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

C22H17Cl2N3O4 — CID 168600937

IUPACdimethyl 6-amino-5-cyano-1-(3,4-dichlorophenyl)-4-phenyl-4H-pyridine-2,3-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)N(c2ccc(Cl)c(Cl)c2)C(N)=C(C#N)C1c1ccccc1
InChIInChI=1S/C22H17Cl2N3O4/c1-30-21(28)18-17(12-6-4-3-5-7-12)14(11-25)20(26)27(19(18)22(29)31-2)13-8-9-15(23)16(24)10-13/h3-10,17H,26H2,1-2H3
InChIKeyYIMWIJFFXMVBCI-UHFFFAOYSA-N
MW458.30 g/mol
LogP3.89
Rot. Bonds4

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

dimethyl 6-amino-5-cyano-1-(3,4-dichlorophenyl)-4-phenyl-4H-pyridine-2,3-dicarboxylate (PubChem CID 168600937) has the molecular formula C22H17Cl2N3O4 and a molecular weight of 458.30 g/mol. Its IUPAC name is dimethyl 6-amino-5-cyano-1-(3,4-dichlorophenyl)-4-phenyl-4H-pyridine-2,3-dicarboxylate.

Molecular Properties

Compound Namedimethyl 6-amino-5-cyano-1-(3,4-dichlorophenyl)-4-phenyl-4H-pyridine-2,3-dicarboxylate
PubChem CID168600937
Molecular FormulaC22H17Cl2N3O4
Molecular Weight458.30 g/mol
Exact Mass457.06
IUPAC Namedimethyl 6-amino-5-cyano-1-(3,4-dichlorophenyl)-4-phenyl-4H-pyridine-2,3-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)N(c2ccc(Cl)c(Cl)c2)C(N)=C(C#N)C1c1ccccc1
InChIInChI=1S/C22H17Cl2N3O4/c1-30-21(28)18-17(12-6-4-3-5-7-12)14(11-25)20(26)27(19(18)22(29)31-2)13-8-9-15(23)16(24)10-13/h3-10,17H,26H2,1-2H3
InChIKeyYIMWIJFFXMVBCI-UHFFFAOYSA-N
XLogP3.89
TPSA105.65 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.30
LogP ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

dimethyl 6-amino-1-(4-chloro-3-methoxycarbonylphenyl)-5-cyano-4-phenyl-4H-pyridine-2,3-dicarboxylate
CID 168641260
dimethyl 6-amino-1-(3-chloro-4-methylphenyl)-5-cyano-4-phenyl-4H-pyridine-2,3-dicarboxylate
CID 168641270
dimethyl 6-amino-1-[4-chloro-3-(ethylcarbamoyl)phenyl]-5-cyano-4-phenyl-4H-pyridine-2,3-dicarboxylate
CID 168641721
dimethyl 6-amino-1-(4-carbonochloridoylphenyl)-5-cyano-4-phenyl-4H-pyridine-2,3-dicarboxylate
CID 168644691
dimethyl 6-amino-5-cyano-4-phenyl-1-[4-(4-phenylphenyl)phenyl]-4H-pyridine-2,3-dicarboxylate
CID 168641655
dimethyl 6-amino-5-cyano-1-(3-cyano-4-methylphenyl)-4-phenyl-4H-pyridine-2,3-dicarboxylate
CID 168641109
dimethyl 6-amino-1-[3-chloro-4-(piperidine-1-carbonyl)phenyl]-5-cyano-4-phenyl-4H-pyridine-2,3-dicarboxylate
CID 168644906
dimethyl 6-amino-1-[3-chloro-4-(2,5-dimethylphenoxy)phenyl]-5-cyano-4-phenyl-4H-pyridine-2,3-dicarboxylate
CID 168644775
dimethyl 1-(4-acetamidophenyl)-6-amino-5-cyano-4-phenyl-4H-pyridine-2,3-dicarboxylate
CID 168641372
dimethyl 6-amino-1-(4-chloro-1H-indazol-6-yl)-5-cyano-4-phenyl-4H-pyridine-2,3-dicarboxylate
CID 168645076
dimethyl 6-amino-5-cyano-1-(3-fluoro-4-methoxyphenyl)-4-phenyl-4H-pyridine-2,3-dicarboxylate
CID 168645690
dimethyl 6-amino-5-cyano-1-(3-hydroxy-4-methoxyphenyl)-4-phenyl-4H-pyridine-2,3-dicarboxylate
CID 168645708

Frequently Asked Questions

What is the IUPAC name of dimethyl 6-amino-5-cyano-1-(3,4-dichlorophenyl)-4-phenyl-4H-pyridine-2,3-dicarboxylate?
The IUPAC name of dimethyl 6-amino-5-cyano-1-(3,4-dichlorophenyl)-4-phenyl-4H-pyridine-2,3-dicarboxylate (CID 168600937) is dimethyl 6-amino-5-cyano-1-(3,4-dichlorophenyl)-4-phenyl-4H-pyridine-2,3-dicarboxylate.
What is the SMILES notation for dimethyl 6-amino-5-cyano-1-(3,4-dichlorophenyl)-4-phenyl-4H-pyridine-2,3-dicarboxylate?
The canonical SMILES for dimethyl 6-amino-5-cyano-1-(3,4-dichlorophenyl)-4-phenyl-4H-pyridine-2,3-dicarboxylate is COC(=O)C1=C(C(=O)OC)N(c2ccc(Cl)c(Cl)c2)C(N)=C(C#N)C1c1ccccc1.
What is the InChIKey of dimethyl 6-amino-5-cyano-1-(3,4-dichlorophenyl)-4-phenyl-4H-pyridine-2,3-dicarboxylate?
The InChIKey is YIMWIJFFXMVBCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17Cl2N3O4/c1-30-21(28)18-17(12-6-4-3-5-7-12)14(11-25)20(26)27(19(18)22(29)31-2)13-8-9-15(23)16(24)10-13/h3-10,17H,26H2,1-2H3.
What are the key properties of dimethyl 6-amino-5-cyano-1-(3,4-dichlorophenyl)-4-phenyl-4H-pyridine-2,3-dicarboxylate?
dimethyl 6-amino-5-cyano-1-(3,4-dichlorophenyl)-4-phenyl-4H-pyridine-2,3-dicarboxylate has a molecular weight of 458.30 g/mol, XLogP of 3.89, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 6-amino-5-cyano-1-(3,4-dichlorophenyl)-4-phenyl-4H-pyridine-2,3-dicarboxylate is sourced from PubChem (CID 168600937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).