diethyl 4-(4-bromophenyl)-1-[4-(dimethylamino)phenyl]-2,6-dimethyl-4H-pyridine-3,5-dicarboxylate

C27H31BrN2O4 — CID 3093646

IUPACdiethyl 4-(4-bromophenyl)-1-[4-(dimethylamino)phenyl]-2,6-dimethyl-4H-pyridine-3,5-dicarboxylate
SMILESCCOC(=O)C1=C(C)N(c2ccc(N(C)C)cc2)C(C)=C(C(=O)OCC)C1c1ccc(Br)cc1
InChIInChI=1S/C27H31BrN2O4/c1-7-33-26(31)23-17(3)30(22-15-13-21(14-16-22)29(5)6)18(4)24(27(32)34-8-2)25(23)19-9-11-20(28)12-10-19/h9-16,25H,7-8H2,1-6H3
InChIKeyAIXUYMZTCIRTLM-UHFFFAOYSA-N
MW527.46 g/mol
LogP5.79
Rot. Bonds7

About diethyl 4-(4-bromophenyl)-1-[4-(dimethylamino)phenyl]-2,6-dimethyl-4H-pyridine-3,5-dicarboxylate

diethyl 4-(4-bromophenyl)-1-[4-(dimethylamino)phenyl]-2,6-dimethyl-4H-pyridine-3,5-dicarboxylate (PubChem CID 3093646) has the molecular formula C27H31BrN2O4 and a molecular weight of 527.46 g/mol. Its IUPAC name is diethyl 4-(4-bromophenyl)-1-[4-(dimethylamino)phenyl]-2,6-dimethyl-4H-pyridine-3,5-dicarboxylate.

Molecular Properties

Compound Namediethyl 4-(4-bromophenyl)-1-[4-(dimethylamino)phenyl]-2,6-dimethyl-4H-pyridine-3,5-dicarboxylate
PubChem CID3093646
Molecular FormulaC27H31BrN2O4
Molecular Weight527.46 g/mol
Exact Mass526.15
IUPAC Namediethyl 4-(4-bromophenyl)-1-[4-(dimethylamino)phenyl]-2,6-dimethyl-4H-pyridine-3,5-dicarboxylate
SMILESCCOC(=O)C1=C(C)N(c2ccc(N(C)C)cc2)C(C)=C(C(=O)OCC)C1c1ccc(Br)cc1
InChIInChI=1S/C27H31BrN2O4/c1-7-33-26(31)23-17(3)30(22-15-13-21(14-16-22)29(5)6)18(4)24(27(32)34-8-2)25(23)19-9-11-20(28)12-10-19/h9-16,25H,7-8H2,1-6H3
InChIKeyAIXUYMZTCIRTLM-UHFFFAOYSA-N
XLogP5.79
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500527.46
LogP ≤ 55.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

Analyze diethyl 4-(4-bromophenyl)-1-[4-(dimethylamino)phenyl]-2,6-dimethyl-4H-pyridine-3,5-dicarboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of diethyl 4-(4-bromophenyl)-1-[4-(dimethylamino)phenyl]-2,6-dimethyl-4H-pyridine-3,5-dicarboxylate?
The IUPAC name of diethyl 4-(4-bromophenyl)-1-[4-(dimethylamino)phenyl]-2,6-dimethyl-4H-pyridine-3,5-dicarboxylate (CID 3093646) is diethyl 4-(4-bromophenyl)-1-[4-(dimethylamino)phenyl]-2,6-dimethyl-4H-pyridine-3,5-dicarboxylate.
What is the SMILES notation for diethyl 4-(4-bromophenyl)-1-[4-(dimethylamino)phenyl]-2,6-dimethyl-4H-pyridine-3,5-dicarboxylate?
The canonical SMILES for diethyl 4-(4-bromophenyl)-1-[4-(dimethylamino)phenyl]-2,6-dimethyl-4H-pyridine-3,5-dicarboxylate is CCOC(=O)C1=C(C)N(c2ccc(N(C)C)cc2)C(C)=C(C(=O)OCC)C1c1ccc(Br)cc1.
What is the InChIKey of diethyl 4-(4-bromophenyl)-1-[4-(dimethylamino)phenyl]-2,6-dimethyl-4H-pyridine-3,5-dicarboxylate?
The InChIKey is AIXUYMZTCIRTLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31BrN2O4/c1-7-33-26(31)23-17(3)30(22-15-13-21(14-16-22)29(5)6)18(4)24(27(32)34-8-2)25(23)19-9-11-20(28)12-10-19/h9-16,25H,7-8H2,1-6H3.
What are the key properties of diethyl 4-(4-bromophenyl)-1-[4-(dimethylamino)phenyl]-2,6-dimethyl-4H-pyridine-3,5-dicarboxylate?
diethyl 4-(4-bromophenyl)-1-[4-(dimethylamino)phenyl]-2,6-dimethyl-4H-pyridine-3,5-dicarboxylate has a molecular weight of 527.46 g/mol, XLogP of 5.79, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 4-(4-bromophenyl)-1-[4-(dimethylamino)phenyl]-2,6-dimethyl-4H-pyridine-3,5-dicarboxylate is sourced from PubChem (CID 3093646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).