dimethyl 6-amino-1-(3-chloro-2-methyl-4-nitrophenyl)-5-cyano-4-phenyl-4H-pyridine-2,3-dicarboxylate

C23H19ClN4O6 — CID 168642197

IUPACdimethyl 6-amino-1-(3-chloro-2-methyl-4-nitrophenyl)-5-cyano-4-phenyl-4H-pyridine-2,3-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)N(c2ccc([N+](=O)[O-])c(Cl)c2C)C(N)=C(C#N)C1c1ccccc1
InChIInChI=1S/C23H19ClN4O6/c1-12-15(9-10-16(19(12)24)28(31)32)27-20(23(30)34-3)18(22(29)33-2)17(14(11-25)21(27)26)13-7-5-4-6-8-13/h4-10,17H,26H2,1-3H3
InChIKeyKIBXHIOTJKEDMW-UHFFFAOYSA-N
MW482.88 g/mol
LogP3.45
Rot. Bonds5

About dimethyl 6-amino-1-(3-chloro-2-methyl-4-nitrophenyl)-5-cyano-4-phenyl-4H-pyridine-2,3-dicarboxylate

dimethyl 6-amino-1-(3-chloro-2-methyl-4-nitrophenyl)-5-cyano-4-phenyl-4H-pyridine-2,3-dicarboxylate (PubChem CID 168642197) has the molecular formula C23H19ClN4O6 and a molecular weight of 482.88 g/mol. Its IUPAC name is dimethyl 6-amino-1-(3-chloro-2-methyl-4-nitrophenyl)-5-cyano-4-phenyl-4H-pyridine-2,3-dicarboxylate.

Molecular Properties

Compound Namedimethyl 6-amino-1-(3-chloro-2-methyl-4-nitrophenyl)-5-cyano-4-phenyl-4H-pyridine-2,3-dicarboxylate
PubChem CID168642197
Molecular FormulaC23H19ClN4O6
Molecular Weight482.88 g/mol
Exact Mass482.10
IUPAC Namedimethyl 6-amino-1-(3-chloro-2-methyl-4-nitrophenyl)-5-cyano-4-phenyl-4H-pyridine-2,3-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)N(c2ccc([N+](=O)[O-])c(Cl)c2C)C(N)=C(C#N)C1c1ccccc1
InChIInChI=1S/C23H19ClN4O6/c1-12-15(9-10-16(19(12)24)28(31)32)27-20(23(30)34-3)18(22(29)33-2)17(14(11-25)21(27)26)13-7-5-4-6-8-13/h4-10,17H,26H2,1-3H3
InChIKeyKIBXHIOTJKEDMW-UHFFFAOYSA-N
XLogP3.45
TPSA148.79 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.88
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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

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Launch Full Analysis

Related Compounds

dimethyl 6-amino-5-cyano-1-(4-hydroxy-2-nitrophenyl)-4-phenyl-4H-pyridine-2,3-dicarboxylate
CID 168645826
dimethyl 6-amino-1-(5-carbamoyl-2-methyl-3-nitrophenyl)-5-cyano-4-phenyl-4H-pyridine-2,3-dicarboxylate
CID 168642925
dimethyl 6-amino-5-cyano-1-(5-nitroisoquinolin-8-yl)-4-phenyl-4H-pyridine-2,3-dicarboxylate
CID 168644204
dimethyl 6-amino-5-cyano-1-[2-nitro-5-(trifluoromethyl)phenyl]-4-phenyl-4H-pyridine-2,3-dicarboxylate
CID 168643479
dimethyl 6-amino-5-cyano-1-(2,3-dichloro-4-fluorophenyl)-4-phenyl-4H-pyridine-2,3-dicarboxylate
CID 168641576
dimethyl 6-amino-5-cyano-1-(5-ethoxy-2-nitrophenyl)-4-phenyl-4H-pyridine-2,3-dicarboxylate
CID 168641484
dimethyl 6-amino-1-(2-chloro-4-methylphenyl)-5-cyano-4-phenyl-4H-pyridine-2,3-dicarboxylate
CID 168600929
dimethyl 6-amino-5-cyano-1-[2-nitro-4-(trifluoromethylsulfonyl)phenyl]-4-phenyl-4H-pyridine-2,3-dicarboxylate
CID 168644832
dimethyl 6-amino-5-cyano-1-(6-nitro-1,3-benzodioxol-5-yl)-4-phenyl-4H-pyridine-2,3-dicarboxylate
CID 168643241
dimethyl 6-amino-1-(4-chloro-2-methoxycarbonylphenyl)-5-cyano-4-phenyl-4H-pyridine-2,3-dicarboxylate
CID 168645484
dimethyl 1-(3-acetamido-2,4-dimethylphenyl)-6-amino-5-cyano-4-phenyl-4H-pyridine-2,3-dicarboxylate
CID 168642911
dimethyl 6-amino-1-(4-bromo-2-chlorophenyl)-5-cyano-4-phenyl-4H-pyridine-2,3-dicarboxylate
CID 168600916

Frequently Asked Questions

What is the IUPAC name of dimethyl 6-amino-1-(3-chloro-2-methyl-4-nitrophenyl)-5-cyano-4-phenyl-4H-pyridine-2,3-dicarboxylate?
The IUPAC name of dimethyl 6-amino-1-(3-chloro-2-methyl-4-nitrophenyl)-5-cyano-4-phenyl-4H-pyridine-2,3-dicarboxylate (CID 168642197) is dimethyl 6-amino-1-(3-chloro-2-methyl-4-nitrophenyl)-5-cyano-4-phenyl-4H-pyridine-2,3-dicarboxylate.
What is the SMILES notation for dimethyl 6-amino-1-(3-chloro-2-methyl-4-nitrophenyl)-5-cyano-4-phenyl-4H-pyridine-2,3-dicarboxylate?
The canonical SMILES for dimethyl 6-amino-1-(3-chloro-2-methyl-4-nitrophenyl)-5-cyano-4-phenyl-4H-pyridine-2,3-dicarboxylate is COC(=O)C1=C(C(=O)OC)N(c2ccc([N+](=O)[O-])c(Cl)c2C)C(N)=C(C#N)C1c1ccccc1.
What is the InChIKey of dimethyl 6-amino-1-(3-chloro-2-methyl-4-nitrophenyl)-5-cyano-4-phenyl-4H-pyridine-2,3-dicarboxylate?
The InChIKey is KIBXHIOTJKEDMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19ClN4O6/c1-12-15(9-10-16(19(12)24)28(31)32)27-20(23(30)34-3)18(22(29)33-2)17(14(11-25)21(27)26)13-7-5-4-6-8-13/h4-10,17H,26H2,1-3H3.
What are the key properties of dimethyl 6-amino-1-(3-chloro-2-methyl-4-nitrophenyl)-5-cyano-4-phenyl-4H-pyridine-2,3-dicarboxylate?
dimethyl 6-amino-1-(3-chloro-2-methyl-4-nitrophenyl)-5-cyano-4-phenyl-4H-pyridine-2,3-dicarboxylate has a molecular weight of 482.88 g/mol, XLogP of 3.45, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 6-amino-1-(3-chloro-2-methyl-4-nitrophenyl)-5-cyano-4-phenyl-4H-pyridine-2,3-dicarboxylate is sourced from PubChem (CID 168642197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).