dimethyl 6-amino-5-cyano-1-[3-(ethoxycarbonylamino)phenyl]-4-phenyl-4H-pyridine-2,3-dicarboxylate

C25H24N4O6 — CID 168642137

IUPACdimethyl 6-amino-5-cyano-1-[3-(ethoxycarbonylamino)phenyl]-4-phenyl-4H-pyridine-2,3-dicarboxylate
SMILESCCOC(=O)Nc1cccc(N2C(N)=C(C#N)C(c3ccccc3)C(C(=O)OC)=C2C(=O)OC)c1
InChIInChI=1S/C25H24N4O6/c1-4-35-25(32)28-16-11-8-12-17(13-16)29-21(24(31)34-3)20(23(30)33-2)19(18(14-26)22(29)27)15-9-6-5-7-10-15/h5-13,19H,4,27H2,1-3H3,(H,28,32)
InChIKeyPGJLOMHHTQIZGY-UHFFFAOYSA-N
MW476.49 g/mol
LogP3.15
Rot. Bonds6

About dimethyl 6-amino-5-cyano-1-[3-(ethoxycarbonylamino)phenyl]-4-phenyl-4H-pyridine-2,3-dicarboxylate

dimethyl 6-amino-5-cyano-1-[3-(ethoxycarbonylamino)phenyl]-4-phenyl-4H-pyridine-2,3-dicarboxylate (PubChem CID 168642137) has the molecular formula C25H24N4O6 and a molecular weight of 476.49 g/mol. Its IUPAC name is dimethyl 6-amino-5-cyano-1-[3-(ethoxycarbonylamino)phenyl]-4-phenyl-4H-pyridine-2,3-dicarboxylate.

Molecular Properties

Compound Namedimethyl 6-amino-5-cyano-1-[3-(ethoxycarbonylamino)phenyl]-4-phenyl-4H-pyridine-2,3-dicarboxylate
PubChem CID168642137
Molecular FormulaC25H24N4O6
Molecular Weight476.49 g/mol
Exact Mass476.17
IUPAC Namedimethyl 6-amino-5-cyano-1-[3-(ethoxycarbonylamino)phenyl]-4-phenyl-4H-pyridine-2,3-dicarboxylate
SMILESCCOC(=O)Nc1cccc(N2C(N)=C(C#N)C(c3ccccc3)C(C(=O)OC)=C2C(=O)OC)c1
InChIInChI=1S/C25H24N4O6/c1-4-35-25(32)28-16-11-8-12-17(13-16)29-21(24(31)34-3)20(23(30)33-2)19(18(14-26)22(29)27)15-9-6-5-7-10-15/h5-13,19H,4,27H2,1-3H3,(H,28,32)
InChIKeyPGJLOMHHTQIZGY-UHFFFAOYSA-N
XLogP3.15
TPSA143.98 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.49
LogP ≤ 53.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

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Related Compounds

dimethyl 6-amino-5-cyano-1-[3-(cyclopropanecarbonylamino)phenyl]-4-phenyl-4H-pyridine-2,3-dicarboxylate
CID 168641851
dimethyl 1-(3-acetylphenyl)-6-amino-5-cyano-4-phenyl-4H-pyridine-2,3-dicarboxylate
CID 168645874
dimethyl 6-amino-1-(3-bromophenyl)-5-cyano-4-phenyl-4H-pyridine-2,3-dicarboxylate
CID 168600942
dimethyl 6-amino-5-cyano-1-(3-cyano-4-methylphenyl)-4-phenyl-4H-pyridine-2,3-dicarboxylate
CID 168641109
dimethyl 6-amino-5-cyano-1-(4-ethoxy-3-fluorophenyl)-4-phenyl-4H-pyridine-2,3-dicarboxylate
CID 168642942
dimethyl 1-(4-acetamidophenyl)-6-amino-5-cyano-4-phenyl-4H-pyridine-2,3-dicarboxylate
CID 168641372
dimethyl 6-amino-1-(3-chloro-4-methylphenyl)-5-cyano-4-phenyl-4H-pyridine-2,3-dicarboxylate
CID 168641270
dimethyl 6-amino-5-cyano-1-[3-(2-methylprop-2-enoxy)phenyl]-4-phenyl-4H-pyridine-2,3-dicarboxylate
CID 168642138
dimethyl 6-amino-1-[3-(benzylcarbamoyl)phenyl]-5-cyano-4-phenyl-4H-pyridine-2,3-dicarboxylate
CID 168644225
dimethyl 6-amino-5-cyano-1-(3,4-dichlorophenyl)-4-phenyl-4H-pyridine-2,3-dicarboxylate
CID 168600937
dimethyl 6-amino-5-cyano-1-[4-[(3-methoxyphenyl)carbamoyl]phenyl]-4-phenyl-4H-pyridine-2,3-dicarboxylate
CID 168642379
dimethyl 6-amino-5-cyano-1-(4-methyl-3-sulfamoylphenyl)-4-phenyl-4H-pyridine-2,3-dicarboxylate
CID 168645721

Frequently Asked Questions

What is the IUPAC name of dimethyl 6-amino-5-cyano-1-[3-(ethoxycarbonylamino)phenyl]-4-phenyl-4H-pyridine-2,3-dicarboxylate?
The IUPAC name of dimethyl 6-amino-5-cyano-1-[3-(ethoxycarbonylamino)phenyl]-4-phenyl-4H-pyridine-2,3-dicarboxylate (CID 168642137) is dimethyl 6-amino-5-cyano-1-[3-(ethoxycarbonylamino)phenyl]-4-phenyl-4H-pyridine-2,3-dicarboxylate.
What is the SMILES notation for dimethyl 6-amino-5-cyano-1-[3-(ethoxycarbonylamino)phenyl]-4-phenyl-4H-pyridine-2,3-dicarboxylate?
The canonical SMILES for dimethyl 6-amino-5-cyano-1-[3-(ethoxycarbonylamino)phenyl]-4-phenyl-4H-pyridine-2,3-dicarboxylate is CCOC(=O)Nc1cccc(N2C(N)=C(C#N)C(c3ccccc3)C(C(=O)OC)=C2C(=O)OC)c1.
What is the InChIKey of dimethyl 6-amino-5-cyano-1-[3-(ethoxycarbonylamino)phenyl]-4-phenyl-4H-pyridine-2,3-dicarboxylate?
The InChIKey is PGJLOMHHTQIZGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24N4O6/c1-4-35-25(32)28-16-11-8-12-17(13-16)29-21(24(31)34-3)20(23(30)33-2)19(18(14-26)22(29)27)15-9-6-5-7-10-15/h5-13,19H,4,27H2,1-3H3,(H,28,32).
What are the key properties of dimethyl 6-amino-5-cyano-1-[3-(ethoxycarbonylamino)phenyl]-4-phenyl-4H-pyridine-2,3-dicarboxylate?
dimethyl 6-amino-5-cyano-1-[3-(ethoxycarbonylamino)phenyl]-4-phenyl-4H-pyridine-2,3-dicarboxylate has a molecular weight of 476.49 g/mol, XLogP of 3.15, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 6-amino-5-cyano-1-[3-(ethoxycarbonylamino)phenyl]-4-phenyl-4H-pyridine-2,3-dicarboxylate is sourced from PubChem (CID 168642137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).