2-N-[(3,4-dimethoxyphenyl)methyl]-5-(methylperoxymethyl)-3-nitropyridine-2,4-diamine

C16H20N4O6 — CID 143720958

IUPAC2-N-[(3,4-dimethoxyphenyl)methyl]-5-(methylperoxymethyl)-3-nitropyridine-2,4-diamine
SMILESCOOCc1cnc(NCc2ccc(OC)c(OC)c2)c([N+](=O)[O-])c1N
InChIInChI=1S/C16H20N4O6/c1-23-12-5-4-10(6-13(12)24-2)7-18-16-15(20(21)22)14(17)11(8-19-16)9-26-25-3/h4-6,8H,7,9H2,1-3H3,(H3,17,18,19)
InChIKeyYKPXNXMGCFFWFX-UHFFFAOYSA-N
MW364.36 g/mol
LogP2.28
Rot. Bonds9

About 2-N-[(3,4-dimethoxyphenyl)methyl]-5-(methylperoxymethyl)-3-nitropyridine-2,4-diamine

2-N-[(3,4-dimethoxyphenyl)methyl]-5-(methylperoxymethyl)-3-nitropyridine-2,4-diamine (PubChem CID 143720958) has the molecular formula C16H20N4O6 and a molecular weight of 364.36 g/mol. Its IUPAC name is 2-N-[(3,4-dimethoxyphenyl)methyl]-5-(methylperoxymethyl)-3-nitropyridine-2,4-diamine.

Molecular Properties

Compound Name2-N-[(3,4-dimethoxyphenyl)methyl]-5-(methylperoxymethyl)-3-nitropyridine-2,4-diamine
PubChem CID143720958
Molecular FormulaC16H20N4O6
Molecular Weight364.36 g/mol
Exact Mass364.14
IUPAC Name2-N-[(3,4-dimethoxyphenyl)methyl]-5-(methylperoxymethyl)-3-nitropyridine-2,4-diamine
SMILESCOOCc1cnc(NCc2ccc(OC)c(OC)c2)c([N+](=O)[O-])c1N
InChIInChI=1S/C16H20N4O6/c1-23-12-5-4-10(6-13(12)24-2)7-18-16-15(20(21)22)14(17)11(8-19-16)9-26-25-3/h4-6,8H,7,9H2,1-3H3,(H3,17,18,19)
InChIKeyYKPXNXMGCFFWFX-UHFFFAOYSA-N
XLogP2.28
TPSA131.00 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.36
LogP ≤ 52.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-N-[(3,4-dimethoxyphenyl)methyl]-5-(methylperoxymethyl)-3-nitropyridine-2,4-diamine?
The IUPAC name of 2-N-[(3,4-dimethoxyphenyl)methyl]-5-(methylperoxymethyl)-3-nitropyridine-2,4-diamine (CID 143720958) is 2-N-[(3,4-dimethoxyphenyl)methyl]-5-(methylperoxymethyl)-3-nitropyridine-2,4-diamine.
What is the SMILES notation for 2-N-[(3,4-dimethoxyphenyl)methyl]-5-(methylperoxymethyl)-3-nitropyridine-2,4-diamine?
The canonical SMILES for 2-N-[(3,4-dimethoxyphenyl)methyl]-5-(methylperoxymethyl)-3-nitropyridine-2,4-diamine is COOCc1cnc(NCc2ccc(OC)c(OC)c2)c([N+](=O)[O-])c1N.
What is the InChIKey of 2-N-[(3,4-dimethoxyphenyl)methyl]-5-(methylperoxymethyl)-3-nitropyridine-2,4-diamine?
The InChIKey is YKPXNXMGCFFWFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N4O6/c1-23-12-5-4-10(6-13(12)24-2)7-18-16-15(20(21)22)14(17)11(8-19-16)9-26-25-3/h4-6,8H,7,9H2,1-3H3,(H3,17,18,19).
What are the key properties of 2-N-[(3,4-dimethoxyphenyl)methyl]-5-(methylperoxymethyl)-3-nitropyridine-2,4-diamine?
2-N-[(3,4-dimethoxyphenyl)methyl]-5-(methylperoxymethyl)-3-nitropyridine-2,4-diamine has a molecular weight of 364.36 g/mol, XLogP of 2.28, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-[(3,4-dimethoxyphenyl)methyl]-5-(methylperoxymethyl)-3-nitropyridine-2,4-diamine is sourced from PubChem (CID 143720958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).