2-N-(5-isocyanopyrazin-2-yl)-4-N-(1-methylpiperidin-4-yl)-5-nitropyridine-2,4-diamine

C16H18N8O2 — CID 59613424

IUPAC2-N-(5-isocyanopyrazin-2-yl)-4-N-(1-methylpiperidin-4-yl)-5-nitropyridine-2,4-diamine
SMILES[C-]#[N+]c1cnc(Nc2cc(NC3CCN(C)CC3)c([N+](=O)[O-])cn2)cn1
InChIInChI=1S/C16H18N8O2/c1-17-15-9-20-16(10-19-15)22-14-7-12(13(8-18-14)24(25)26)21-11-3-5-23(2)6-4-11/h7-11H,3-6H2,2H3,(H2,18,20,21,22)
InChIKeyKXMSDSCZOUIILJ-UHFFFAOYSA-N
MW354.37 g/mol
LogP2.58
Rot. Bonds5

About 2-N-(5-isocyanopyrazin-2-yl)-4-N-(1-methylpiperidin-4-yl)-5-nitropyridine-2,4-diamine

2-N-(5-isocyanopyrazin-2-yl)-4-N-(1-methylpiperidin-4-yl)-5-nitropyridine-2,4-diamine (PubChem CID 59613424) has the molecular formula C16H18N8O2 and a molecular weight of 354.37 g/mol. Its IUPAC name is 2-N-(5-isocyanopyrazin-2-yl)-4-N-(1-methylpiperidin-4-yl)-5-nitropyridine-2,4-diamine.

Molecular Properties

Compound Name2-N-(5-isocyanopyrazin-2-yl)-4-N-(1-methylpiperidin-4-yl)-5-nitropyridine-2,4-diamine
PubChem CID59613424
Molecular FormulaC16H18N8O2
Molecular Weight354.37 g/mol
Exact Mass354.16
IUPAC Name2-N-(5-isocyanopyrazin-2-yl)-4-N-(1-methylpiperidin-4-yl)-5-nitropyridine-2,4-diamine
SMILES[C-]#[N+]c1cnc(Nc2cc(NC3CCN(C)CC3)c([N+](=O)[O-])cn2)cn1
InChIInChI=1S/C16H18N8O2/c1-17-15-9-20-16(10-19-15)22-14-7-12(13(8-18-14)24(25)26)21-11-3-5-23(2)6-4-11/h7-11H,3-6H2,2H3,(H2,18,20,21,22)
InChIKeyKXMSDSCZOUIILJ-UHFFFAOYSA-N
XLogP2.58
TPSA113.47 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.37
LogP ≤ 52.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 2-N-(5-isocyanopyrazin-2-yl)-4-N-(1-methylpiperidin-4-yl)-5-nitropyridine-2,4-diamine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-N-(5-isocyanopyrazin-2-yl)-4-N-(1-methylpiperidin-4-yl)-5-nitropyridine-2,4-diamine?
The IUPAC name of 2-N-(5-isocyanopyrazin-2-yl)-4-N-(1-methylpiperidin-4-yl)-5-nitropyridine-2,4-diamine (CID 59613424) is 2-N-(5-isocyanopyrazin-2-yl)-4-N-(1-methylpiperidin-4-yl)-5-nitropyridine-2,4-diamine.
What is the SMILES notation for 2-N-(5-isocyanopyrazin-2-yl)-4-N-(1-methylpiperidin-4-yl)-5-nitropyridine-2,4-diamine?
The canonical SMILES for 2-N-(5-isocyanopyrazin-2-yl)-4-N-(1-methylpiperidin-4-yl)-5-nitropyridine-2,4-diamine is [C-]#[N+]c1cnc(Nc2cc(NC3CCN(C)CC3)c([N+](=O)[O-])cn2)cn1.
What is the InChIKey of 2-N-(5-isocyanopyrazin-2-yl)-4-N-(1-methylpiperidin-4-yl)-5-nitropyridine-2,4-diamine?
The InChIKey is KXMSDSCZOUIILJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N8O2/c1-17-15-9-20-16(10-19-15)22-14-7-12(13(8-18-14)24(25)26)21-11-3-5-23(2)6-4-11/h7-11H,3-6H2,2H3,(H2,18,20,21,22).
What are the key properties of 2-N-(5-isocyanopyrazin-2-yl)-4-N-(1-methylpiperidin-4-yl)-5-nitropyridine-2,4-diamine?
2-N-(5-isocyanopyrazin-2-yl)-4-N-(1-methylpiperidin-4-yl)-5-nitropyridine-2,4-diamine has a molecular weight of 354.37 g/mol, XLogP of 2.58, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-(5-isocyanopyrazin-2-yl)-4-N-(1-methylpiperidin-4-yl)-5-nitropyridine-2,4-diamine is sourced from PubChem (CID 59613424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).