dimethyl 6-butylimino-1,4-diphenylpyridine-2,3-dicarboxylate

C25H26N2O4 — CID 146675021

IUPACdimethyl 6-butylimino-1,4-diphenylpyridine-2,3-dicarboxylate
SMILESCCCC/N=c1\cc(-c2ccccc2)c(C(=O)OC)c(C(=O)OC)n1-c1ccccc1
InChIInChI=1S/C25H26N2O4/c1-4-5-16-26-21-17-20(18-12-8-6-9-13-18)22(24(28)30-2)23(25(29)31-3)27(21)19-14-10-7-11-15-19/h6-15,17H,4-5,16H2,1-3H3/b26-21+
InChIKeyVNKQUQOUMOVNQF-YYADALCUSA-N
MW418.49 g/mol
LogP4.42
Rot. Bonds7

About dimethyl 6-butylimino-1,4-diphenylpyridine-2,3-dicarboxylate

dimethyl 6-butylimino-1,4-diphenylpyridine-2,3-dicarboxylate (PubChem CID 146675021) has the molecular formula C25H26N2O4 and a molecular weight of 418.49 g/mol. Its IUPAC name is dimethyl 6-butylimino-1,4-diphenylpyridine-2,3-dicarboxylate.

Molecular Properties

Compound Namedimethyl 6-butylimino-1,4-diphenylpyridine-2,3-dicarboxylate
PubChem CID146675021
Molecular FormulaC25H26N2O4
Molecular Weight418.49 g/mol
Exact Mass418.19
IUPAC Namedimethyl 6-butylimino-1,4-diphenylpyridine-2,3-dicarboxylate
SMILESCCCC/N=c1\cc(-c2ccccc2)c(C(=O)OC)c(C(=O)OC)n1-c1ccccc1
InChIInChI=1S/C25H26N2O4/c1-4-5-16-26-21-17-20(18-12-8-6-9-13-18)22(24(28)30-2)23(25(29)31-3)27(21)19-14-10-7-11-15-19/h6-15,17H,4-5,16H2,1-3H3/b26-21+
InChIKeyVNKQUQOUMOVNQF-YYADALCUSA-N
XLogP4.42
TPSA69.89 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.49
LogP ≤ 54.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

Dimethyl 2,3,6-triphenyl-3-azabicyclo[5.2.0]nona-1,4,6-triene-4,5-dicarboxylate
CID 10790259
Dimethyl 1,4-diphenyl-6-(phenylimino)-1,6-dihydropyridine-2,3-dicarboxylate
CID 146675025
Dimethyl 1-cyclohexyl-6-(cyclohexylimino)-4-phenyl-1,6-dihydropyridine-2,3-dicarboxylate
CID 146675026
Dimethyl 4-phenyl-1-(p-tolyl)-6-(p-tolylimino)-1,6-dihydropyridine-2,3-dicarboxylate
CID 146675039
Tetramethyl 1-phenyl-6-(2-phenylethyl)-1,6-dihydro-2,3,4,5-pyridinetetracarboxylate
CID 11834993
2,3-Pyridinedicarboxylic acid, 1,6-dihydro-6-oxo-1,4,5-triphenyl-, dimethyl ester
CID 634902
methyl 2-(N-(4-oxo-3,1-benzoxazin-2-yl)anilino)acetate
CID 20208351
methyl 2-(N-(5-deuterio-4-oxo-3,1-benzoxazin-2-yl)anilino)acetate
CID 57038214
ethyl 3-[(Z)-3-[4-(diethylamino)phenyl]-2-methylprop-2-enoyl]-2,6-dimethyl-4-phenyl-4H-pyrimidine-5-carboxylate
CID 68243951
benzyl (2S)-2-[N-(azet-2-yl)anilino]-3-(4,4-dihydroxycyclohexa-1,5-dien-1-yl)propanoate
CID 118597337
(6-Methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 2-(4-acetamidophenyl)acetate
CID 8608147
(7-Methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 2-(4-acetamidophenyl)acetate
CID 8610205

Frequently Asked Questions

What is the IUPAC name of dimethyl 6-butylimino-1,4-diphenylpyridine-2,3-dicarboxylate?
The IUPAC name of dimethyl 6-butylimino-1,4-diphenylpyridine-2,3-dicarboxylate (CID 146675021) is dimethyl 6-butylimino-1,4-diphenylpyridine-2,3-dicarboxylate.
What is the SMILES notation for dimethyl 6-butylimino-1,4-diphenylpyridine-2,3-dicarboxylate?
The canonical SMILES for dimethyl 6-butylimino-1,4-diphenylpyridine-2,3-dicarboxylate is CCCC/N=c1\cc(-c2ccccc2)c(C(=O)OC)c(C(=O)OC)n1-c1ccccc1.
What is the InChIKey of dimethyl 6-butylimino-1,4-diphenylpyridine-2,3-dicarboxylate?
The InChIKey is VNKQUQOUMOVNQF-YYADALCUSA-N. The full InChI is InChI=1S/C25H26N2O4/c1-4-5-16-26-21-17-20(18-12-8-6-9-13-18)22(24(28)30-2)23(25(29)31-3)27(21)19-14-10-7-11-15-19/h6-15,17H,4-5,16H2,1-3H3/b26-21+.
What are the key properties of dimethyl 6-butylimino-1,4-diphenylpyridine-2,3-dicarboxylate?
dimethyl 6-butylimino-1,4-diphenylpyridine-2,3-dicarboxylate has a molecular weight of 418.49 g/mol, XLogP of 4.42, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 6-butylimino-1,4-diphenylpyridine-2,3-dicarboxylate is sourced from PubChem (CID 146675021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).