6-N-(1-imidazol-1-ylpropyl)-2-N-(1H-indazol-6-yl)-3-nitropyridine-2,6-diamine

C18H18N8O2 — CID 67995536

IUPAC6-N-(1-imidazol-1-ylpropyl)-2-N-(1H-indazol-6-yl)-3-nitropyridine-2,6-diamine
SMILESCCC(Nc1ccc([N+](=O)[O-])c(Nc2ccc3cn[nH]c3c2)n1)n1ccnc1
InChIInChI=1S/C18H18N8O2/c1-2-17(25-8-7-19-11-25)22-16-6-5-15(26(27)28)18(23-16)21-13-4-3-12-10-20-24-14(12)9-13/h3-11,17H,2H2,1H3,(H,20,24)(H2,21,22,23)
InChIKeyHLSYWQSZYRZTJU-UHFFFAOYSA-N
MW378.40 g/mol
LogP3.83
Rot. Bonds7

About 6-N-(1-imidazol-1-ylpropyl)-2-N-(1H-indazol-6-yl)-3-nitropyridine-2,6-diamine

6-N-(1-imidazol-1-ylpropyl)-2-N-(1H-indazol-6-yl)-3-nitropyridine-2,6-diamine (PubChem CID 67995536) has the molecular formula C18H18N8O2 and a molecular weight of 378.40 g/mol. Its IUPAC name is 6-N-(1-imidazol-1-ylpropyl)-2-N-(1H-indazol-6-yl)-3-nitropyridine-2,6-diamine.

Molecular Properties

Compound Name6-N-(1-imidazol-1-ylpropyl)-2-N-(1H-indazol-6-yl)-3-nitropyridine-2,6-diamine
PubChem CID67995536
Molecular FormulaC18H18N8O2
Molecular Weight378.40 g/mol
Exact Mass378.16
IUPAC Name6-N-(1-imidazol-1-ylpropyl)-2-N-(1H-indazol-6-yl)-3-nitropyridine-2,6-diamine
SMILESCCC(Nc1ccc([N+](=O)[O-])c(Nc2ccc3cn[nH]c3c2)n1)n1ccnc1
InChIInChI=1S/C18H18N8O2/c1-2-17(25-8-7-19-11-25)22-16-6-5-15(26(27)28)18(23-16)21-13-4-3-12-10-20-24-14(12)9-13/h3-11,17H,2H2,1H3,(H,20,24)(H2,21,22,23)
InChIKeyHLSYWQSZYRZTJU-UHFFFAOYSA-N
XLogP3.83
TPSA126.59 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.40
LogP ≤ 53.83
H-Bond Donors ≤ 53
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'}

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Frequently Asked Questions

What is the IUPAC name of 6-N-(1-imidazol-1-ylpropyl)-2-N-(1H-indazol-6-yl)-3-nitropyridine-2,6-diamine?
The IUPAC name of 6-N-(1-imidazol-1-ylpropyl)-2-N-(1H-indazol-6-yl)-3-nitropyridine-2,6-diamine (CID 67995536) is 6-N-(1-imidazol-1-ylpropyl)-2-N-(1H-indazol-6-yl)-3-nitropyridine-2,6-diamine.
What is the SMILES notation for 6-N-(1-imidazol-1-ylpropyl)-2-N-(1H-indazol-6-yl)-3-nitropyridine-2,6-diamine?
The canonical SMILES for 6-N-(1-imidazol-1-ylpropyl)-2-N-(1H-indazol-6-yl)-3-nitropyridine-2,6-diamine is CCC(Nc1ccc([N+](=O)[O-])c(Nc2ccc3cn[nH]c3c2)n1)n1ccnc1.
What is the InChIKey of 6-N-(1-imidazol-1-ylpropyl)-2-N-(1H-indazol-6-yl)-3-nitropyridine-2,6-diamine?
The InChIKey is HLSYWQSZYRZTJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N8O2/c1-2-17(25-8-7-19-11-25)22-16-6-5-15(26(27)28)18(23-16)21-13-4-3-12-10-20-24-14(12)9-13/h3-11,17H,2H2,1H3,(H,20,24)(H2,21,22,23).
What are the key properties of 6-N-(1-imidazol-1-ylpropyl)-2-N-(1H-indazol-6-yl)-3-nitropyridine-2,6-diamine?
6-N-(1-imidazol-1-ylpropyl)-2-N-(1H-indazol-6-yl)-3-nitropyridine-2,6-diamine has a molecular weight of 378.40 g/mol, XLogP of 3.83, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-N-(1-imidazol-1-ylpropyl)-2-N-(1H-indazol-6-yl)-3-nitropyridine-2,6-diamine is sourced from PubChem (CID 67995536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).