N'-[5-imidazol-1-yl-4-(4-methylphenyl)pyrimidin-2-yl]-N-(5-nitro-2-pyridinyl)ethane-1,2-diamine

C21H20N8O2 — CID 18335009

IUPACN'-[5-imidazol-1-yl-4-(4-methylphenyl)pyrimidin-2-yl]-N-(5-nitro-2-pyridinyl)ethane-1,2-diamine
SMILESCc1ccc(-c2nc(NCCNc3ccc([N+](=O)[O-])cn3)ncc2-n2ccnc2)cc1
InChIInChI=1S/C21H20N8O2/c1-15-2-4-16(5-3-15)20-18(28-11-10-22-14-28)13-26-21(27-20)24-9-8-23-19-7-6-17(12-25-19)29(30)31/h2-7,10-14H,8-9H2,1H3,(H,23,25)(H,24,26,27)
InChIKeyKDDDDZPBACPPDK-UHFFFAOYSA-N
MW416.45 g/mol
LogP3.46
Rot. Bonds8

About N'-[5-imidazol-1-yl-4-(4-methylphenyl)pyrimidin-2-yl]-N-(5-nitro-2-pyridinyl)ethane-1,2-diamine

N'-[5-imidazol-1-yl-4-(4-methylphenyl)pyrimidin-2-yl]-N-(5-nitro-2-pyridinyl)ethane-1,2-diamine (PubChem CID 18335009) has the molecular formula C21H20N8O2 and a molecular weight of 416.45 g/mol. Its IUPAC name is N'-[5-imidazol-1-yl-4-(4-methylphenyl)pyrimidin-2-yl]-N-(5-nitro-2-pyridinyl)ethane-1,2-diamine.

Molecular Properties

Compound NameN'-[5-imidazol-1-yl-4-(4-methylphenyl)pyrimidin-2-yl]-N-(5-nitro-2-pyridinyl)ethane-1,2-diamine
PubChem CID18335009
Molecular FormulaC21H20N8O2
Molecular Weight416.45 g/mol
Exact Mass416.17
IUPAC NameN'-[5-imidazol-1-yl-4-(4-methylphenyl)pyrimidin-2-yl]-N-(5-nitro-2-pyridinyl)ethane-1,2-diamine
SMILESCc1ccc(-c2nc(NCCNc3ccc([N+](=O)[O-])cn3)ncc2-n2ccnc2)cc1
InChIInChI=1S/C21H20N8O2/c1-15-2-4-16(5-3-15)20-18(28-11-10-22-14-28)13-26-21(27-20)24-9-8-23-19-7-6-17(12-25-19)29(30)31/h2-7,10-14H,8-9H2,1H3,(H,23,25)(H,24,26,27)
InChIKeyKDDDDZPBACPPDK-UHFFFAOYSA-N
XLogP3.46
TPSA123.69 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.45
LogP ≤ 53.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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'-[5-imidazol-1-yl-4-(4-methylphenyl)pyrimidin-2-yl]-N-(5-nitro-2-pyridinyl)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'-[5-imidazol-1-yl-4-(4-methylphenyl)pyrimidin-2-yl]-N-(5-nitro-2-pyridinyl)ethane-1,2-diamine?
The IUPAC name of N'-[5-imidazol-1-yl-4-(4-methylphenyl)pyrimidin-2-yl]-N-(5-nitro-2-pyridinyl)ethane-1,2-diamine (CID 18335009) is N'-[5-imidazol-1-yl-4-(4-methylphenyl)pyrimidin-2-yl]-N-(5-nitro-2-pyridinyl)ethane-1,2-diamine.
What is the SMILES notation for N'-[5-imidazol-1-yl-4-(4-methylphenyl)pyrimidin-2-yl]-N-(5-nitro-2-pyridinyl)ethane-1,2-diamine?
The canonical SMILES for N'-[5-imidazol-1-yl-4-(4-methylphenyl)pyrimidin-2-yl]-N-(5-nitro-2-pyridinyl)ethane-1,2-diamine is Cc1ccc(-c2nc(NCCNc3ccc([N+](=O)[O-])cn3)ncc2-n2ccnc2)cc1.
What is the InChIKey of N'-[5-imidazol-1-yl-4-(4-methylphenyl)pyrimidin-2-yl]-N-(5-nitro-2-pyridinyl)ethane-1,2-diamine?
The InChIKey is KDDDDZPBACPPDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N8O2/c1-15-2-4-16(5-3-15)20-18(28-11-10-22-14-28)13-26-21(27-20)24-9-8-23-19-7-6-17(12-25-19)29(30)31/h2-7,10-14H,8-9H2,1H3,(H,23,25)(H,24,26,27).
What are the key properties of N'-[5-imidazol-1-yl-4-(4-methylphenyl)pyrimidin-2-yl]-N-(5-nitro-2-pyridinyl)ethane-1,2-diamine?
N'-[5-imidazol-1-yl-4-(4-methylphenyl)pyrimidin-2-yl]-N-(5-nitro-2-pyridinyl)ethane-1,2-diamine has a molecular weight of 416.45 g/mol, XLogP of 3.46, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[5-imidazol-1-yl-4-(4-methylphenyl)pyrimidin-2-yl]-N-(5-nitro-2-pyridinyl)ethane-1,2-diamine is sourced from PubChem (CID 18335009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).