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

C23H16Br2N4O4 — CID 168641145

IUPACdimethyl 6-amino-5-cyano-1-(2,4-dibromo-6-cyanophenyl)-4-phenyl-4H-pyridine-2,3-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)N(c2c(Br)cc(Br)cc2C#N)C(N)=C(C#N)C1c1ccccc1
InChIInChI=1S/C23H16Br2N4O4/c1-32-22(30)18-17(12-6-4-3-5-7-12)15(11-27)21(28)29(20(18)23(31)33-2)19-13(10-26)8-14(24)9-16(19)25/h3-9,17H,28H2,1-2H3
InChIKeyOAOAOPKPIQAUOZ-UHFFFAOYSA-N
MW572.21 g/mol
LogP3.98
Rot. Bonds4

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

dimethyl 6-amino-5-cyano-1-(2,4-dibromo-6-cyanophenyl)-4-phenyl-4H-pyridine-2,3-dicarboxylate (PubChem CID 168641145) has the molecular formula C23H16Br2N4O4 and a molecular weight of 572.21 g/mol. Its IUPAC name is dimethyl 6-amino-5-cyano-1-(2,4-dibromo-6-cyanophenyl)-4-phenyl-4H-pyridine-2,3-dicarboxylate.

Molecular Properties

Compound Namedimethyl 6-amino-5-cyano-1-(2,4-dibromo-6-cyanophenyl)-4-phenyl-4H-pyridine-2,3-dicarboxylate
PubChem CID168641145
Molecular FormulaC23H16Br2N4O4
Molecular Weight572.21 g/mol
Exact Mass569.95
IUPAC Namedimethyl 6-amino-5-cyano-1-(2,4-dibromo-6-cyanophenyl)-4-phenyl-4H-pyridine-2,3-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)N(c2c(Br)cc(Br)cc2C#N)C(N)=C(C#N)C1c1ccccc1
InChIInChI=1S/C23H16Br2N4O4/c1-32-22(30)18-17(12-6-4-3-5-7-12)15(11-27)21(28)29(20(18)23(31)33-2)19-13(10-26)8-14(24)9-16(19)25/h3-9,17H,28H2,1-2H3
InChIKeyOAOAOPKPIQAUOZ-UHFFFAOYSA-N
XLogP3.98
TPSA129.44 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500572.21
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze dimethyl 6-amino-5-cyano-1-(2,4-dibromo-6-cyanophenyl)-4-phenyl-4H-pyridine-2,3-dicarboxylate with MolForge

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Related Compounds

2-[2-amino-3-cyano-5,6-bis(methoxycarbonyl)-4-phenyl-4H-pyridin-1-yl]-3,5-dibromobenzoic acid
CID 168645504
dimethyl 6-amino-5-cyano-1-(2,4-dibromo-6-methoxyphenyl)-4-phenyl-4H-pyridine-2,3-dicarboxylate
CID 168642250
dimethyl 6-amino-5-cyano-4-phenyl-1-(2,4,6-tribromo-3-methylphenyl)-4H-pyridine-2,3-dicarboxylate
CID 168641522
dimethyl 6-amino-1-(2-bromo-4,6-difluorophenyl)-5-cyano-4-phenyl-4H-pyridine-2,3-dicarboxylate
CID 168600924
dimethyl 6-amino-1-(2-bromo-4-carbamoyl-6-nitrophenyl)-5-cyano-4-phenyl-4H-pyridine-2,3-dicarboxylate
CID 168642469
dimethyl 6-amino-1-(3-bromophenyl)-5-cyano-4-phenyl-4H-pyridine-2,3-dicarboxylate
CID 168600942
dimethyl 6-amino-5-cyano-1-(3,5-dibromo-4-hydroxyphenyl)-4-phenyl-4H-pyridine-2,3-dicarboxylate
CID 168641590
dimethyl 6-amino-5-cyano-4-phenyl-1-(2,3,5,6-tetrafluorophenyl)-4H-pyridine-2,3-dicarboxylate
CID 168641281
dimethyl 6-amino-1-(2-bromo-3,4,6-trifluorophenyl)-5-cyano-4-phenyl-4H-pyridine-2,3-dicarboxylate
CID 168645453
dimethyl 1-(4-acetyl-2-bromophenyl)-6-amino-5-cyano-4-phenyl-4H-pyridine-2,3-dicarboxylate
CID 168641625
dimethyl 1-(4-acetyl-2,6-dichlorophenyl)-6-amino-5-cyano-4-phenyl-4H-pyridine-2,3-dicarboxylate
CID 168641071
dimethyl 6-amino-1-(4-bromo-2-chlorophenyl)-5-cyano-4-phenyl-4H-pyridine-2,3-dicarboxylate
CID 168600916

Frequently Asked Questions

What is the IUPAC name of dimethyl 6-amino-5-cyano-1-(2,4-dibromo-6-cyanophenyl)-4-phenyl-4H-pyridine-2,3-dicarboxylate?
The IUPAC name of dimethyl 6-amino-5-cyano-1-(2,4-dibromo-6-cyanophenyl)-4-phenyl-4H-pyridine-2,3-dicarboxylate (CID 168641145) is dimethyl 6-amino-5-cyano-1-(2,4-dibromo-6-cyanophenyl)-4-phenyl-4H-pyridine-2,3-dicarboxylate.
What is the SMILES notation for dimethyl 6-amino-5-cyano-1-(2,4-dibromo-6-cyanophenyl)-4-phenyl-4H-pyridine-2,3-dicarboxylate?
The canonical SMILES for dimethyl 6-amino-5-cyano-1-(2,4-dibromo-6-cyanophenyl)-4-phenyl-4H-pyridine-2,3-dicarboxylate is COC(=O)C1=C(C(=O)OC)N(c2c(Br)cc(Br)cc2C#N)C(N)=C(C#N)C1c1ccccc1.
What is the InChIKey of dimethyl 6-amino-5-cyano-1-(2,4-dibromo-6-cyanophenyl)-4-phenyl-4H-pyridine-2,3-dicarboxylate?
The InChIKey is OAOAOPKPIQAUOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16Br2N4O4/c1-32-22(30)18-17(12-6-4-3-5-7-12)15(11-27)21(28)29(20(18)23(31)33-2)19-13(10-26)8-14(24)9-16(19)25/h3-9,17H,28H2,1-2H3.
What are the key properties of dimethyl 6-amino-5-cyano-1-(2,4-dibromo-6-cyanophenyl)-4-phenyl-4H-pyridine-2,3-dicarboxylate?
dimethyl 6-amino-5-cyano-1-(2,4-dibromo-6-cyanophenyl)-4-phenyl-4H-pyridine-2,3-dicarboxylate has a molecular weight of 572.21 g/mol, XLogP of 3.98, 4 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-(2,4-dibromo-6-cyanophenyl)-4-phenyl-4H-pyridine-2,3-dicarboxylate is sourced from PubChem (CID 168641145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).