2-N-[1-(4-methylpiperazin-1-yl)propan-2-yl]-5-nitropyrimidine-2,4-diamine

C12H21N7O2 — CID 133293077

IUPAC2-N-[1-(4-methylpiperazin-1-yl)propan-2-yl]-5-nitropyrimidine-2,4-diamine
SMILESCC(CN1CCN(C)CC1)Nc1ncc([N+](=O)[O-])c(N)n1
InChIInChI=1S/C12H21N7O2/c1-9(8-18-5-3-17(2)4-6-18)15-12-14-7-10(19(20)21)11(13)16-12/h7,9H,3-6,8H2,1-2H3,(H3,13,14,15,16)
InChIKeyVJPFDCXPUMEERJ-UHFFFAOYSA-N
MW295.35 g/mol
LogP0.01
Rot. Bonds5

About 2-N-[1-(4-methylpiperazin-1-yl)propan-2-yl]-5-nitropyrimidine-2,4-diamine

2-N-[1-(4-methylpiperazin-1-yl)propan-2-yl]-5-nitropyrimidine-2,4-diamine (PubChem CID 133293077) has the molecular formula C12H21N7O2 and a molecular weight of 295.35 g/mol. Its IUPAC name is 2-N-[1-(4-methylpiperazin-1-yl)propan-2-yl]-5-nitropyrimidine-2,4-diamine.

Molecular Properties

Compound Name2-N-[1-(4-methylpiperazin-1-yl)propan-2-yl]-5-nitropyrimidine-2,4-diamine
PubChem CID133293077
Molecular FormulaC12H21N7O2
Molecular Weight295.35 g/mol
Exact Mass295.18
IUPAC Name2-N-[1-(4-methylpiperazin-1-yl)propan-2-yl]-5-nitropyrimidine-2,4-diamine
SMILESCC(CN1CCN(C)CC1)Nc1ncc([N+](=O)[O-])c(N)n1
InChIInChI=1S/C12H21N7O2/c1-9(8-18-5-3-17(2)4-6-18)15-12-14-7-10(19(20)21)11(13)16-12/h7,9H,3-6,8H2,1-2H3,(H3,13,14,15,16)
InChIKeyVJPFDCXPUMEERJ-UHFFFAOYSA-N
XLogP0.01
TPSA113.45 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.35
LogP ≤ 50.01
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'}

Analyze 2-N-[1-(4-methylpiperazin-1-yl)propan-2-yl]-5-nitropyrimidine-2,4-diamine 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 2-N-[1-(4-methylpiperazin-1-yl)propan-2-yl]-5-nitropyrimidine-2,4-diamine?
The IUPAC name of 2-N-[1-(4-methylpiperazin-1-yl)propan-2-yl]-5-nitropyrimidine-2,4-diamine (CID 133293077) is 2-N-[1-(4-methylpiperazin-1-yl)propan-2-yl]-5-nitropyrimidine-2,4-diamine.
What is the SMILES notation for 2-N-[1-(4-methylpiperazin-1-yl)propan-2-yl]-5-nitropyrimidine-2,4-diamine?
The canonical SMILES for 2-N-[1-(4-methylpiperazin-1-yl)propan-2-yl]-5-nitropyrimidine-2,4-diamine is CC(CN1CCN(C)CC1)Nc1ncc([N+](=O)[O-])c(N)n1.
What is the InChIKey of 2-N-[1-(4-methylpiperazin-1-yl)propan-2-yl]-5-nitropyrimidine-2,4-diamine?
The InChIKey is VJPFDCXPUMEERJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N7O2/c1-9(8-18-5-3-17(2)4-6-18)15-12-14-7-10(19(20)21)11(13)16-12/h7,9H,3-6,8H2,1-2H3,(H3,13,14,15,16).
What are the key properties of 2-N-[1-(4-methylpiperazin-1-yl)propan-2-yl]-5-nitropyrimidine-2,4-diamine?
2-N-[1-(4-methylpiperazin-1-yl)propan-2-yl]-5-nitropyrimidine-2,4-diamine has a molecular weight of 295.35 g/mol, XLogP of 0.01, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-[1-(4-methylpiperazin-1-yl)propan-2-yl]-5-nitropyrimidine-2,4-diamine is sourced from PubChem (CID 133293077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).