula C11H15BrN4O2 and a molecular weight of 315.17 g/mol. Its IUPAC name is 4-(5-bromo-4-methoxypyrimidin-2-yl)-3-ethylpiperazin-2-one.

Molecular Properties

Compound Name4-(5-bromo-4-methoxypyrimidin-2-yl)-3-ethylpiperazin-2-one
PubChem CID106998920
Molecular FormulaC11H15BrN4O2
Molecular Weight315.17 g/mol
Exact Mass314.04
IUPAC Name4-(5-bromo-4-methoxypyrimidin-2-yl)-3-ethylpiperazin-2-one
SMILESCCC1C(=O)NCCN1c1ncc(Br)c(OC)n1
InChIInChI=1S/C11H15BrN4O2/c1-3-8-9(17)13-4-5-16(8)11-14-6-7(12)10(15-11)18-2/h6,8H,3-5H2,1-2H3,(H,13,17)
InChIKeyDWISFHLZTUPGKX-UHFFFAOYSA-N
XLogP0.96
TPSA67.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.17
LogP ≤ 50.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-(5-bromo-4-methoxypyrimidin-2-yl)-3-ethylpiperazin-2-one?
The IUPAC name of 4-(5-bromo-4-methoxypyrimidin-2-yl)-3-ethylpiperazin-2-one (CID 106998920) is 4-(5-bromo-4-methoxypyrimidin-2-yl)-3-ethylpiperazin-2-one.
What is the SMILES notation for 4-(5-bromo-4-methoxypyrimidin-2-yl)-3-ethylpiperazin-2-one?
The canonical SMILES for 4-(5-bromo-4-methoxypyrimidin-2-yl)-3-ethylpiperazin-2-one is CCC1C(=O)NCCN1c1ncc(Br)c(OC)n1.
What is the InChIKey of 4-(5-bromo-4-methoxypyrimidin-2-yl)-3-ethylpiperazin-2-one?
The InChIKey is DWISFHLZTUPGKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15BrN4O2/c1-3-8-9(17)13-4-5-16(8)11-14-6-7(12)10(15-11)18-2/h6,8H,3-5H2,1-2H3,(H,13,17).
What are the key properties of 4-(5-bromo-4-methoxypyrimidin-2-yl)-3-ethylpiperazin-2-one?
4-(5-bromo-4-methoxypyrimidin-2-yl)-3-ethylpiperazin-2-one has a molecular weight of 315.17 g/mol, XLogP of 0.96, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-bromo-4-methoxypyrimidin-2-yl)-3-ethylpiperazin-2-one is sourced from PubChem (CID 106998920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).