2-N-(2H-benzotriazol-5-yl)-6-N-(3-imidazol-1-ylpropyl)-3-nitropyridine-2,6-diamine

C17H17N9O2 — CID 142703260

IUPAC2-N-(2H-benzotriazol-5-yl)-6-N-(3-imidazol-1-ylpropyl)-3-nitropyridine-2,6-diamine
SMILESO=[N+]([O-])c1ccc(NCCCn2ccnc2)nc1Nc1ccc2n[nH]nc2c1
InChIInChI=1S/C17H17N9O2/c27-26(28)15-4-5-16(19-6-1-8-25-9-7-18-11-25)21-17(15)20-12-2-3-13-14(10-12)23-24-22-13/h2-5,7,9-11H,1,6,8H2,(H2,19,20,21)(H,22,23,24)
InChIKeyQRNJUWFTNSHEIL-UHFFFAOYSA-N
MW379.38 g/mol
LogP2.70
Rot. Bonds8

About 2-N-(2H-benzotriazol-5-yl)-6-N-(3-imidazol-1-ylpropyl)-3-nitropyridine-2,6-diamine

2-N-(2H-benzotriazol-5-yl)-6-N-(3-imidazol-1-ylpropyl)-3-nitropyridine-2,6-diamine (PubChem CID 142703260) has the molecular formula C17H17N9O2 and a molecular weight of 379.38 g/mol. Its IUPAC name is 2-N-(2H-benzotriazol-5-yl)-6-N-(3-imidazol-1-ylpropyl)-3-nitropyridine-2,6-diamine.

Molecular Properties

Compound Name2-N-(2H-benzotriazol-5-yl)-6-N-(3-imidazol-1-ylpropyl)-3-nitropyridine-2,6-diamine
PubChem CID142703260
Molecular FormulaC17H17N9O2
Molecular Weight379.38 g/mol
Exact Mass379.15
IUPAC Name2-N-(2H-benzotriazol-5-yl)-6-N-(3-imidazol-1-ylpropyl)-3-nitropyridine-2,6-diamine
SMILESO=[N+]([O-])c1ccc(NCCCn2ccnc2)nc1Nc1ccc2n[nH]nc2c1
InChIInChI=1S/C17H17N9O2/c27-26(28)15-4-5-16(19-6-1-8-25-9-7-18-11-25)21-17(15)20-12-2-3-13-14(10-12)23-24-22-13/h2-5,7,9-11H,1,6,8H2,(H2,19,20,21)(H,22,23,24)
InChIKeyQRNJUWFTNSHEIL-UHFFFAOYSA-N
XLogP2.70
TPSA139.48 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.38
LogP ≤ 52.70
H-Bond Donors ≤ 53
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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Related Compounds

2-N-(2H-benzotriazol-5-yl)-6-N-[(4-fluorophenyl)methyl]-3-nitropyridine-2,6-diamine
CID 170649781
2-N-(2-imidazol-1-ylethyl)-6-N-methyl-3-nitropyridine-2,6-diamine
CID 80808353
N-(2-imidazol-1-ylethyl)-6-nitroquinolin-2-amine
CID 61324302
N-(3-imidazol-1-ylpropyl)-4-methyl-5-nitropyridin-2-amine
CID 79173030
N-(3-imidazol-1-ylpropyl)-3-nitropyridin-4-amine
CID 28994217
N-(3-imidazol-1-ylpropyl)-4-iodo-2-nitroaniline
CID 60979923
N-(3-imidazol-1-ylpropyl)-2-nitropyridin-3-amine
CID 112685068
N-(2-imidazol-1-ylethyl)-6-methyl-3-nitropyridin-2-amine
CID 81138480
6-N-(3-imidazol-1-ylpropyl)-2-N-morpholin-4-yl-3-nitro-2-N-phenylpyridine-2,6-diamine
CID 123232527
N-(2-imidazol-1-ylethyl)-3-methyl-4-nitroaniline
CID 60969123
N-(3-imidazol-1-ylpropyl)-2,6-dinitro-4-(trifluoromethyl)aniline
CID 2804808
1-[3-[[6-(3-imidazol-1-ylpropylamino)-5-nitropyrimidin-4-yl]amino]phenyl]ethanone
CID 23486225

Frequently Asked Questions

What is the IUPAC name of 2-N-(2H-benzotriazol-5-yl)-6-N-(3-imidazol-1-ylpropyl)-3-nitropyridine-2,6-diamine?
The IUPAC name of 2-N-(2H-benzotriazol-5-yl)-6-N-(3-imidazol-1-ylpropyl)-3-nitropyridine-2,6-diamine (CID 142703260) is 2-N-(2H-benzotriazol-5-yl)-6-N-(3-imidazol-1-ylpropyl)-3-nitropyridine-2,6-diamine.
What is the SMILES notation for 2-N-(2H-benzotriazol-5-yl)-6-N-(3-imidazol-1-ylpropyl)-3-nitropyridine-2,6-diamine?
The canonical SMILES for 2-N-(2H-benzotriazol-5-yl)-6-N-(3-imidazol-1-ylpropyl)-3-nitropyridine-2,6-diamine is O=[N+]([O-])c1ccc(NCCCn2ccnc2)nc1Nc1ccc2n[nH]nc2c1.
What is the InChIKey of 2-N-(2H-benzotriazol-5-yl)-6-N-(3-imidazol-1-ylpropyl)-3-nitropyridine-2,6-diamine?
The InChIKey is QRNJUWFTNSHEIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N9O2/c27-26(28)15-4-5-16(19-6-1-8-25-9-7-18-11-25)21-17(15)20-12-2-3-13-14(10-12)23-24-22-13/h2-5,7,9-11H,1,6,8H2,(H2,19,20,21)(H,22,23,24).
What are the key properties of 2-N-(2H-benzotriazol-5-yl)-6-N-(3-imidazol-1-ylpropyl)-3-nitropyridine-2,6-diamine?
2-N-(2H-benzotriazol-5-yl)-6-N-(3-imidazol-1-ylpropyl)-3-nitropyridine-2,6-diamine has a molecular weight of 379.38 g/mol, XLogP of 2.70, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-(2H-benzotriazol-5-yl)-6-N-(3-imidazol-1-ylpropyl)-3-nitropyridine-2,6-diamine is sourced from PubChem (CID 142703260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).