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

C25H26N4O4 — CID 168642026

IUPACdimethyl 6-amino-5-cyano-1-[5-(dimethylamino)-2-methylphenyl]-4-phenyl-4H-pyridine-2,3-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)N(c2cc(N(C)C)ccc2C)C(N)=C(C#N)C1c1ccccc1
InChIInChI=1S/C25H26N4O4/c1-15-11-12-17(28(2)3)13-19(15)29-22(25(31)33-5)21(24(30)32-4)20(18(14-26)23(29)27)16-9-7-6-8-10-16/h6-13,20H,27H2,1-5H3
InChIKeyQXJBDQQUMVKRKH-UHFFFAOYSA-N
MW446.51 g/mol
LogP2.96
Rot. Bonds5

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

dimethyl 6-amino-5-cyano-1-[5-(dimethylamino)-2-methylphenyl]-4-phenyl-4H-pyridine-2,3-dicarboxylate (PubChem CID 168642026) has the molecular formula C25H26N4O4 and a molecular weight of 446.51 g/mol. Its IUPAC name is dimethyl 6-amino-5-cyano-1-[5-(dimethylamino)-2-methylphenyl]-4-phenyl-4H-pyridine-2,3-dicarboxylate.

Molecular Properties

Compound Namedimethyl 6-amino-5-cyano-1-[5-(dimethylamino)-2-methylphenyl]-4-phenyl-4H-pyridine-2,3-dicarboxylate
PubChem CID168642026
Molecular FormulaC25H26N4O4
Molecular Weight446.51 g/mol
Exact Mass446.20
IUPAC Namedimethyl 6-amino-5-cyano-1-[5-(dimethylamino)-2-methylphenyl]-4-phenyl-4H-pyridine-2,3-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)N(c2cc(N(C)C)ccc2C)C(N)=C(C#N)C1c1ccccc1
InChIInChI=1S/C25H26N4O4/c1-15-11-12-17(28(2)3)13-19(15)29-22(25(31)33-5)21(24(30)32-4)20(18(14-26)23(29)27)16-9-7-6-8-10-16/h6-13,20H,27H2,1-5H3
InChIKeyQXJBDQQUMVKRKH-UHFFFAOYSA-N
XLogP2.96
TPSA108.89 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.51
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

dimethyl 6-amino-5-cyano-1-[2-methyl-5-(trifluoromethylsulfanyl)phenyl]-4-phenyl-4H-pyridine-2,3-dicarboxylate
CID 168643495
dimethyl 6-amino-5-cyano-1-[4-[[4-(dimethylamino)phenyl]diazenyl]phenyl]-4-phenyl-4H-pyridine-2,3-dicarboxylate
CID 168643092
dimethyl 6-amino-5-cyano-1-(3-cyano-4-methylphenyl)-4-phenyl-4H-pyridine-2,3-dicarboxylate
CID 168641109
dimethyl 1-(3-acetamido-2,4-dimethylphenyl)-6-amino-5-cyano-4-phenyl-4H-pyridine-2,3-dicarboxylate
CID 168642911
dimethyl 6-amino-1-(2-bromo-5-fluoro-4-methylphenyl)-5-cyano-4-phenyl-4H-pyridine-2,3-dicarboxylate
CID 168641607
dimethyl 6-amino-5-cyano-1-(2-ethylphenyl)-4-phenyl-4H-pyridine-2,3-dicarboxylate
CID 168643443
dimethyl 6-amino-1-(2-chloro-4-methylphenyl)-5-cyano-4-phenyl-4H-pyridine-2,3-dicarboxylate
CID 168600929
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-(2-methoxy-5-methyl-4-phenylphenyl)-4-phenyl-4H-pyridine-2,3-dicarboxylate
CID 168641356
dimethyl 6-amino-5-cyano-1-[2-fluoro-5-methyl-4-(trifluoromethyl)phenyl]-4-phenyl-4H-pyridine-2,3-dicarboxylate
CID 168643026
dimethyl 6-amino-1-(4-chloro-2-methoxycarbonylphenyl)-5-cyano-4-phenyl-4H-pyridine-2,3-dicarboxylate
CID 168645484
dimethyl 6-amino-1-[4-[benzoyl(methyl)amino]phenyl]-5-cyano-4-phenyl-4H-pyridine-2,3-dicarboxylate
CID 168644459

Frequently Asked Questions

What is the IUPAC name of dimethyl 6-amino-5-cyano-1-[5-(dimethylamino)-2-methylphenyl]-4-phenyl-4H-pyridine-2,3-dicarboxylate?
The IUPAC name of dimethyl 6-amino-5-cyano-1-[5-(dimethylamino)-2-methylphenyl]-4-phenyl-4H-pyridine-2,3-dicarboxylate (CID 168642026) is dimethyl 6-amino-5-cyano-1-[5-(dimethylamino)-2-methylphenyl]-4-phenyl-4H-pyridine-2,3-dicarboxylate.
What is the SMILES notation for dimethyl 6-amino-5-cyano-1-[5-(dimethylamino)-2-methylphenyl]-4-phenyl-4H-pyridine-2,3-dicarboxylate?
The canonical SMILES for dimethyl 6-amino-5-cyano-1-[5-(dimethylamino)-2-methylphenyl]-4-phenyl-4H-pyridine-2,3-dicarboxylate is COC(=O)C1=C(C(=O)OC)N(c2cc(N(C)C)ccc2C)C(N)=C(C#N)C1c1ccccc1.
What is the InChIKey of dimethyl 6-amino-5-cyano-1-[5-(dimethylamino)-2-methylphenyl]-4-phenyl-4H-pyridine-2,3-dicarboxylate?
The InChIKey is QXJBDQQUMVKRKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N4O4/c1-15-11-12-17(28(2)3)13-19(15)29-22(25(31)33-5)21(24(30)32-4)20(18(14-26)23(29)27)16-9-7-6-8-10-16/h6-13,20H,27H2,1-5H3.
What are the key properties of dimethyl 6-amino-5-cyano-1-[5-(dimethylamino)-2-methylphenyl]-4-phenyl-4H-pyridine-2,3-dicarboxylate?
dimethyl 6-amino-5-cyano-1-[5-(dimethylamino)-2-methylphenyl]-4-phenyl-4H-pyridine-2,3-dicarboxylate has a molecular weight of 446.51 g/mol, XLogP of 2.96, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 6-amino-5-cyano-1-[5-(dimethylamino)-2-methylphenyl]-4-phenyl-4H-pyridine-2,3-dicarboxylate is sourced from PubChem (CID 168642026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).