6-(4-methylpiperazin-1-yl)-2-N-(2-methylpropyl)-5-nitropyrimidine-2,4-diamine

C13H23N7O2 — CID 3804247

IUPAC6-(4-methylpiperazin-1-yl)-2-N-(2-methylpropyl)-5-nitropyrimidine-2,4-diamine
SMILESCC(C)CNc1nc(N)c([N+](=O)[O-])c(N2CCN(C)CC2)n1
InChIInChI=1S/C13H23N7O2/c1-9(2)8-15-13-16-11(14)10(20(21)22)12(17-13)19-6-4-18(3)5-7-19/h9H,4-8H2,1-3H3,(H3,14,15,16,17)
InChIKeyPZKPCEZXBUQFBF-UHFFFAOYSA-N
MW309.37 g/mol
LogP0.79
Rot. Bonds5

About 6-(4-methylpiperazin-1-yl)-2-N-(2-methylpropyl)-5-nitropyrimidine-2,4-diamine

6-(4-methylpiperazin-1-yl)-2-N-(2-methylpropyl)-5-nitropyrimidine-2,4-diamine (PubChem CID 3804247) has the molecular formula C13H23N7O2 and a molecular weight of 309.37 g/mol. Its IUPAC name is 6-(4-methylpiperazin-1-yl)-2-N-(2-methylpropyl)-5-nitropyrimidine-2,4-diamine.

Molecular Properties

Compound Name6-(4-methylpiperazin-1-yl)-2-N-(2-methylpropyl)-5-nitropyrimidine-2,4-diamine
PubChem CID3804247
Molecular FormulaC13H23N7O2
Molecular Weight309.37 g/mol
Exact Mass309.19
IUPAC Name6-(4-methylpiperazin-1-yl)-2-N-(2-methylpropyl)-5-nitropyrimidine-2,4-diamine
SMILESCC(C)CNc1nc(N)c([N+](=O)[O-])c(N2CCN(C)CC2)n1
InChIInChI=1S/C13H23N7O2/c1-9(2)8-15-13-16-11(14)10(20(21)22)12(17-13)19-6-4-18(3)5-7-19/h9H,4-8H2,1-3H3,(H3,14,15,16,17)
InChIKeyPZKPCEZXBUQFBF-UHFFFAOYSA-N
XLogP0.79
TPSA113.45 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.37
LogP ≤ 50.79
H-Bond Donors ≤ 52
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 6-(4-methylpiperazin-1-yl)-2-N-(2-methylpropyl)-5-nitropyrimidine-2,4-diamine?
The IUPAC name of 6-(4-methylpiperazin-1-yl)-2-N-(2-methylpropyl)-5-nitropyrimidine-2,4-diamine (CID 3804247) is 6-(4-methylpiperazin-1-yl)-2-N-(2-methylpropyl)-5-nitropyrimidine-2,4-diamine.
What is the SMILES notation for 6-(4-methylpiperazin-1-yl)-2-N-(2-methylpropyl)-5-nitropyrimidine-2,4-diamine?
The canonical SMILES for 6-(4-methylpiperazin-1-yl)-2-N-(2-methylpropyl)-5-nitropyrimidine-2,4-diamine is CC(C)CNc1nc(N)c([N+](=O)[O-])c(N2CCN(C)CC2)n1.
What is the InChIKey of 6-(4-methylpiperazin-1-yl)-2-N-(2-methylpropyl)-5-nitropyrimidine-2,4-diamine?
The InChIKey is PZKPCEZXBUQFBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23N7O2/c1-9(2)8-15-13-16-11(14)10(20(21)22)12(17-13)19-6-4-18(3)5-7-19/h9H,4-8H2,1-3H3,(H3,14,15,16,17).
What are the key properties of 6-(4-methylpiperazin-1-yl)-2-N-(2-methylpropyl)-5-nitropyrimidine-2,4-diamine?
6-(4-methylpiperazin-1-yl)-2-N-(2-methylpropyl)-5-nitropyrimidine-2,4-diamine has a molecular weight of 309.37 g/mol, XLogP of 0.79, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-methylpiperazin-1-yl)-2-N-(2-methylpropyl)-5-nitropyrimidine-2,4-diamine is sourced from PubChem (CID 3804247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).