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

C20H17ClN8O2 — CID 18334999

IUPACN'-[4-(2-chlorophenyl)-5-imidazol-1-ylpyrimidin-2-yl]-N-(5-nitro-2-pyridinyl)ethane-1,2-diamine
SMILESO=[N+]([O-])c1ccc(NCCNc2ncc(-n3ccnc3)c(-c3ccccc3Cl)n2)nc1
InChIInChI=1S/C20H17ClN8O2/c21-16-4-2-1-3-15(16)19-17(28-10-9-22-13-28)12-26-20(27-19)24-8-7-23-18-6-5-14(11-25-18)29(30)31/h1-6,9-13H,7-8H2,(H,23,25)(H,24,26,27)
InChIKeyMMMREWIEGVKZOB-UHFFFAOYSA-N
MW436.86 g/mol
LogP3.81
Rot. Bonds8

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

N'-[4-(2-chlorophenyl)-5-imidazol-1-ylpyrimidin-2-yl]-N-(5-nitro-2-pyridinyl)ethane-1,2-diamine (PubChem CID 18334999) has the molecular formula C20H17ClN8O2 and a molecular weight of 436.86 g/mol. Its IUPAC name is N'-[4-(2-chlorophenyl)-5-imidazol-1-ylpyrimidin-2-yl]-N-(5-nitro-2-pyridinyl)ethane-1,2-diamine.

Molecular Properties

Compound NameN'-[4-(2-chlorophenyl)-5-imidazol-1-ylpyrimidin-2-yl]-N-(5-nitro-2-pyridinyl)ethane-1,2-diamine
PubChem CID18334999
Molecular FormulaC20H17ClN8O2
Molecular Weight436.86 g/mol
Exact Mass436.12
IUPAC NameN'-[4-(2-chlorophenyl)-5-imidazol-1-ylpyrimidin-2-yl]-N-(5-nitro-2-pyridinyl)ethane-1,2-diamine
SMILESO=[N+]([O-])c1ccc(NCCNc2ncc(-n3ccnc3)c(-c3ccccc3Cl)n2)nc1
InChIInChI=1S/C20H17ClN8O2/c21-16-4-2-1-3-15(16)19-17(28-10-9-22-13-28)12-26-20(27-19)24-8-7-23-18-6-5-14(11-25-18)29(30)31/h1-6,9-13H,7-8H2,(H,23,25)(H,24,26,27)
InChIKeyMMMREWIEGVKZOB-UHFFFAOYSA-N
XLogP3.81
TPSA123.69 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.86
LogP ≤ 53.81
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'-[4-(2-chlorophenyl)-5-imidazol-1-ylpyrimidin-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'-[4-(2-chlorophenyl)-5-imidazol-1-ylpyrimidin-2-yl]-N-(5-nitro-2-pyridinyl)ethane-1,2-diamine?
The IUPAC name of N'-[4-(2-chlorophenyl)-5-imidazol-1-ylpyrimidin-2-yl]-N-(5-nitro-2-pyridinyl)ethane-1,2-diamine (CID 18334999) is N'-[4-(2-chlorophenyl)-5-imidazol-1-ylpyrimidin-2-yl]-N-(5-nitro-2-pyridinyl)ethane-1,2-diamine.
What is the SMILES notation for N'-[4-(2-chlorophenyl)-5-imidazol-1-ylpyrimidin-2-yl]-N-(5-nitro-2-pyridinyl)ethane-1,2-diamine?
The canonical SMILES for N'-[4-(2-chlorophenyl)-5-imidazol-1-ylpyrimidin-2-yl]-N-(5-nitro-2-pyridinyl)ethane-1,2-diamine is O=[N+]([O-])c1ccc(NCCNc2ncc(-n3ccnc3)c(-c3ccccc3Cl)n2)nc1.
What is the InChIKey of N'-[4-(2-chlorophenyl)-5-imidazol-1-ylpyrimidin-2-yl]-N-(5-nitro-2-pyridinyl)ethane-1,2-diamine?
The InChIKey is MMMREWIEGVKZOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17ClN8O2/c21-16-4-2-1-3-15(16)19-17(28-10-9-22-13-28)12-26-20(27-19)24-8-7-23-18-6-5-14(11-25-18)29(30)31/h1-6,9-13H,7-8H2,(H,23,25)(H,24,26,27).
What are the key properties of N'-[4-(2-chlorophenyl)-5-imidazol-1-ylpyrimidin-2-yl]-N-(5-nitro-2-pyridinyl)ethane-1,2-diamine?
N'-[4-(2-chlorophenyl)-5-imidazol-1-ylpyrimidin-2-yl]-N-(5-nitro-2-pyridinyl)ethane-1,2-diamine has a molecular weight of 436.86 g/mol, XLogP of 3.81, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[4-(2-chlorophenyl)-5-imidazol-1-ylpyrimidin-2-yl]-N-(5-nitro-2-pyridinyl)ethane-1,2-diamine is sourced from PubChem (CID 18334999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).