dimethyl 6-amino-1-[4-chloro-3-(ethylcarbamoyl)phenyl]-5-cyano-4-phenyl-4H-pyridine-2,3-dicarboxylate

C25H23ClN4O5 — CID 168641721

IUPACdimethyl 6-amino-1-[4-chloro-3-(ethylcarbamoyl)phenyl]-5-cyano-4-phenyl-4H-pyridine-2,3-dicarboxylate
SMILESCCNC(=O)c1cc(N2C(N)=C(C#N)C(c3ccccc3)C(C(=O)OC)=C2C(=O)OC)ccc1Cl
InChIInChI=1S/C25H23ClN4O5/c1-4-29-23(31)16-12-15(10-11-18(16)26)30-21(25(33)35-3)20(24(32)34-2)19(17(13-27)22(30)28)14-8-6-5-7-9-14/h5-12,19H,4,28H2,1-3H3,(H,29,31)
InChIKeyKUBHJAZMIKMDLC-UHFFFAOYSA-N
MW494.94 g/mol
LogP2.99
Rot. Bonds6

About dimethyl 6-amino-1-[4-chloro-3-(ethylcarbamoyl)phenyl]-5-cyano-4-phenyl-4H-pyridine-2,3-dicarboxylate

dimethyl 6-amino-1-[4-chloro-3-(ethylcarbamoyl)phenyl]-5-cyano-4-phenyl-4H-pyridine-2,3-dicarboxylate (PubChem CID 168641721) has the molecular formula C25H23ClN4O5 and a molecular weight of 494.94 g/mol. Its IUPAC name is dimethyl 6-amino-1-[4-chloro-3-(ethylcarbamoyl)phenyl]-5-cyano-4-phenyl-4H-pyridine-2,3-dicarboxylate.

Molecular Properties

Compound Namedimethyl 6-amino-1-[4-chloro-3-(ethylcarbamoyl)phenyl]-5-cyano-4-phenyl-4H-pyridine-2,3-dicarboxylate
PubChem CID168641721
Molecular FormulaC25H23ClN4O5
Molecular Weight494.94 g/mol
Exact Mass494.14
IUPAC Namedimethyl 6-amino-1-[4-chloro-3-(ethylcarbamoyl)phenyl]-5-cyano-4-phenyl-4H-pyridine-2,3-dicarboxylate
SMILESCCNC(=O)c1cc(N2C(N)=C(C#N)C(c3ccccc3)C(C(=O)OC)=C2C(=O)OC)ccc1Cl
InChIInChI=1S/C25H23ClN4O5/c1-4-29-23(31)16-12-15(10-11-18(16)26)30-21(25(33)35-3)20(24(32)34-2)19(17(13-27)22(30)28)14-8-6-5-7-9-14/h5-12,19H,4,28H2,1-3H3,(H,29,31)
InChIKeyKUBHJAZMIKMDLC-UHFFFAOYSA-N
XLogP2.99
TPSA134.75 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.94
LogP ≤ 52.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

dimethyl 6-amino-1-(4-chloro-3-methoxycarbonylphenyl)-5-cyano-4-phenyl-4H-pyridine-2,3-dicarboxylate
CID 168641260
dimethyl 6-amino-5-cyano-1-(3,4-dichlorophenyl)-4-phenyl-4H-pyridine-2,3-dicarboxylate
CID 168600937
dimethyl 6-amino-1-(3-chloro-4-methylphenyl)-5-cyano-4-phenyl-4H-pyridine-2,3-dicarboxylate
CID 168641270
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-carbonochloridoylphenyl)-5-cyano-4-phenyl-4H-pyridine-2,3-dicarboxylate
CID 168644691
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-(3-cyano-4-methylphenyl)-4-phenyl-4H-pyridine-2,3-dicarboxylate
CID 168641109
dimethyl 6-amino-1-[2-chloro-5-(propylcarbamoyl)phenyl]-5-cyano-4-phenyl-4H-pyridine-2,3-dicarboxylate
CID 168642612
dimethyl 6-amino-1-[3-chloro-4-(piperidine-1-carbonyl)phenyl]-5-cyano-4-phenyl-4H-pyridine-2,3-dicarboxylate
CID 168644906
dimethyl 6-amino-5-cyano-1-(4-ethoxy-3-fluorophenyl)-4-phenyl-4H-pyridine-2,3-dicarboxylate
CID 168642942
dimethyl 6-amino-5-cyano-1-(3-fluoro-4-methoxyphenyl)-4-phenyl-4H-pyridine-2,3-dicarboxylate
CID 168645690
dimethyl 6-amino-5-cyano-1-(3-hydroxy-4-methoxyphenyl)-4-phenyl-4H-pyridine-2,3-dicarboxylate
CID 168645708

Frequently Asked Questions

What is the IUPAC name of dimethyl 6-amino-1-[4-chloro-3-(ethylcarbamoyl)phenyl]-5-cyano-4-phenyl-4H-pyridine-2,3-dicarboxylate?
The IUPAC name of dimethyl 6-amino-1-[4-chloro-3-(ethylcarbamoyl)phenyl]-5-cyano-4-phenyl-4H-pyridine-2,3-dicarboxylate (CID 168641721) is dimethyl 6-amino-1-[4-chloro-3-(ethylcarbamoyl)phenyl]-5-cyano-4-phenyl-4H-pyridine-2,3-dicarboxylate.
What is the SMILES notation for dimethyl 6-amino-1-[4-chloro-3-(ethylcarbamoyl)phenyl]-5-cyano-4-phenyl-4H-pyridine-2,3-dicarboxylate?
The canonical SMILES for dimethyl 6-amino-1-[4-chloro-3-(ethylcarbamoyl)phenyl]-5-cyano-4-phenyl-4H-pyridine-2,3-dicarboxylate is CCNC(=O)c1cc(N2C(N)=C(C#N)C(c3ccccc3)C(C(=O)OC)=C2C(=O)OC)ccc1Cl.
What is the InChIKey of dimethyl 6-amino-1-[4-chloro-3-(ethylcarbamoyl)phenyl]-5-cyano-4-phenyl-4H-pyridine-2,3-dicarboxylate?
The InChIKey is KUBHJAZMIKMDLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23ClN4O5/c1-4-29-23(31)16-12-15(10-11-18(16)26)30-21(25(33)35-3)20(24(32)34-2)19(17(13-27)22(30)28)14-8-6-5-7-9-14/h5-12,19H,4,28H2,1-3H3,(H,29,31).
What are the key properties of dimethyl 6-amino-1-[4-chloro-3-(ethylcarbamoyl)phenyl]-5-cyano-4-phenyl-4H-pyridine-2,3-dicarboxylate?
dimethyl 6-amino-1-[4-chloro-3-(ethylcarbamoyl)phenyl]-5-cyano-4-phenyl-4H-pyridine-2,3-dicarboxylate has a molecular weight of 494.94 g/mol, XLogP of 2.99, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 6-amino-1-[4-chloro-3-(ethylcarbamoyl)phenyl]-5-cyano-4-phenyl-4H-pyridine-2,3-dicarboxylate is sourced from PubChem (CID 168641721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).