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

C23H20BrN3O4 — CID 139222655

IUPACdimethyl 6-amino-4-(4-bromophenyl)-5-cyano-1-(4-methylphenyl)-4H-pyridine-2,3-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)N(c2ccc(C)cc2)C(N)=C(C#N)C1c1ccc(Br)cc1
InChIInChI=1S/C23H20BrN3O4/c1-13-4-10-16(11-5-13)27-20(23(29)31-3)19(22(28)30-2)18(17(12-25)21(27)26)14-6-8-15(24)9-7-14/h4-11,18H,26H2,1-3H3
InChIKeyQZFSXZOGQLEELR-UHFFFAOYSA-N
MW482.33 g/mol
LogP3.66
Rot. Bonds4

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

dimethyl 6-amino-4-(4-bromophenyl)-5-cyano-1-(4-methylphenyl)-4H-pyridine-2,3-dicarboxylate (PubChem CID 139222655) has the molecular formula C23H20BrN3O4 and a molecular weight of 482.33 g/mol. Its IUPAC name is dimethyl 6-amino-4-(4-bromophenyl)-5-cyano-1-(4-methylphenyl)-4H-pyridine-2,3-dicarboxylate.

Molecular Properties

Compound Namedimethyl 6-amino-4-(4-bromophenyl)-5-cyano-1-(4-methylphenyl)-4H-pyridine-2,3-dicarboxylate
PubChem CID139222655
Molecular FormulaC23H20BrN3O4
Molecular Weight482.33 g/mol
Exact Mass481.06
IUPAC Namedimethyl 6-amino-4-(4-bromophenyl)-5-cyano-1-(4-methylphenyl)-4H-pyridine-2,3-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)N(c2ccc(C)cc2)C(N)=C(C#N)C1c1ccc(Br)cc1
InChIInChI=1S/C23H20BrN3O4/c1-13-4-10-16(11-5-13)27-20(23(29)31-3)19(22(28)30-2)18(17(12-25)21(27)26)14-6-8-15(24)9-7-14/h4-11,18H,26H2,1-3H3
InChIKeyQZFSXZOGQLEELR-UHFFFAOYSA-N
XLogP3.66
TPSA105.65 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.33
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of dimethyl 6-amino-4-(4-bromophenyl)-5-cyano-1-(4-methylphenyl)-4H-pyridine-2,3-dicarboxylate?
The IUPAC name of dimethyl 6-amino-4-(4-bromophenyl)-5-cyano-1-(4-methylphenyl)-4H-pyridine-2,3-dicarboxylate (CID 139222655) is dimethyl 6-amino-4-(4-bromophenyl)-5-cyano-1-(4-methylphenyl)-4H-pyridine-2,3-dicarboxylate.
What is the SMILES notation for dimethyl 6-amino-4-(4-bromophenyl)-5-cyano-1-(4-methylphenyl)-4H-pyridine-2,3-dicarboxylate?
The canonical SMILES for dimethyl 6-amino-4-(4-bromophenyl)-5-cyano-1-(4-methylphenyl)-4H-pyridine-2,3-dicarboxylate is COC(=O)C1=C(C(=O)OC)N(c2ccc(C)cc2)C(N)=C(C#N)C1c1ccc(Br)cc1.
What is the InChIKey of dimethyl 6-amino-4-(4-bromophenyl)-5-cyano-1-(4-methylphenyl)-4H-pyridine-2,3-dicarboxylate?
The InChIKey is QZFSXZOGQLEELR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20BrN3O4/c1-13-4-10-16(11-5-13)27-20(23(29)31-3)19(22(28)30-2)18(17(12-25)21(27)26)14-6-8-15(24)9-7-14/h4-11,18H,26H2,1-3H3.
What are the key properties of dimethyl 6-amino-4-(4-bromophenyl)-5-cyano-1-(4-methylphenyl)-4H-pyridine-2,3-dicarboxylate?
dimethyl 6-amino-4-(4-bromophenyl)-5-cyano-1-(4-methylphenyl)-4H-pyridine-2,3-dicarboxylate has a molecular weight of 482.33 g/mol, XLogP of 3.66, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 6-amino-4-(4-bromophenyl)-5-cyano-1-(4-methylphenyl)-4H-pyridine-2,3-dicarboxylate is sourced from PubChem (CID 139222655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).