N'-[2-(4-methylpiperazin-1-yl)quinazolin-4-yl]-N-(4-nitrophenyl)ethane-1,2-diamine

C21H25N7O2 — CID 2955894

IUPACN'-[2-(4-methylpiperazin-1-yl)quinazolin-4-yl]-N-(4-nitrophenyl)ethane-1,2-diamine
SMILESCN1CCN(c2nc(NCCNc3ccc([N+](=O)[O-])cc3)c3ccccc3n2)CC1
InChIInChI=1S/C21H25N7O2/c1-26-12-14-27(15-13-26)21-24-19-5-3-2-4-18(19)20(25-21)23-11-10-22-16-6-8-17(9-7-16)28(29)30/h2-9,22H,10-15H2,1H3,(H,23,24,25)
InChIKeyJVRHGEVECXBUIE-UHFFFAOYSA-N
MW407.48 g/mol
LogP2.81
Rot. Bonds7

About N'-[2-(4-methylpiperazin-1-yl)quinazolin-4-yl]-N-(4-nitrophenyl)ethane-1,2-diamine

N'-[2-(4-methylpiperazin-1-yl)quinazolin-4-yl]-N-(4-nitrophenyl)ethane-1,2-diamine (PubChem CID 2955894) has the molecular formula C21H25N7O2 and a molecular weight of 407.48 g/mol. Its IUPAC name is N'-[2-(4-methylpiperazin-1-yl)quinazolin-4-yl]-N-(4-nitrophenyl)ethane-1,2-diamine.

Molecular Properties

Compound NameN'-[2-(4-methylpiperazin-1-yl)quinazolin-4-yl]-N-(4-nitrophenyl)ethane-1,2-diamine
PubChem CID2955894
Molecular FormulaC21H25N7O2
Molecular Weight407.48 g/mol
Exact Mass407.21
IUPAC NameN'-[2-(4-methylpiperazin-1-yl)quinazolin-4-yl]-N-(4-nitrophenyl)ethane-1,2-diamine
SMILESCN1CCN(c2nc(NCCNc3ccc([N+](=O)[O-])cc3)c3ccccc3n2)CC1
InChIInChI=1S/C21H25N7O2/c1-26-12-14-27(15-13-26)21-24-19-5-3-2-4-18(19)20(25-21)23-11-10-22-16-6-8-17(9-7-16)28(29)30/h2-9,22H,10-15H2,1H3,(H,23,24,25)
InChIKeyJVRHGEVECXBUIE-UHFFFAOYSA-N
XLogP2.81
TPSA99.46 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.48
LogP ≤ 52.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze N'-[2-(4-methylpiperazin-1-yl)quinazolin-4-yl]-N-(4-nitrophenyl)ethane-1,2-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 N'-[2-(4-methylpiperazin-1-yl)quinazolin-4-yl]-N-(4-nitrophenyl)ethane-1,2-diamine?
The IUPAC name of N'-[2-(4-methylpiperazin-1-yl)quinazolin-4-yl]-N-(4-nitrophenyl)ethane-1,2-diamine (CID 2955894) is N'-[2-(4-methylpiperazin-1-yl)quinazolin-4-yl]-N-(4-nitrophenyl)ethane-1,2-diamine.
What is the SMILES notation for N'-[2-(4-methylpiperazin-1-yl)quinazolin-4-yl]-N-(4-nitrophenyl)ethane-1,2-diamine?
The canonical SMILES for N'-[2-(4-methylpiperazin-1-yl)quinazolin-4-yl]-N-(4-nitrophenyl)ethane-1,2-diamine is CN1CCN(c2nc(NCCNc3ccc([N+](=O)[O-])cc3)c3ccccc3n2)CC1.
What is the InChIKey of N'-[2-(4-methylpiperazin-1-yl)quinazolin-4-yl]-N-(4-nitrophenyl)ethane-1,2-diamine?
The InChIKey is JVRHGEVECXBUIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N7O2/c1-26-12-14-27(15-13-26)21-24-19-5-3-2-4-18(19)20(25-21)23-11-10-22-16-6-8-17(9-7-16)28(29)30/h2-9,22H,10-15H2,1H3,(H,23,24,25).
What are the key properties of N'-[2-(4-methylpiperazin-1-yl)quinazolin-4-yl]-N-(4-nitrophenyl)ethane-1,2-diamine?
N'-[2-(4-methylpiperazin-1-yl)quinazolin-4-yl]-N-(4-nitrophenyl)ethane-1,2-diamine has a molecular weight of 407.48 g/mol, XLogP of 2.81, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[2-(4-methylpiperazin-1-yl)quinazolin-4-yl]-N-(4-nitrophenyl)ethane-1,2-diamine is sourced from PubChem (CID 2955894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).