diethyl 2,6-diamino-3-methyl-4-(3-nitrophenyl)-4H-pyridine-3,5-dicarboxylate

C18H22N4O6 — CID 54155695

IUPACdiethyl 2,6-diamino-3-methyl-4-(3-nitrophenyl)-4H-pyridine-3,5-dicarboxylate
SMILESCCOC(=O)C1=C(N)N=C(N)C(C)(C(=O)OCC)C1c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C18H22N4O6/c1-4-27-15(23)12-13(10-7-6-8-11(9-10)22(25)26)18(3,17(24)28-5-2)16(20)21-14(12)19/h6-9,13H,4-5,19H2,1-3H3,(H2,20,21)
InChIKeyOKWMSSSHTVEYIF-UHFFFAOYSA-N
MW390.40 g/mol
LogP1.35
Rot. Bonds6

About diethyl 2,6-diamino-3-methyl-4-(3-nitrophenyl)-4H-pyridine-3,5-dicarboxylate

diethyl 2,6-diamino-3-methyl-4-(3-nitrophenyl)-4H-pyridine-3,5-dicarboxylate (PubChem CID 54155695) has the molecular formula C18H22N4O6 and a molecular weight of 390.40 g/mol. Its IUPAC name is diethyl 2,6-diamino-3-methyl-4-(3-nitrophenyl)-4H-pyridine-3,5-dicarboxylate.

Molecular Properties

Compound Namediethyl 2,6-diamino-3-methyl-4-(3-nitrophenyl)-4H-pyridine-3,5-dicarboxylate
PubChem CID54155695
Molecular FormulaC18H22N4O6
Molecular Weight390.40 g/mol
Exact Mass390.15
IUPAC Namediethyl 2,6-diamino-3-methyl-4-(3-nitrophenyl)-4H-pyridine-3,5-dicarboxylate
SMILESCCOC(=O)C1=C(N)N=C(N)C(C)(C(=O)OCC)C1c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C18H22N4O6/c1-4-27-15(23)12-13(10-7-6-8-11(9-10)22(25)26)18(3,17(24)28-5-2)16(20)21-14(12)19/h6-9,13H,4-5,19H2,1-3H3,(H2,20,21)
InChIKeyOKWMSSSHTVEYIF-UHFFFAOYSA-N
XLogP1.35
TPSA160.14 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.40
LogP ≤ 51.35
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'}

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Related Compounds

ethyl (4S)-6-amino-4-(3-nitrophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 7591960
5-O-ethyl 3-O-methyl 6-(chloromethyl)-2-methyl-4-(3-nitrophenyl)-3,4-dihydropyridine-3,5-dicarboxylate
CID 54405061
[3,5-bis(ethoxycarbonyl)-2-methyl-4-(3-nitrophenyl)-3,4-dihydropyridin-6-yl]methyl-tributylazanium
CID 54370888
(4S)-5-ethoxycarbonyl-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3-carboxylic acid
CID 32627449
diethyl (1S,2S,3S)-4-methyl-2-(3-nitrophenyl)-6-oxocyclohex-4-ene-1,3-dicarboxylate
CID 1308087
5-O-ethyl 3-O-methyl 2-methyl-6-(methylsulfanylmethyl)-4-(3-nitrophenyl)-3,4-dihydropyridine-3,5-dicarboxylate
CID 54066960
3-O-ethyl 5-O-(2-methoxyethyl) (4R)-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 51666645
diethyl 6-methyl-4-(3-nitrophenyl)-1,4-dihydropyridazine-3,5-dicarboxylate
CID 70576892
3-O-ethyl 5-O-propan-2-yl 1,2,6-trimethyl-4-(3-nitrophenyl)-4H-pyridine-3,5-dicarboxylate
CID 3039506
ethyl (4S)-4-(3-nitrophenyl)-2-oxo-6-propyl-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 741202
3-O-methyl 5-O-propyl (4S)-2,6-dimethyl-4-(3-nitrophenyl)-3,4-dihydropyridine-3,5-dicarboxylate
CID 57080104
diethyl 6-(acetyloxymethylsulfanylmethyl)-2-methyl-4-(3-nitrophenyl)-3,4-dihydropyridine-3,5-dicarboxylate
CID 54063050

Frequently Asked Questions

What is the IUPAC name of diethyl 2,6-diamino-3-methyl-4-(3-nitrophenyl)-4H-pyridine-3,5-dicarboxylate?
The IUPAC name of diethyl 2,6-diamino-3-methyl-4-(3-nitrophenyl)-4H-pyridine-3,5-dicarboxylate (CID 54155695) is diethyl 2,6-diamino-3-methyl-4-(3-nitrophenyl)-4H-pyridine-3,5-dicarboxylate.
What is the SMILES notation for diethyl 2,6-diamino-3-methyl-4-(3-nitrophenyl)-4H-pyridine-3,5-dicarboxylate?
The canonical SMILES for diethyl 2,6-diamino-3-methyl-4-(3-nitrophenyl)-4H-pyridine-3,5-dicarboxylate is CCOC(=O)C1=C(N)N=C(N)C(C)(C(=O)OCC)C1c1cccc([N+](=O)[O-])c1.
What is the InChIKey of diethyl 2,6-diamino-3-methyl-4-(3-nitrophenyl)-4H-pyridine-3,5-dicarboxylate?
The InChIKey is OKWMSSSHTVEYIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N4O6/c1-4-27-15(23)12-13(10-7-6-8-11(9-10)22(25)26)18(3,17(24)28-5-2)16(20)21-14(12)19/h6-9,13H,4-5,19H2,1-3H3,(H2,20,21).
What are the key properties of diethyl 2,6-diamino-3-methyl-4-(3-nitrophenyl)-4H-pyridine-3,5-dicarboxylate?
diethyl 2,6-diamino-3-methyl-4-(3-nitrophenyl)-4H-pyridine-3,5-dicarboxylate has a molecular weight of 390.40 g/mol, XLogP of 1.35, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2,6-diamino-3-methyl-4-(3-nitrophenyl)-4H-pyridine-3,5-dicarboxylate is sourced from PubChem (CID 54155695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).