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

C22H22N8O2 — CID 18335001

IUPACN'-[4-(4-ethylphenyl)-5-imidazol-1-ylpyrimidin-2-yl]-N-(5-nitro-2-pyridinyl)ethane-1,2-diamine
SMILESCCc1ccc(-c2nc(NCCNc3ccc([N+](=O)[O-])cn3)ncc2-n2ccnc2)cc1
InChIInChI=1S/C22H22N8O2/c1-2-16-3-5-17(6-4-16)21-19(29-12-11-23-15-29)14-27-22(28-21)25-10-9-24-20-8-7-18(13-26-20)30(31)32/h3-8,11-15H,2,9-10H2,1H3,(H,24,26)(H,25,27,28)
InChIKeyWXHAEAJNEQWCQF-UHFFFAOYSA-N
MW430.47 g/mol
LogP3.72
Rot. Bonds9

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

N'-[4-(4-ethylphenyl)-5-imidazol-1-ylpyrimidin-2-yl]-N-(5-nitro-2-pyridinyl)ethane-1,2-diamine (PubChem CID 18335001) has the molecular formula C22H22N8O2 and a molecular weight of 430.47 g/mol. Its IUPAC name is N'-[4-(4-ethylphenyl)-5-imidazol-1-ylpyrimidin-2-yl]-N-(5-nitro-2-pyridinyl)ethane-1,2-diamine.

Molecular Properties

Compound NameN'-[4-(4-ethylphenyl)-5-imidazol-1-ylpyrimidin-2-yl]-N-(5-nitro-2-pyridinyl)ethane-1,2-diamine
PubChem CID18335001
Molecular FormulaC22H22N8O2
Molecular Weight430.47 g/mol
Exact Mass430.19
IUPAC NameN'-[4-(4-ethylphenyl)-5-imidazol-1-ylpyrimidin-2-yl]-N-(5-nitro-2-pyridinyl)ethane-1,2-diamine
SMILESCCc1ccc(-c2nc(NCCNc3ccc([N+](=O)[O-])cn3)ncc2-n2ccnc2)cc1
InChIInChI=1S/C22H22N8O2/c1-2-16-3-5-17(6-4-16)21-19(29-12-11-23-15-29)14-27-22(28-21)25-10-9-24-20-8-7-18(13-26-20)30(31)32/h3-8,11-15H,2,9-10H2,1H3,(H,24,26)(H,25,27,28)
InChIKeyWXHAEAJNEQWCQF-UHFFFAOYSA-N
XLogP3.72
TPSA123.69 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.47
LogP ≤ 53.72
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'}

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Frequently Asked Questions

What is the IUPAC name of N'-[4-(4-ethylphenyl)-5-imidazol-1-ylpyrimidin-2-yl]-N-(5-nitro-2-pyridinyl)ethane-1,2-diamine?
The IUPAC name of N'-[4-(4-ethylphenyl)-5-imidazol-1-ylpyrimidin-2-yl]-N-(5-nitro-2-pyridinyl)ethane-1,2-diamine (CID 18335001) is N'-[4-(4-ethylphenyl)-5-imidazol-1-ylpyrimidin-2-yl]-N-(5-nitro-2-pyridinyl)ethane-1,2-diamine.
What is the SMILES notation for N'-[4-(4-ethylphenyl)-5-imidazol-1-ylpyrimidin-2-yl]-N-(5-nitro-2-pyridinyl)ethane-1,2-diamine?
The canonical SMILES for N'-[4-(4-ethylphenyl)-5-imidazol-1-ylpyrimidin-2-yl]-N-(5-nitro-2-pyridinyl)ethane-1,2-diamine is CCc1ccc(-c2nc(NCCNc3ccc([N+](=O)[O-])cn3)ncc2-n2ccnc2)cc1.
What is the InChIKey of N'-[4-(4-ethylphenyl)-5-imidazol-1-ylpyrimidin-2-yl]-N-(5-nitro-2-pyridinyl)ethane-1,2-diamine?
The InChIKey is WXHAEAJNEQWCQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N8O2/c1-2-16-3-5-17(6-4-16)21-19(29-12-11-23-15-29)14-27-22(28-21)25-10-9-24-20-8-7-18(13-26-20)30(31)32/h3-8,11-15H,2,9-10H2,1H3,(H,24,26)(H,25,27,28).
What are the key properties of N'-[4-(4-ethylphenyl)-5-imidazol-1-ylpyrimidin-2-yl]-N-(5-nitro-2-pyridinyl)ethane-1,2-diamine?
N'-[4-(4-ethylphenyl)-5-imidazol-1-ylpyrimidin-2-yl]-N-(5-nitro-2-pyridinyl)ethane-1,2-diamine has a molecular weight of 430.47 g/mol, XLogP of 3.72, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[4-(4-ethylphenyl)-5-imidazol-1-ylpyrimidin-2-yl]-N-(5-nitro-2-pyridinyl)ethane-1,2-diamine is sourced from PubChem (CID 18335001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).