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

C23H18Br3N3O4 — CID 168641522

IUPACdimethyl 6-amino-5-cyano-4-phenyl-1-(2,4,6-tribromo-3-methylphenyl)-4H-pyridine-2,3-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)N(c2c(Br)cc(Br)c(C)c2Br)C(N)=C(C#N)C1c1ccccc1
InChIInChI=1S/C23H18Br3N3O4/c1-11-14(24)9-15(25)19(18(11)26)29-20(23(31)33-3)17(22(30)32-2)16(13(10-27)21(29)28)12-7-5-4-6-8-12/h4-9,16H,28H2,1-3H3
InChIKeyFEOMBLDLSVGFPI-UHFFFAOYSA-N
MW640.13 g/mol
LogP5.18
Rot. Bonds4

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

dimethyl 6-amino-5-cyano-4-phenyl-1-(2,4,6-tribromo-3-methylphenyl)-4H-pyridine-2,3-dicarboxylate (PubChem CID 168641522) has the molecular formula C23H18Br3N3O4 and a molecular weight of 640.13 g/mol. Its IUPAC name is dimethyl 6-amino-5-cyano-4-phenyl-1-(2,4,6-tribromo-3-methylphenyl)-4H-pyridine-2,3-dicarboxylate.

Molecular Properties

Compound Namedimethyl 6-amino-5-cyano-4-phenyl-1-(2,4,6-tribromo-3-methylphenyl)-4H-pyridine-2,3-dicarboxylate
PubChem CID168641522
Molecular FormulaC23H18Br3N3O4
Molecular Weight640.13 g/mol
Exact Mass636.88
IUPAC Namedimethyl 6-amino-5-cyano-4-phenyl-1-(2,4,6-tribromo-3-methylphenyl)-4H-pyridine-2,3-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)N(c2c(Br)cc(Br)c(C)c2Br)C(N)=C(C#N)C1c1ccccc1
InChIInChI=1S/C23H18Br3N3O4/c1-11-14(24)9-15(25)19(18(11)26)29-20(23(31)33-3)17(22(30)32-2)16(13(10-27)21(29)28)12-7-5-4-6-8-12/h4-9,16H,28H2,1-3H3
InChIKeyFEOMBLDLSVGFPI-UHFFFAOYSA-N
XLogP5.18
TPSA105.65 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500640.13
LogP ≤ 55.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

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Related Compounds

dimethyl 6-amino-5-cyano-1-(2,4-dibromo-6-cyanophenyl)-4-phenyl-4H-pyridine-2,3-dicarboxylate
CID 168641145
dimethyl 6-amino-1-(2-bromo-6-chloro-3,4-dimethylphenyl)-5-cyano-4-phenyl-4H-pyridine-2,3-dicarboxylate
CID 168644303
2-[2-amino-3-cyano-5,6-bis(methoxycarbonyl)-4-phenyl-4H-pyridin-1-yl]-3,5-dibromobenzoic acid
CID 168645504
dimethyl 6-amino-1-(2-bromo-4,6-difluorophenyl)-5-cyano-4-phenyl-4H-pyridine-2,3-dicarboxylate
CID 168600924
dimethyl 6-amino-5-cyano-1-(2,4-dibromo-6-methoxyphenyl)-4-phenyl-4H-pyridine-2,3-dicarboxylate
CID 168642250
dimethyl 6-amino-1-(2-bromo-3,4,6-trifluorophenyl)-5-cyano-4-phenyl-4H-pyridine-2,3-dicarboxylate
CID 168645453
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-5-fluoro-4-methylphenyl)-5-cyano-4-phenyl-4H-pyridine-2,3-dicarboxylate
CID 168641607
dimethyl 6-amino-1-(3-bromophenyl)-5-cyano-4-phenyl-4H-pyridine-2,3-dicarboxylate
CID 168600942
dimethyl 6-amino-1-(2-bromo-6-chloro-3-methoxyphenyl)-5-cyano-4-phenyl-4H-pyridine-2,3-dicarboxylate
CID 168643081
dimethyl 6-amino-1-(2-bromo-4-carbamoyl-6-nitrophenyl)-5-cyano-4-phenyl-4H-pyridine-2,3-dicarboxylate
CID 168642469

Frequently Asked Questions

What is the IUPAC name of dimethyl 6-amino-5-cyano-4-phenyl-1-(2,4,6-tribromo-3-methylphenyl)-4H-pyridine-2,3-dicarboxylate?
The IUPAC name of dimethyl 6-amino-5-cyano-4-phenyl-1-(2,4,6-tribromo-3-methylphenyl)-4H-pyridine-2,3-dicarboxylate (CID 168641522) is dimethyl 6-amino-5-cyano-4-phenyl-1-(2,4,6-tribromo-3-methylphenyl)-4H-pyridine-2,3-dicarboxylate.
What is the SMILES notation for dimethyl 6-amino-5-cyano-4-phenyl-1-(2,4,6-tribromo-3-methylphenyl)-4H-pyridine-2,3-dicarboxylate?
The canonical SMILES for dimethyl 6-amino-5-cyano-4-phenyl-1-(2,4,6-tribromo-3-methylphenyl)-4H-pyridine-2,3-dicarboxylate is COC(=O)C1=C(C(=O)OC)N(c2c(Br)cc(Br)c(C)c2Br)C(N)=C(C#N)C1c1ccccc1.
What is the InChIKey of dimethyl 6-amino-5-cyano-4-phenyl-1-(2,4,6-tribromo-3-methylphenyl)-4H-pyridine-2,3-dicarboxylate?
The InChIKey is FEOMBLDLSVGFPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18Br3N3O4/c1-11-14(24)9-15(25)19(18(11)26)29-20(23(31)33-3)17(22(30)32-2)16(13(10-27)21(29)28)12-7-5-4-6-8-12/h4-9,16H,28H2,1-3H3.
What are the key properties of dimethyl 6-amino-5-cyano-4-phenyl-1-(2,4,6-tribromo-3-methylphenyl)-4H-pyridine-2,3-dicarboxylate?
dimethyl 6-amino-5-cyano-4-phenyl-1-(2,4,6-tribromo-3-methylphenyl)-4H-pyridine-2,3-dicarboxylate has a molecular weight of 640.13 g/mol, XLogP of 5.18, 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-4-phenyl-1-(2,4,6-tribromo-3-methylphenyl)-4H-pyridine-2,3-dicarboxylate is sourced from PubChem (CID 168641522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).