4-N-benzyl-2-(4-benzylpiperazin-1-yl)-5-nitropyrimidine-4,6-diamine

C22H25N7O2 — CID 3918180

IUPAC4-N-benzyl-2-(4-benzylpiperazin-1-yl)-5-nitropyrimidine-4,6-diamine
SMILESNc1nc(N2CCN(Cc3ccccc3)CC2)nc(NCc2ccccc2)c1[N+](=O)[O-]
InChIInChI=1S/C22H25N7O2/c23-20-19(29(30)31)21(24-15-17-7-3-1-4-8-17)26-22(25-20)28-13-11-27(12-14-28)16-18-9-5-2-6-10-18/h1-10H,11-16H2,(H3,23,24,25,26)
InChIKeyHNTRQZZBIZSRRP-UHFFFAOYSA-N
MW419.49 g/mol
LogP2.90
Rot. Bonds7

About 4-N-benzyl-2-(4-benzylpiperazin-1-yl)-5-nitropyrimidine-4,6-diamine

4-N-benzyl-2-(4-benzylpiperazin-1-yl)-5-nitropyrimidine-4,6-diamine (PubChem CID 3918180) has the molecular formula C22H25N7O2 and a molecular weight of 419.49 g/mol. Its IUPAC name is 4-N-benzyl-2-(4-benzylpiperazin-1-yl)-5-nitropyrimidine-4,6-diamine.

Molecular Properties

Compound Name4-N-benzyl-2-(4-benzylpiperazin-1-yl)-5-nitropyrimidine-4,6-diamine
PubChem CID3918180
Molecular FormulaC22H25N7O2
Molecular Weight419.49 g/mol
Exact Mass419.21
IUPAC Name4-N-benzyl-2-(4-benzylpiperazin-1-yl)-5-nitropyrimidine-4,6-diamine
SMILESNc1nc(N2CCN(Cc3ccccc3)CC2)nc(NCc2ccccc2)c1[N+](=O)[O-]
InChIInChI=1S/C22H25N7O2/c23-20-19(29(30)31)21(24-15-17-7-3-1-4-8-17)26-22(25-20)28-13-11-27(12-14-28)16-18-9-5-2-6-10-18/h1-10H,11-16H2,(H3,23,24,25,26)
InChIKeyHNTRQZZBIZSRRP-UHFFFAOYSA-N
XLogP2.90
TPSA113.45 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.49
LogP ≤ 52.90
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 4-N-benzyl-2-(4-benzylpiperazin-1-yl)-5-nitropyrimidine-4,6-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 4-N-benzyl-2-(4-benzylpiperazin-1-yl)-5-nitropyrimidine-4,6-diamine?
The IUPAC name of 4-N-benzyl-2-(4-benzylpiperazin-1-yl)-5-nitropyrimidine-4,6-diamine (CID 3918180) is 4-N-benzyl-2-(4-benzylpiperazin-1-yl)-5-nitropyrimidine-4,6-diamine.
What is the SMILES notation for 4-N-benzyl-2-(4-benzylpiperazin-1-yl)-5-nitropyrimidine-4,6-diamine?
The canonical SMILES for 4-N-benzyl-2-(4-benzylpiperazin-1-yl)-5-nitropyrimidine-4,6-diamine is Nc1nc(N2CCN(Cc3ccccc3)CC2)nc(NCc2ccccc2)c1[N+](=O)[O-].
What is the InChIKey of 4-N-benzyl-2-(4-benzylpiperazin-1-yl)-5-nitropyrimidine-4,6-diamine?
The InChIKey is HNTRQZZBIZSRRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N7O2/c23-20-19(29(30)31)21(24-15-17-7-3-1-4-8-17)26-22(25-20)28-13-11-27(12-14-28)16-18-9-5-2-6-10-18/h1-10H,11-16H2,(H3,23,24,25,26).
What are the key properties of 4-N-benzyl-2-(4-benzylpiperazin-1-yl)-5-nitropyrimidine-4,6-diamine?
4-N-benzyl-2-(4-benzylpiperazin-1-yl)-5-nitropyrimidine-4,6-diamine has a molecular weight of 419.49 g/mol, XLogP of 2.90, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-benzyl-2-(4-benzylpiperazin-1-yl)-5-nitropyrimidine-4,6-diamine is sourced from PubChem (CID 3918180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).