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

C9H13N5O3 — CID 135817333

IUPAC4-(4-methylpiperazin-1-yl)-5-nitro-1H-pyrimidin-6-one
SMILESCN1CCN(c2nc[nH]c(=O)c2[N+](=O)[O-])CC1
InChIInChI=1S/C9H13N5O3/c1-12-2-4-13(5-3-12)8-7(14(16)17)9(15)11-6-10-8/h6H,2-5H2,1H3,(H,10,11,15)
InChIKeyJJALPLPYKAAUIY-UHFFFAOYSA-N
MW239.23 g/mol
LogP-0.57
Rot. Bonds2

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

4-(4-methylpiperazin-1-yl)-5-nitro-1H-pyrimidin-6-one (PubChem CID 135817333) has the molecular formula C9H13N5O3 and a molecular weight of 239.23 g/mol. Its IUPAC name is 4-(4-methylpiperazin-1-yl)-5-nitro-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-(4-methylpiperazin-1-yl)-5-nitro-1H-pyrimidin-6-one
PubChem CID135817333
Molecular FormulaC9H13N5O3
Molecular Weight239.23 g/mol
Exact Mass239.10
IUPAC Name4-(4-methylpiperazin-1-yl)-5-nitro-1H-pyrimidin-6-one
SMILESCN1CCN(c2nc[nH]c(=O)c2[N+](=O)[O-])CC1
InChIInChI=1S/C9H13N5O3/c1-12-2-4-13(5-3-12)8-7(14(16)17)9(15)11-6-10-8/h6H,2-5H2,1H3,(H,10,11,15)
InChIKeyJJALPLPYKAAUIY-UHFFFAOYSA-N
XLogP-0.57
TPSA95.37 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.23
LogP ≤ 5-0.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 4-(4-methylpiperazin-1-yl)-5-nitro-1H-pyrimidin-6-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-(4-methylpiperazin-1-yl)-5-nitro-1H-pyrimidin-6-one?
The IUPAC name of 4-(4-methylpiperazin-1-yl)-5-nitro-1H-pyrimidin-6-one (CID 135817333) is 4-(4-methylpiperazin-1-yl)-5-nitro-1H-pyrimidin-6-one.
What is the SMILES notation for 4-(4-methylpiperazin-1-yl)-5-nitro-1H-pyrimidin-6-one?
The canonical SMILES for 4-(4-methylpiperazin-1-yl)-5-nitro-1H-pyrimidin-6-one is CN1CCN(c2nc[nH]c(=O)c2[N+](=O)[O-])CC1.
What is the InChIKey of 4-(4-methylpiperazin-1-yl)-5-nitro-1H-pyrimidin-6-one?
The InChIKey is JJALPLPYKAAUIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13N5O3/c1-12-2-4-13(5-3-12)8-7(14(16)17)9(15)11-6-10-8/h6H,2-5H2,1H3,(H,10,11,15).
What are the key properties of 4-(4-methylpiperazin-1-yl)-5-nitro-1H-pyrimidin-6-one?
4-(4-methylpiperazin-1-yl)-5-nitro-1H-pyrimidin-6-one has a molecular weight of 239.23 g/mol, XLogP of -0.57, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-methylpiperazin-1-yl)-5-nitro-1H-pyrimidin-6-one is sourced from PubChem (CID 135817333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).