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

C24H22N4O5 — CID 168641372

IUPACdimethyl 1-(4-acetamidophenyl)-6-amino-5-cyano-4-phenyl-4H-pyridine-2,3-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)N(c2ccc(NC(C)=O)cc2)C(N)=C(C#N)C1c1ccccc1
InChIInChI=1S/C24H22N4O5/c1-14(29)27-16-9-11-17(12-10-16)28-21(24(31)33-3)20(23(30)32-2)19(18(13-25)22(28)26)15-7-5-4-6-8-15/h4-12,19H,26H2,1-3H3,(H,27,29)
InChIKeySQPLWBBPDTZOSA-UHFFFAOYSA-N
MW446.46 g/mol
LogP2.54
Rot. Bonds5

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

dimethyl 1-(4-acetamidophenyl)-6-amino-5-cyano-4-phenyl-4H-pyridine-2,3-dicarboxylate (PubChem CID 168641372) has the molecular formula C24H22N4O5 and a molecular weight of 446.46 g/mol. Its IUPAC name is dimethyl 1-(4-acetamidophenyl)-6-amino-5-cyano-4-phenyl-4H-pyridine-2,3-dicarboxylate.

Molecular Properties

Compound Namedimethyl 1-(4-acetamidophenyl)-6-amino-5-cyano-4-phenyl-4H-pyridine-2,3-dicarboxylate
PubChem CID168641372
Molecular FormulaC24H22N4O5
Molecular Weight446.46 g/mol
Exact Mass446.16
IUPAC Namedimethyl 1-(4-acetamidophenyl)-6-amino-5-cyano-4-phenyl-4H-pyridine-2,3-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)N(c2ccc(NC(C)=O)cc2)C(N)=C(C#N)C1c1ccccc1
InChIInChI=1S/C24H22N4O5/c1-14(29)27-16-9-11-17(12-10-16)28-21(24(31)33-3)20(23(30)32-2)19(18(13-25)22(28)26)15-7-5-4-6-8-15/h4-12,19H,26H2,1-3H3,(H,27,29)
InChIKeySQPLWBBPDTZOSA-UHFFFAOYSA-N
XLogP2.54
TPSA134.75 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.46
LogP ≤ 52.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

dimethyl 6-amino-5-cyano-4-phenyl-1-[4-(4-phenylphenyl)phenyl]-4H-pyridine-2,3-dicarboxylate
CID 168641655
dimethyl 6-amino-1-(4-carbonochloridoylphenyl)-5-cyano-4-phenyl-4H-pyridine-2,3-dicarboxylate
CID 168644691
[4-[2-amino-3-cyano-5,6-bis(methoxycarbonyl)-4-phenyl-4H-pyridin-1-yl]phenyl]boronic acid
CID 168641208
dimethyl 6-amino-5-cyano-1-(4-methylsulfonylphenyl)-4-phenyl-4H-pyridine-2,3-dicarboxylate
CID 168600898
dimethyl 6-amino-5-cyano-4-phenyl-1-[4-(2-phenylpropan-2-yl)phenyl]-4H-pyridine-2,3-dicarboxylate
CID 168645333
2-[4-[2-amino-3-cyano-5,6-bis(methoxycarbonyl)-4-phenyl-4H-pyridin-1-yl]phenyl]acetic acid
CID 168645795
dimethyl 6-amino-5-cyano-1-(3,4-dichlorophenyl)-4-phenyl-4H-pyridine-2,3-dicarboxylate
CID 168600937
dimethyl 6-amino-1-[4-[(2-chloro-4,5-difluorobenzoyl)amino]phenyl]-5-cyano-4-phenyl-4H-pyridine-2,3-dicarboxylate
CID 168644127
dimethyl 6-amino-1-[4-[benzoyl(methyl)amino]phenyl]-5-cyano-4-phenyl-4H-pyridine-2,3-dicarboxylate
CID 168644459
dimethyl 6-amino-5-cyano-1-[4-(4-methylpiperazin-1-yl)phenyl]-4-phenyl-4H-pyridine-2,3-dicarboxylate
CID 168641225
dimethyl 6-amino-5-cyano-1-(3,5-diiodophenyl)-4-phenyl-4H-pyridine-2,3-dicarboxylate
CID 168643021
dimethyl 6-amino-5-cyano-1-(3-cyano-4-methylphenyl)-4-phenyl-4H-pyridine-2,3-dicarboxylate
CID 168641109

Frequently Asked Questions

What is the IUPAC name of dimethyl 1-(4-acetamidophenyl)-6-amino-5-cyano-4-phenyl-4H-pyridine-2,3-dicarboxylate?
The IUPAC name of dimethyl 1-(4-acetamidophenyl)-6-amino-5-cyano-4-phenyl-4H-pyridine-2,3-dicarboxylate (CID 168641372) is dimethyl 1-(4-acetamidophenyl)-6-amino-5-cyano-4-phenyl-4H-pyridine-2,3-dicarboxylate.
What is the SMILES notation for dimethyl 1-(4-acetamidophenyl)-6-amino-5-cyano-4-phenyl-4H-pyridine-2,3-dicarboxylate?
The canonical SMILES for dimethyl 1-(4-acetamidophenyl)-6-amino-5-cyano-4-phenyl-4H-pyridine-2,3-dicarboxylate is COC(=O)C1=C(C(=O)OC)N(c2ccc(NC(C)=O)cc2)C(N)=C(C#N)C1c1ccccc1.
What is the InChIKey of dimethyl 1-(4-acetamidophenyl)-6-amino-5-cyano-4-phenyl-4H-pyridine-2,3-dicarboxylate?
The InChIKey is SQPLWBBPDTZOSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22N4O5/c1-14(29)27-16-9-11-17(12-10-16)28-21(24(31)33-3)20(23(30)32-2)19(18(13-25)22(28)26)15-7-5-4-6-8-15/h4-12,19H,26H2,1-3H3,(H,27,29).
What are the key properties of dimethyl 1-(4-acetamidophenyl)-6-amino-5-cyano-4-phenyl-4H-pyridine-2,3-dicarboxylate?
dimethyl 1-(4-acetamidophenyl)-6-amino-5-cyano-4-phenyl-4H-pyridine-2,3-dicarboxylate has a molecular weight of 446.46 g/mol, XLogP of 2.54, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 1-(4-acetamidophenyl)-6-amino-5-cyano-4-phenyl-4H-pyridine-2,3-dicarboxylate is sourced from PubChem (CID 168641372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).