2-(4-methylpiperazin-1-yl)-6-(4-methylpiperidin-1-yl)-5-nitropyrimidin-4-amine

C15H25N7O2 — CID 3398602

IUPAC2-(4-methylpiperazin-1-yl)-6-(4-methylpiperidin-1-yl)-5-nitropyrimidin-4-amine
SMILESCC1CCN(c2nc(N3CCN(C)CC3)nc(N)c2[N+](=O)[O-])CC1
InChIInChI=1S/C15H25N7O2/c1-11-3-5-20(6-4-11)14-12(22(23)24)13(16)17-15(18-14)21-9-7-19(2)8-10-21/h11H,3-10H2,1-2H3,(H2,16,17,18)
InChIKeySOMKFQSYRDKSDF-UHFFFAOYSA-N
MW335.41 g/mol
LogP0.96
Rot. Bonds3

About 2-(4-methylpiperazin-1-yl)-6-(4-methylpiperidin-1-yl)-5-nitropyrimidin-4-amine

2-(4-methylpiperazin-1-yl)-6-(4-methylpiperidin-1-yl)-5-nitropyrimidin-4-amine (PubChem CID 3398602) has the molecular formula C15H25N7O2 and a molecular weight of 335.41 g/mol. Its IUPAC name is 2-(4-methylpiperazin-1-yl)-6-(4-methylpiperidin-1-yl)-5-nitropyrimidin-4-amine.

Molecular Properties

Compound Name2-(4-methylpiperazin-1-yl)-6-(4-methylpiperidin-1-yl)-5-nitropyrimidin-4-amine
PubChem CID3398602
Molecular FormulaC15H25N7O2
Molecular Weight335.41 g/mol
Exact Mass335.21
IUPAC Name2-(4-methylpiperazin-1-yl)-6-(4-methylpiperidin-1-yl)-5-nitropyrimidin-4-amine
SMILESCC1CCN(c2nc(N3CCN(C)CC3)nc(N)c2[N+](=O)[O-])CC1
InChIInChI=1S/C15H25N7O2/c1-11-3-5-20(6-4-11)14-12(22(23)24)13(16)17-15(18-14)21-9-7-19(2)8-10-21/h11H,3-10H2,1-2H3,(H2,16,17,18)
InChIKeySOMKFQSYRDKSDF-UHFFFAOYSA-N
XLogP0.96
TPSA104.66 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.41
LogP ≤ 50.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(4-methylpiperazin-1-yl)-6-(4-methylpiperidin-1-yl)-5-nitropyrimidin-4-amine?
The IUPAC name of 2-(4-methylpiperazin-1-yl)-6-(4-methylpiperidin-1-yl)-5-nitropyrimidin-4-amine (CID 3398602) is 2-(4-methylpiperazin-1-yl)-6-(4-methylpiperidin-1-yl)-5-nitropyrimidin-4-amine.
What is the SMILES notation for 2-(4-methylpiperazin-1-yl)-6-(4-methylpiperidin-1-yl)-5-nitropyrimidin-4-amine?
The canonical SMILES for 2-(4-methylpiperazin-1-yl)-6-(4-methylpiperidin-1-yl)-5-nitropyrimidin-4-amine is CC1CCN(c2nc(N3CCN(C)CC3)nc(N)c2[N+](=O)[O-])CC1.
What is the InChIKey of 2-(4-methylpiperazin-1-yl)-6-(4-methylpiperidin-1-yl)-5-nitropyrimidin-4-amine?
The InChIKey is SOMKFQSYRDKSDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25N7O2/c1-11-3-5-20(6-4-11)14-12(22(23)24)13(16)17-15(18-14)21-9-7-19(2)8-10-21/h11H,3-10H2,1-2H3,(H2,16,17,18).
What are the key properties of 2-(4-methylpiperazin-1-yl)-6-(4-methylpiperidin-1-yl)-5-nitropyrimidin-4-amine?
2-(4-methylpiperazin-1-yl)-6-(4-methylpiperidin-1-yl)-5-nitropyrimidin-4-amine has a molecular weight of 335.41 g/mol, XLogP of 0.96, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methylpiperazin-1-yl)-6-(4-methylpiperidin-1-yl)-5-nitropyrimidin-4-amine is sourced from PubChem (CID 3398602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).