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

C9H13BrN4O — CID 136957366

IUPAC5-bromo-4-(4-methylpiperazin-1-yl)-1H-pyrimidin-6-one
SMILESCN1CCN(c2nc[nH]c(=O)c2Br)CC1
InChIInChI=1S/C9H13BrN4O/c1-13-2-4-14(5-3-13)8-7(10)9(15)12-6-11-8/h6H,2-5H2,1H3,(H,11,12,15)
InChIKeyMDLMJCPLMISYTM-UHFFFAOYSA-N
MW273.13 g/mol
LogP0.28
Rot. Bonds1

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

5-bromo-4-(4-methylpiperazin-1-yl)-1H-pyrimidin-6-one (PubChem CID 136957366) has the molecular formula C9H13BrN4O and a molecular weight of 273.13 g/mol. Its IUPAC name is 5-bromo-4-(4-methylpiperazin-1-yl)-1H-pyrimidin-6-one.

Molecular Properties

Compound Name5-bromo-4-(4-methylpiperazin-1-yl)-1H-pyrimidin-6-one
PubChem CID136957366
Molecular FormulaC9H13BrN4O
Molecular Weight273.13 g/mol
Exact Mass272.03
IUPAC Name5-bromo-4-(4-methylpiperazin-1-yl)-1H-pyrimidin-6-one
SMILESCN1CCN(c2nc[nH]c(=O)c2Br)CC1
InChIInChI=1S/C9H13BrN4O/c1-13-2-4-14(5-3-13)8-7(10)9(15)12-6-11-8/h6H,2-5H2,1H3,(H,11,12,15)
InChIKeyMDLMJCPLMISYTM-UHFFFAOYSA-N
XLogP0.28
TPSA52.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.13
LogP ≤ 50.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-4-(4-methylpiperazin-1-yl)-1H-pyrimidin-6-one?
The IUPAC name of 5-bromo-4-(4-methylpiperazin-1-yl)-1H-pyrimidin-6-one (CID 136957366) is 5-bromo-4-(4-methylpiperazin-1-yl)-1H-pyrimidin-6-one.
What is the SMILES notation for 5-bromo-4-(4-methylpiperazin-1-yl)-1H-pyrimidin-6-one?
The canonical SMILES for 5-bromo-4-(4-methylpiperazin-1-yl)-1H-pyrimidin-6-one is CN1CCN(c2nc[nH]c(=O)c2Br)CC1.
What is the InChIKey of 5-bromo-4-(4-methylpiperazin-1-yl)-1H-pyrimidin-6-one?
The InChIKey is MDLMJCPLMISYTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13BrN4O/c1-13-2-4-14(5-3-13)8-7(10)9(15)12-6-11-8/h6H,2-5H2,1H3,(H,11,12,15).
What are the key properties of 5-bromo-4-(4-methylpiperazin-1-yl)-1H-pyrimidin-6-one?
5-bromo-4-(4-methylpiperazin-1-yl)-1H-pyrimidin-6-one has a molecular weight of 273.13 g/mol, XLogP of 0.28, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-4-(4-methylpiperazin-1-yl)-1H-pyrimidin-6-one is sourced from PubChem (CID 136957366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).