6-[(4-amino-2-pyridinyl)methyl]pyridin-3-amine;5-nitro-2-[(4-nitro-2-pyridinyl)methyl]pyridine;oxolane

C26H28N8O5 — CID 159013372

IUPAC6-[(4-amino-2-pyridinyl)methyl]pyridin-3-amine;5-nitro-2-[(4-nitro-2-pyridinyl)methyl]pyridine;oxolane
SMILESC1CCOC1.Nc1ccc(Cc2cc(N)ccn2)nc1.O=[N+]([O-])c1ccc(Cc2cc([N+](=O)[O-])ccn2)nc1
InChIInChI=1S/C11H8N4O4.C11H12N4.C4H8O/c16-14(17)10-3-4-12-9(6-10)5-8-1-2-11(7-13-8)15(18)19;12-8-3-4-14-11(5-8)6-10-2-1-9(13)7-15-10;1-2-4-5-3-1/h1-4,6-7H,5H2;1-5,7H,6,13H2,(H2,12,14);1-4H2
InChIKeyJSTWHQXWOGGDDW-UHFFFAOYSA-N
MW532.56 g/mol
LogP3.91
Rot. Bonds6

About 6-[(4-amino-2-pyridinyl)methyl]pyridin-3-amine;5-nitro-2-[(4-nitro-2-pyridinyl)methyl]pyridine;oxolane

6-[(4-amino-2-pyridinyl)methyl]pyridin-3-amine;5-nitro-2-[(4-nitro-2-pyridinyl)methyl]pyridine;oxolane (PubChem CID 159013372) has the molecular formula C26H28N8O5 and a molecular weight of 532.56 g/mol. Its IUPAC name is 6-[(4-amino-2-pyridinyl)methyl]pyridin-3-amine;5-nitro-2-[(4-nitro-2-pyridinyl)methyl]pyridine;oxolane.

Molecular Properties

Compound Name6-[(4-amino-2-pyridinyl)methyl]pyridin-3-amine;5-nitro-2-[(4-nitro-2-pyridinyl)methyl]pyridine;oxolane
PubChem CID159013372
Molecular FormulaC26H28N8O5
Molecular Weight532.56 g/mol
Exact Mass532.22
IUPAC Name6-[(4-amino-2-pyridinyl)methyl]pyridin-3-amine;5-nitro-2-[(4-nitro-2-pyridinyl)methyl]pyridine;oxolane
SMILESC1CCOC1.Nc1ccc(Cc2cc(N)ccn2)nc1.O=[N+]([O-])c1ccc(Cc2cc([N+](=O)[O-])ccn2)nc1
InChIInChI=1S/C11H8N4O4.C11H12N4.C4H8O/c16-14(17)10-3-4-12-9(6-10)5-8-1-2-11(7-13-8)15(18)19;12-8-3-4-14-11(5-8)6-10-2-1-9(13)7-15-10;1-2-4-5-3-1/h1-4,6-7H,5H2;1-5,7H,6,13H2,(H2,12,14);1-4H2
InChIKeyJSTWHQXWOGGDDW-UHFFFAOYSA-N
XLogP3.91
TPSA199.11 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.56
LogP ≤ 53.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

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-[(4-amino-2-pyridinyl)methyl]pyridin-3-amine;5-nitro-2-[(4-nitro-2-pyridinyl)methyl]pyridine;oxolane?
The IUPAC name of 6-[(4-amino-2-pyridinyl)methyl]pyridin-3-amine;5-nitro-2-[(4-nitro-2-pyridinyl)methyl]pyridine;oxolane (CID 159013372) is 6-[(4-amino-2-pyridinyl)methyl]pyridin-3-amine;5-nitro-2-[(4-nitro-2-pyridinyl)methyl]pyridine;oxolane.
What is the SMILES notation for 6-[(4-amino-2-pyridinyl)methyl]pyridin-3-amine;5-nitro-2-[(4-nitro-2-pyridinyl)methyl]pyridine;oxolane?
The canonical SMILES for 6-[(4-amino-2-pyridinyl)methyl]pyridin-3-amine;5-nitro-2-[(4-nitro-2-pyridinyl)methyl]pyridine;oxolane is C1CCOC1.Nc1ccc(Cc2cc(N)ccn2)nc1.O=[N+]([O-])c1ccc(Cc2cc([N+](=O)[O-])ccn2)nc1.
What is the InChIKey of 6-[(4-amino-2-pyridinyl)methyl]pyridin-3-amine;5-nitro-2-[(4-nitro-2-pyridinyl)methyl]pyridine;oxolane?
The InChIKey is JSTWHQXWOGGDDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8N4O4.C11H12N4.C4H8O/c16-14(17)10-3-4-12-9(6-10)5-8-1-2-11(7-13-8)15(18)19;12-8-3-4-14-11(5-8)6-10-2-1-9(13)7-15-10;1-2-4-5-3-1/h1-4,6-7H,5H2;1-5,7H,6,13H2,(H2,12,14);1-4H2.
What are the key properties of 6-[(4-amino-2-pyridinyl)methyl]pyridin-3-amine;5-nitro-2-[(4-nitro-2-pyridinyl)methyl]pyridine;oxolane?
6-[(4-amino-2-pyridinyl)methyl]pyridin-3-amine;5-nitro-2-[(4-nitro-2-pyridinyl)methyl]pyridine;oxolane has a molecular weight of 532.56 g/mol, XLogP of 3.91, 6 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(4-amino-2-pyridinyl)methyl]pyridin-3-amine;5-nitro-2-[(4-nitro-2-pyridinyl)methyl]pyridine;oxolane is sourced from PubChem (CID 159013372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).