6-N-[2-(1,3-dioxolan-2-yl)ethyl]-2-N-(4-methylphenyl)-3-nitropyridine-2,6-diamine

C17H20N4O4 — CID 140572104

IUPAC6-N-[2-(1,3-dioxolan-2-yl)ethyl]-2-N-(4-methylphenyl)-3-nitropyridine-2,6-diamine
SMILESCc1ccc(Nc2nc(NCCC3OCCO3)ccc2[N+](=O)[O-])cc1
InChIInChI=1S/C17H20N4O4/c1-12-2-4-13(5-3-12)19-17-14(21(22)23)6-7-15(20-17)18-9-8-16-24-10-11-25-16/h2-7,16H,8-11H2,1H3,(H2,18,19,20)
InChIKeyHIDDPSNMTKNUMV-UHFFFAOYSA-N
MW344.37 g/mol
LogP3.22
Rot. Bonds7

About 6-N-[2-(1,3-dioxolan-2-yl)ethyl]-2-N-(4-methylphenyl)-3-nitropyridine-2,6-diamine

6-N-[2-(1,3-dioxolan-2-yl)ethyl]-2-N-(4-methylphenyl)-3-nitropyridine-2,6-diamine (PubChem CID 140572104) has the molecular formula C17H20N4O4 and a molecular weight of 344.37 g/mol. Its IUPAC name is 6-N-[2-(1,3-dioxolan-2-yl)ethyl]-2-N-(4-methylphenyl)-3-nitropyridine-2,6-diamine.

Molecular Properties

Compound Name6-N-[2-(1,3-dioxolan-2-yl)ethyl]-2-N-(4-methylphenyl)-3-nitropyridine-2,6-diamine
PubChem CID140572104
Molecular FormulaC17H20N4O4
Molecular Weight344.37 g/mol
Exact Mass344.15
IUPAC Name6-N-[2-(1,3-dioxolan-2-yl)ethyl]-2-N-(4-methylphenyl)-3-nitropyridine-2,6-diamine
SMILESCc1ccc(Nc2nc(NCCC3OCCO3)ccc2[N+](=O)[O-])cc1
InChIInChI=1S/C17H20N4O4/c1-12-2-4-13(5-3-12)19-17-14(21(22)23)6-7-15(20-17)18-9-8-16-24-10-11-25-16/h2-7,16H,8-11H2,1H3,(H2,18,19,20)
InChIKeyHIDDPSNMTKNUMV-UHFFFAOYSA-N
XLogP3.22
TPSA98.55 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.37
LogP ≤ 53.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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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Related Compounds

3-nitro-2-N-phenyl-6-N-propylpyridine-2,6-diamine
CID 80768548
6-methyl-5-nitro-N-[2-(oxolan-2-yl)ethyl]pyridin-2-amine
CID 80718009
2-N-(4-methoxyphenyl)-6-N-(2-methylpropyl)-3-nitropyridine-2,6-diamine
CID 67995867
3-nitro-2-N,6-N-diphenylpyridine-2,6-diamine
CID 2783708
6-N-ethyl-2-N-(4-fluoro-3-methylphenyl)-3-nitropyridine-2,6-diamine
CID 80805285
2-N-(4-fluorophenyl)-6-N-methyl-3-nitropyridine-2,6-diamine
CID 80760716
2-N-(2-cyclopropylethyl)-6-N-methyl-3-nitropyridine-2,6-diamine
CID 80846872
2-N-(4-methoxyphenyl)-3-nitro-6-N-(pyridin-4-ylmethyl)pyridine-2,6-diamine
CID 67995503
2-N-(2-cyclohexylethyl)-6-N-ethyl-3-nitropyridine-2,6-diamine
CID 80774924
tert-butyl N-[1-[4-[[6-(2-morpholin-4-ylethylamino)-3-nitro-2-pyridinyl]amino]phenyl]cyclobutyl]carbamate
CID 71142503
2-N-[4-(2-methyl-1,3-thiazol-4-yl)phenyl]-3-nitro-6-N-(pyridin-4-ylmethyl)pyridine-2,6-diamine
CID 67995901
2-N-(2-cyclopentylethyl)-6-N-methyl-3-nitropyridine-2,6-diamine
CID 80790451

Frequently Asked Questions

What is the IUPAC name of 6-N-[2-(1,3-dioxolan-2-yl)ethyl]-2-N-(4-methylphenyl)-3-nitropyridine-2,6-diamine?
The IUPAC name of 6-N-[2-(1,3-dioxolan-2-yl)ethyl]-2-N-(4-methylphenyl)-3-nitropyridine-2,6-diamine (CID 140572104) is 6-N-[2-(1,3-dioxolan-2-yl)ethyl]-2-N-(4-methylphenyl)-3-nitropyridine-2,6-diamine.
What is the SMILES notation for 6-N-[2-(1,3-dioxolan-2-yl)ethyl]-2-N-(4-methylphenyl)-3-nitropyridine-2,6-diamine?
The canonical SMILES for 6-N-[2-(1,3-dioxolan-2-yl)ethyl]-2-N-(4-methylphenyl)-3-nitropyridine-2,6-diamine is Cc1ccc(Nc2nc(NCCC3OCCO3)ccc2[N+](=O)[O-])cc1.
What is the InChIKey of 6-N-[2-(1,3-dioxolan-2-yl)ethyl]-2-N-(4-methylphenyl)-3-nitropyridine-2,6-diamine?
The InChIKey is HIDDPSNMTKNUMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N4O4/c1-12-2-4-13(5-3-12)19-17-14(21(22)23)6-7-15(20-17)18-9-8-16-24-10-11-25-16/h2-7,16H,8-11H2,1H3,(H2,18,19,20).
What are the key properties of 6-N-[2-(1,3-dioxolan-2-yl)ethyl]-2-N-(4-methylphenyl)-3-nitropyridine-2,6-diamine?
6-N-[2-(1,3-dioxolan-2-yl)ethyl]-2-N-(4-methylphenyl)-3-nitropyridine-2,6-diamine has a molecular weight of 344.37 g/mol, XLogP of 3.22, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-N-[2-(1,3-dioxolan-2-yl)ethyl]-2-N-(4-methylphenyl)-3-nitropyridine-2,6-diamine is sourced from PubChem (CID 140572104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).