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

C22H17I2N3O4 — CID 168643021

IUPACdimethyl 6-amino-5-cyano-1-(3,5-diiodophenyl)-4-phenyl-4H-pyridine-2,3-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)N(c2cc(I)cc(I)c2)C(N)=C(C#N)C1c1ccccc1
InChIInChI=1S/C22H17I2N3O4/c1-30-21(28)18-17(12-6-4-3-5-7-12)16(11-25)20(26)27(19(18)22(29)31-2)15-9-13(23)8-14(24)10-15/h3-10,17H,26H2,1-2H3
InChIKeyQRRRMWGPZVSJRK-UHFFFAOYSA-N
MW641.20 g/mol
LogP3.79
Rot. Bonds4

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

dimethyl 6-amino-5-cyano-1-(3,5-diiodophenyl)-4-phenyl-4H-pyridine-2,3-dicarboxylate (PubChem CID 168643021) has the molecular formula C22H17I2N3O4 and a molecular weight of 641.20 g/mol. Its IUPAC name is dimethyl 6-amino-5-cyano-1-(3,5-diiodophenyl)-4-phenyl-4H-pyridine-2,3-dicarboxylate.

Molecular Properties

Compound Namedimethyl 6-amino-5-cyano-1-(3,5-diiodophenyl)-4-phenyl-4H-pyridine-2,3-dicarboxylate
PubChem CID168643021
Molecular FormulaC22H17I2N3O4
Molecular Weight641.20 g/mol
Exact Mass640.93
IUPAC Namedimethyl 6-amino-5-cyano-1-(3,5-diiodophenyl)-4-phenyl-4H-pyridine-2,3-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)N(c2cc(I)cc(I)c2)C(N)=C(C#N)C1c1ccccc1
InChIInChI=1S/C22H17I2N3O4/c1-30-21(28)18-17(12-6-4-3-5-7-12)16(11-25)20(26)27(19(18)22(29)31-2)15-9-13(23)8-14(24)10-15/h3-10,17H,26H2,1-2H3
InChIKeyQRRRMWGPZVSJRK-UHFFFAOYSA-N
XLogP3.79
TPSA105.65 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500641.20
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

dimethyl 6-amino-5-cyano-1-(3,5-dibromo-4-hydroxyphenyl)-4-phenyl-4H-pyridine-2,3-dicarboxylate
CID 168641590
dimethyl 6-amino-5-cyano-1-(4-iodo-3-methoxyphenyl)-4-phenyl-4H-pyridine-2,3-dicarboxylate
CID 168642685
dimethyl 6-amino-5-cyano-4-phenyl-1-[4-(4-phenylphenyl)phenyl]-4H-pyridine-2,3-dicarboxylate
CID 168641655
dimethyl 6-amino-5-cyano-1-(4-hydroxy-3,5-diphenylphenyl)-4-phenyl-4H-pyridine-2,3-dicarboxylate
CID 168645089
dimethyl 6-amino-5-cyano-1-(3,4-dichlorophenyl)-4-phenyl-4H-pyridine-2,3-dicarboxylate
CID 168600937
dimethyl 6-amino-1-(3-bromophenyl)-5-cyano-4-phenyl-4H-pyridine-2,3-dicarboxylate
CID 168600942
dimethyl 6-amino-1-(4-carbonochloridoylphenyl)-5-cyano-4-phenyl-4H-pyridine-2,3-dicarboxylate
CID 168644691
dimethyl 6-amino-1-[3,5-bis(propan-2-yloxycarbonyl)phenyl]-5-cyano-4-phenyl-4H-pyridine-2,3-dicarboxylate
CID 168645628
dimethyl 6-amino-5-cyano-1-(3-cyano-4-methylphenyl)-4-phenyl-4H-pyridine-2,3-dicarboxylate
CID 168641109
dimethyl 6-amino-1-(4-chloro-3-methoxycarbonylphenyl)-5-cyano-4-phenyl-4H-pyridine-2,3-dicarboxylate
CID 168641260
dimethyl 1-(3-acetylphenyl)-6-amino-5-cyano-4-phenyl-4H-pyridine-2,3-dicarboxylate
CID 168645874
[4-[2-amino-3-cyano-5,6-bis(methoxycarbonyl)-4-phenyl-4H-pyridin-1-yl]phenyl]boronic acid
CID 168641208

Frequently Asked Questions

What is the IUPAC name of dimethyl 6-amino-5-cyano-1-(3,5-diiodophenyl)-4-phenyl-4H-pyridine-2,3-dicarboxylate?
The IUPAC name of dimethyl 6-amino-5-cyano-1-(3,5-diiodophenyl)-4-phenyl-4H-pyridine-2,3-dicarboxylate (CID 168643021) is dimethyl 6-amino-5-cyano-1-(3,5-diiodophenyl)-4-phenyl-4H-pyridine-2,3-dicarboxylate.
What is the SMILES notation for dimethyl 6-amino-5-cyano-1-(3,5-diiodophenyl)-4-phenyl-4H-pyridine-2,3-dicarboxylate?
The canonical SMILES for dimethyl 6-amino-5-cyano-1-(3,5-diiodophenyl)-4-phenyl-4H-pyridine-2,3-dicarboxylate is COC(=O)C1=C(C(=O)OC)N(c2cc(I)cc(I)c2)C(N)=C(C#N)C1c1ccccc1.
What is the InChIKey of dimethyl 6-amino-5-cyano-1-(3,5-diiodophenyl)-4-phenyl-4H-pyridine-2,3-dicarboxylate?
The InChIKey is QRRRMWGPZVSJRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17I2N3O4/c1-30-21(28)18-17(12-6-4-3-5-7-12)16(11-25)20(26)27(19(18)22(29)31-2)15-9-13(23)8-14(24)10-15/h3-10,17H,26H2,1-2H3.
What are the key properties of dimethyl 6-amino-5-cyano-1-(3,5-diiodophenyl)-4-phenyl-4H-pyridine-2,3-dicarboxylate?
dimethyl 6-amino-5-cyano-1-(3,5-diiodophenyl)-4-phenyl-4H-pyridine-2,3-dicarboxylate has a molecular weight of 641.20 g/mol, XLogP of 3.79, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 6-amino-5-cyano-1-(3,5-diiodophenyl)-4-phenyl-4H-pyridine-2,3-dicarboxylate is sourced from PubChem (CID 168643021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).