diethyl 6-amino-4-(4-bromophenyl)-5-cyano-1-(4-methoxyphenyl)-4H-pyridine-2,3-dicarboxylate

C25H24BrN3O5 — CID 137332329

IUPACdiethyl 6-amino-4-(4-bromophenyl)-5-cyano-1-(4-methoxyphenyl)-4H-pyridine-2,3-dicarboxylate
SMILESCCOC(=O)C1=C(C(=O)OCC)N(c2ccc(OC)cc2)C(N)=C(C#N)C1c1ccc(Br)cc1
InChIInChI=1S/C25H24BrN3O5/c1-4-33-24(30)21-20(15-6-8-16(26)9-7-15)19(14-27)23(28)29(22(21)25(31)34-5-2)17-10-12-18(32-3)13-11-17/h6-13,20H,4-5,28H2,1-3H3
InChIKeyXIABSYZJPJRXQS-UHFFFAOYSA-N
MW526.39 g/mol
LogP4.14
Rot. Bonds7

About diethyl 6-amino-4-(4-bromophenyl)-5-cyano-1-(4-methoxyphenyl)-4H-pyridine-2,3-dicarboxylate

diethyl 6-amino-4-(4-bromophenyl)-5-cyano-1-(4-methoxyphenyl)-4H-pyridine-2,3-dicarboxylate (PubChem CID 137332329) has the molecular formula C25H24BrN3O5 and a molecular weight of 526.39 g/mol. Its IUPAC name is diethyl 6-amino-4-(4-bromophenyl)-5-cyano-1-(4-methoxyphenyl)-4H-pyridine-2,3-dicarboxylate.

Molecular Properties

Compound Namediethyl 6-amino-4-(4-bromophenyl)-5-cyano-1-(4-methoxyphenyl)-4H-pyridine-2,3-dicarboxylate
PubChem CID137332329
Molecular FormulaC25H24BrN3O5
Molecular Weight526.39 g/mol
Exact Mass525.09
IUPAC Namediethyl 6-amino-4-(4-bromophenyl)-5-cyano-1-(4-methoxyphenyl)-4H-pyridine-2,3-dicarboxylate
SMILESCCOC(=O)C1=C(C(=O)OCC)N(c2ccc(OC)cc2)C(N)=C(C#N)C1c1ccc(Br)cc1
InChIInChI=1S/C25H24BrN3O5/c1-4-33-24(30)21-20(15-6-8-16(26)9-7-15)19(14-27)23(28)29(22(21)25(31)34-5-2)17-10-12-18(32-3)13-11-17/h6-13,20H,4-5,28H2,1-3H3
InChIKeyXIABSYZJPJRXQS-UHFFFAOYSA-N
XLogP4.14
TPSA114.88 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.39
LogP ≤ 54.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

diethyl 6-amino-5-cyano-1,4-bis(4-methoxyphenyl)-4H-pyridine-2,3-dicarboxylate
CID 137332333
diethyl 6-amino-1-(4-bromophenyl)-4-(2-chloro-7-methoxyquinolin-3-yl)-5-cyano-4H-pyridine-2,3-dicarboxylate
CID 137332342
diethyl 6-amino-1-[4-[2-amino-4-(2-bromophenyl)-3-cyano-5,6-bis(ethoxycarbonyl)-4H-pyridin-1-yl]phenyl]-4-(2-bromophenyl)-5-cyano-4H-pyridine-2,3-dicarboxylate
CID 139219448
ethyl (2S,7S)-5-amino-6-cyano-2-(2-methoxy-2-oxoethyl)-7-(4-methoxyphenyl)-3-oxo-7H-[1,3]thiazolo[3,2-a]pyridine-8-carboxylate
CID 2720439
diethyl 4-(4-bromophenyl)-1-(4-methoxyphenyl)-4H-pyridine-3,5-dicarboxylate
CID 12574229
2-amino-1-(4-bromophenyl)-4-(4-methoxyphenyl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 2845059
ethyl (4R)-6-amino-4-(4-bromophenyl)-5-cyano-2-ethyl-4H-pyran-3-carboxylate
CID 1068121
dimethyl 6-amino-5-cyano-1-[4-(3-methoxyphenoxy)phenyl]-4-phenyl-4H-pyridine-2,3-dicarboxylate
CID 168641735
dimethyl 6-amino-5-cyano-4-phenyl-1-[4-(4-phenylphenyl)phenyl]-4H-pyridine-2,3-dicarboxylate
CID 168641655
5-O-ethyl 2-O-methyl 1-(4-bromophenyl)-4-(4-methoxyphenyl)-6-methyl-4H-pyridine-2,5-dicarboxylate
CID 71723433
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

Frequently Asked Questions

What is the IUPAC name of diethyl 6-amino-4-(4-bromophenyl)-5-cyano-1-(4-methoxyphenyl)-4H-pyridine-2,3-dicarboxylate?
The IUPAC name of diethyl 6-amino-4-(4-bromophenyl)-5-cyano-1-(4-methoxyphenyl)-4H-pyridine-2,3-dicarboxylate (CID 137332329) is diethyl 6-amino-4-(4-bromophenyl)-5-cyano-1-(4-methoxyphenyl)-4H-pyridine-2,3-dicarboxylate.
What is the SMILES notation for diethyl 6-amino-4-(4-bromophenyl)-5-cyano-1-(4-methoxyphenyl)-4H-pyridine-2,3-dicarboxylate?
The canonical SMILES for diethyl 6-amino-4-(4-bromophenyl)-5-cyano-1-(4-methoxyphenyl)-4H-pyridine-2,3-dicarboxylate is CCOC(=O)C1=C(C(=O)OCC)N(c2ccc(OC)cc2)C(N)=C(C#N)C1c1ccc(Br)cc1.
What is the InChIKey of diethyl 6-amino-4-(4-bromophenyl)-5-cyano-1-(4-methoxyphenyl)-4H-pyridine-2,3-dicarboxylate?
The InChIKey is XIABSYZJPJRXQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24BrN3O5/c1-4-33-24(30)21-20(15-6-8-16(26)9-7-15)19(14-27)23(28)29(22(21)25(31)34-5-2)17-10-12-18(32-3)13-11-17/h6-13,20H,4-5,28H2,1-3H3.
What are the key properties of diethyl 6-amino-4-(4-bromophenyl)-5-cyano-1-(4-methoxyphenyl)-4H-pyridine-2,3-dicarboxylate?
diethyl 6-amino-4-(4-bromophenyl)-5-cyano-1-(4-methoxyphenyl)-4H-pyridine-2,3-dicarboxylate has a molecular weight of 526.39 g/mol, XLogP of 4.14, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 6-amino-4-(4-bromophenyl)-5-cyano-1-(4-methoxyphenyl)-4H-pyridine-2,3-dicarboxylate is sourced from PubChem (CID 137332329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).