4-(4-acetylpiperazin-1-yl)-5-bromo-1H-pyrimidin-6-one

C10H13BrN4O2 — CID 136957348

IUPAC4-(4-acetylpiperazin-1-yl)-5-bromo-1H-pyrimidin-6-one
SMILESCC(=O)N1CCN(c2nc[nH]c(=O)c2Br)CC1
InChIInChI=1S/C10H13BrN4O2/c1-7(16)14-2-4-15(5-3-14)9-8(11)10(17)13-6-12-9/h6H,2-5H2,1H3,(H,12,13,17)
InChIKeyNZBCTSVCBMVTKZ-UHFFFAOYSA-N
MW301.14 g/mol
LogP0.20
Rot. Bonds1

About 4-(4-acetylpiperazin-1-yl)-5-bromo-1H-pyrimidin-6-one

4-(4-acetylpiperazin-1-yl)-5-bromo-1H-pyrimidin-6-one (PubChem CID 136957348) has the molecular formula C10H13BrN4O2 and a molecular weight of 301.14 g/mol. Its IUPAC name is 4-(4-acetylpiperazin-1-yl)-5-bromo-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-(4-acetylpiperazin-1-yl)-5-bromo-1H-pyrimidin-6-one
PubChem CID136957348
Molecular FormulaC10H13BrN4O2
Molecular Weight301.14 g/mol
Exact Mass300.02
IUPAC Name4-(4-acetylpiperazin-1-yl)-5-bromo-1H-pyrimidin-6-one
SMILESCC(=O)N1CCN(c2nc[nH]c(=O)c2Br)CC1
InChIInChI=1S/C10H13BrN4O2/c1-7(16)14-2-4-15(5-3-14)9-8(11)10(17)13-6-12-9/h6H,2-5H2,1H3,(H,12,13,17)
InChIKeyNZBCTSVCBMVTKZ-UHFFFAOYSA-N
XLogP0.20
TPSA69.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.14
LogP ≤ 50.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(4-acetylpiperazin-1-yl)-5-bromo-1H-pyrimidin-6-one?
The IUPAC name of 4-(4-acetylpiperazin-1-yl)-5-bromo-1H-pyrimidin-6-one (CID 136957348) is 4-(4-acetylpiperazin-1-yl)-5-bromo-1H-pyrimidin-6-one.
What is the SMILES notation for 4-(4-acetylpiperazin-1-yl)-5-bromo-1H-pyrimidin-6-one?
The canonical SMILES for 4-(4-acetylpiperazin-1-yl)-5-bromo-1H-pyrimidin-6-one is CC(=O)N1CCN(c2nc[nH]c(=O)c2Br)CC1.
What is the InChIKey of 4-(4-acetylpiperazin-1-yl)-5-bromo-1H-pyrimidin-6-one?
The InChIKey is NZBCTSVCBMVTKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13BrN4O2/c1-7(16)14-2-4-15(5-3-14)9-8(11)10(17)13-6-12-9/h6H,2-5H2,1H3,(H,12,13,17).
What are the key properties of 4-(4-acetylpiperazin-1-yl)-5-bromo-1H-pyrimidin-6-one?
4-(4-acetylpiperazin-1-yl)-5-bromo-1H-pyrimidin-6-one has a molecular weight of 301.14 g/mol, XLogP of 0.20, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-acetylpiperazin-1-yl)-5-bromo-1H-pyrimidin-6-one is sourced from PubChem (CID 136957348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).