6-N-(4-methyl-2-pyridinyl)-2-N-(2-morpholin-4-ylethyl)-3-nitropyridine-2,6-diamine

C17H22N6O3 — CID 155804527

IUPAC6-N-(4-methyl-2-pyridinyl)-2-N-(2-morpholin-4-ylethyl)-3-nitropyridine-2,6-diamine
SMILESCc1ccnc(Nc2ccc([N+](=O)[O-])c(NCCN3CCOCC3)n2)c1
InChIInChI=1S/C17H22N6O3/c1-13-4-5-18-16(12-13)20-15-3-2-14(23(24)25)17(21-15)19-6-7-22-8-10-26-11-9-22/h2-5,12H,6-11H2,1H3,(H2,18,19,20,21)
InChIKeyOAEWOLLUOVFYIT-UHFFFAOYSA-N
MW358.40 g/mol
LogP2.18
Rot. Bonds7

About 6-N-(4-methyl-2-pyridinyl)-2-N-(2-morpholin-4-ylethyl)-3-nitropyridine-2,6-diamine

6-N-(4-methyl-2-pyridinyl)-2-N-(2-morpholin-4-ylethyl)-3-nitropyridine-2,6-diamine (PubChem CID 155804527) has the molecular formula C17H22N6O3 and a molecular weight of 358.40 g/mol. Its IUPAC name is 6-N-(4-methyl-2-pyridinyl)-2-N-(2-morpholin-4-ylethyl)-3-nitropyridine-2,6-diamine.

Molecular Properties

Compound Name6-N-(4-methyl-2-pyridinyl)-2-N-(2-morpholin-4-ylethyl)-3-nitropyridine-2,6-diamine
PubChem CID155804527
Molecular FormulaC17H22N6O3
Molecular Weight358.40 g/mol
Exact Mass358.18
IUPAC Name6-N-(4-methyl-2-pyridinyl)-2-N-(2-morpholin-4-ylethyl)-3-nitropyridine-2,6-diamine
SMILESCc1ccnc(Nc2ccc([N+](=O)[O-])c(NCCN3CCOCC3)n2)c1
InChIInChI=1S/C17H22N6O3/c1-13-4-5-18-16(12-13)20-15-3-2-14(23(24)25)17(21-15)19-6-7-22-8-10-26-11-9-22/h2-5,12H,6-11H2,1H3,(H2,18,19,20,21)
InChIKeyOAEWOLLUOVFYIT-UHFFFAOYSA-N
XLogP2.18
TPSA105.45 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.40
LogP ≤ 52.18
H-Bond Donors ≤ 52
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-(4-methyl-2-pyridinyl)-2-N-(2-morpholin-4-ylethyl)-3-nitropyridine-2,6-diamine?
The IUPAC name of 6-N-(4-methyl-2-pyridinyl)-2-N-(2-morpholin-4-ylethyl)-3-nitropyridine-2,6-diamine (CID 155804527) is 6-N-(4-methyl-2-pyridinyl)-2-N-(2-morpholin-4-ylethyl)-3-nitropyridine-2,6-diamine.
What is the SMILES notation for 6-N-(4-methyl-2-pyridinyl)-2-N-(2-morpholin-4-ylethyl)-3-nitropyridine-2,6-diamine?
The canonical SMILES for 6-N-(4-methyl-2-pyridinyl)-2-N-(2-morpholin-4-ylethyl)-3-nitropyridine-2,6-diamine is Cc1ccnc(Nc2ccc([N+](=O)[O-])c(NCCN3CCOCC3)n2)c1.
What is the InChIKey of 6-N-(4-methyl-2-pyridinyl)-2-N-(2-morpholin-4-ylethyl)-3-nitropyridine-2,6-diamine?
The InChIKey is OAEWOLLUOVFYIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N6O3/c1-13-4-5-18-16(12-13)20-15-3-2-14(23(24)25)17(21-15)19-6-7-22-8-10-26-11-9-22/h2-5,12H,6-11H2,1H3,(H2,18,19,20,21).
What are the key properties of 6-N-(4-methyl-2-pyridinyl)-2-N-(2-morpholin-4-ylethyl)-3-nitropyridine-2,6-diamine?
6-N-(4-methyl-2-pyridinyl)-2-N-(2-morpholin-4-ylethyl)-3-nitropyridine-2,6-diamine has a molecular weight of 358.40 g/mol, XLogP of 2.18, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-N-(4-methyl-2-pyridinyl)-2-N-(2-morpholin-4-ylethyl)-3-nitropyridine-2,6-diamine is sourced from PubChem (CID 155804527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).