dimethyl 6-amino-1-(4-bromo-2-propan-2-ylphenyl)-5-cyano-4-phenyl-4H-pyridine-2,3-dicarboxylate

C25H24BrN3O4 — CID 168642266

IUPACdimethyl 6-amino-1-(4-bromo-2-propan-2-ylphenyl)-5-cyano-4-phenyl-4H-pyridine-2,3-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)N(c2ccc(Br)cc2C(C)C)C(N)=C(C#N)C1c1ccccc1
InChIInChI=1S/C25H24BrN3O4/c1-14(2)17-12-16(26)10-11-19(17)29-22(25(31)33-4)21(24(30)32-3)20(18(13-27)23(29)28)15-8-6-5-7-9-15/h5-12,14,20H,28H2,1-4H3
InChIKeyASTQFUORAFBWRZ-UHFFFAOYSA-N
MW510.39 g/mol
LogP4.47
Rot. Bonds5

About dimethyl 6-amino-1-(4-bromo-2-propan-2-ylphenyl)-5-cyano-4-phenyl-4H-pyridine-2,3-dicarboxylate

dimethyl 6-amino-1-(4-bromo-2-propan-2-ylphenyl)-5-cyano-4-phenyl-4H-pyridine-2,3-dicarboxylate (PubChem CID 168642266) has the molecular formula C25H24BrN3O4 and a molecular weight of 510.39 g/mol. Its IUPAC name is dimethyl 6-amino-1-(4-bromo-2-propan-2-ylphenyl)-5-cyano-4-phenyl-4H-pyridine-2,3-dicarboxylate.

Molecular Properties

Compound Namedimethyl 6-amino-1-(4-bromo-2-propan-2-ylphenyl)-5-cyano-4-phenyl-4H-pyridine-2,3-dicarboxylate
PubChem CID168642266
Molecular FormulaC25H24BrN3O4
Molecular Weight510.39 g/mol
Exact Mass509.10
IUPAC Namedimethyl 6-amino-1-(4-bromo-2-propan-2-ylphenyl)-5-cyano-4-phenyl-4H-pyridine-2,3-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)N(c2ccc(Br)cc2C(C)C)C(N)=C(C#N)C1c1ccccc1
InChIInChI=1S/C25H24BrN3O4/c1-14(2)17-12-16(26)10-11-19(17)29-22(25(31)33-4)21(24(30)32-3)20(18(13-27)23(29)28)15-8-6-5-7-9-15/h5-12,14,20H,28H2,1-4H3
InChIKeyASTQFUORAFBWRZ-UHFFFAOYSA-N
XLogP4.47
TPSA105.65 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.39
LogP ≤ 54.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

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Related Compounds

dimethyl 6-amino-1-(4-bromo-2-chlorophenyl)-5-cyano-4-phenyl-4H-pyridine-2,3-dicarboxylate
CID 168600916
dimethyl 6-amino-5-cyano-4-phenyl-1-[2,4,6-tri(propan-2-yl)phenyl]-4H-pyridine-2,3-dicarboxylate
CID 168645068
dimethyl 6-amino-1-(3-bromophenyl)-5-cyano-4-phenyl-4H-pyridine-2,3-dicarboxylate
CID 168600942
dimethyl 6-amino-1-[4-bromo-2-(pyridine-2-carbonyl)phenyl]-5-cyano-4-phenyl-4H-pyridine-2,3-dicarboxylate
CID 168641308
dimethyl 1-(4-acetyl-2-bromophenyl)-6-amino-5-cyano-4-phenyl-4H-pyridine-2,3-dicarboxylate
CID 168641625
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-(2-chloro-4-methylphenyl)-5-cyano-4-phenyl-4H-pyridine-2,3-dicarboxylate
CID 168600929
dimethyl 6-amino-1-(4-chloro-2-methoxycarbonylphenyl)-5-cyano-4-phenyl-4H-pyridine-2,3-dicarboxylate
CID 168645484
dimethyl 6-amino-5-cyano-1-(2,4-dibromo-6-cyanophenyl)-4-phenyl-4H-pyridine-2,3-dicarboxylate
CID 168641145
dimethyl 6-amino-5-cyano-1-(2-ethylphenyl)-4-phenyl-4H-pyridine-2,3-dicarboxylate
CID 168643443
dimethyl 6-amino-1-[4-bromo-2-[2,6-difluoro-4-(trifluoromethyl)phenoxy]phenyl]-5-cyano-4-phenyl-4H-pyridine-2,3-dicarboxylate
CID 168645410
dimethyl 6-amino-5-cyano-1-(4-methoxy-2-methoxycarbonylphenyl)-4-phenyl-4H-pyridine-2,3-dicarboxylate
CID 168641452

Frequently Asked Questions

What is the IUPAC name of dimethyl 6-amino-1-(4-bromo-2-propan-2-ylphenyl)-5-cyano-4-phenyl-4H-pyridine-2,3-dicarboxylate?
The IUPAC name of dimethyl 6-amino-1-(4-bromo-2-propan-2-ylphenyl)-5-cyano-4-phenyl-4H-pyridine-2,3-dicarboxylate (CID 168642266) is dimethyl 6-amino-1-(4-bromo-2-propan-2-ylphenyl)-5-cyano-4-phenyl-4H-pyridine-2,3-dicarboxylate.
What is the SMILES notation for dimethyl 6-amino-1-(4-bromo-2-propan-2-ylphenyl)-5-cyano-4-phenyl-4H-pyridine-2,3-dicarboxylate?
The canonical SMILES for dimethyl 6-amino-1-(4-bromo-2-propan-2-ylphenyl)-5-cyano-4-phenyl-4H-pyridine-2,3-dicarboxylate is COC(=O)C1=C(C(=O)OC)N(c2ccc(Br)cc2C(C)C)C(N)=C(C#N)C1c1ccccc1.
What is the InChIKey of dimethyl 6-amino-1-(4-bromo-2-propan-2-ylphenyl)-5-cyano-4-phenyl-4H-pyridine-2,3-dicarboxylate?
The InChIKey is ASTQFUORAFBWRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24BrN3O4/c1-14(2)17-12-16(26)10-11-19(17)29-22(25(31)33-4)21(24(30)32-3)20(18(13-27)23(29)28)15-8-6-5-7-9-15/h5-12,14,20H,28H2,1-4H3.
What are the key properties of dimethyl 6-amino-1-(4-bromo-2-propan-2-ylphenyl)-5-cyano-4-phenyl-4H-pyridine-2,3-dicarboxylate?
dimethyl 6-amino-1-(4-bromo-2-propan-2-ylphenyl)-5-cyano-4-phenyl-4H-pyridine-2,3-dicarboxylate has a molecular weight of 510.39 g/mol, XLogP of 4.47, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 6-amino-1-(4-bromo-2-propan-2-ylphenyl)-5-cyano-4-phenyl-4H-pyridine-2,3-dicarboxylate is sourced from PubChem (CID 168642266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).