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

C24H21N5O4 — CID 168641624

IUPACdimethyl 6-amino-5-cyano-1-(3-methylbenzimidazol-5-yl)-4-phenyl-4H-pyridine-2,3-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)N(c2ccc3ncn(C)c3c2)C(N)=C(C#N)C1c1ccccc1
InChIInChI=1S/C24H21N5O4/c1-28-13-27-17-10-9-15(11-18(17)28)29-21(24(31)33-3)20(23(30)32-2)19(16(12-25)22(29)26)14-7-5-4-6-8-14/h4-11,13,19H,26H2,1-3H3
InChIKeyDXKUWKRBOLCMNX-UHFFFAOYSA-N
MW443.46 g/mol
LogP2.47
Rot. Bonds4

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

dimethyl 6-amino-5-cyano-1-(3-methylbenzimidazol-5-yl)-4-phenyl-4H-pyridine-2,3-dicarboxylate (PubChem CID 168641624) has the molecular formula C24H21N5O4 and a molecular weight of 443.46 g/mol. Its IUPAC name is dimethyl 6-amino-5-cyano-1-(3-methylbenzimidazol-5-yl)-4-phenyl-4H-pyridine-2,3-dicarboxylate.

Molecular Properties

Compound Namedimethyl 6-amino-5-cyano-1-(3-methylbenzimidazol-5-yl)-4-phenyl-4H-pyridine-2,3-dicarboxylate
PubChem CID168641624
Molecular FormulaC24H21N5O4
Molecular Weight443.46 g/mol
Exact Mass443.16
IUPAC Namedimethyl 6-amino-5-cyano-1-(3-methylbenzimidazol-5-yl)-4-phenyl-4H-pyridine-2,3-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)N(c2ccc3ncn(C)c3c2)C(N)=C(C#N)C1c1ccccc1
InChIInChI=1S/C24H21N5O4/c1-28-13-27-17-10-9-15(11-18(17)28)29-21(24(31)33-3)20(23(30)32-2)19(16(12-25)22(29)26)14-7-5-4-6-8-14/h4-11,13,19H,26H2,1-3H3
InChIKeyDXKUWKRBOLCMNX-UHFFFAOYSA-N
XLogP2.47
TPSA123.47 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.46
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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

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Related Compounds

dimethyl 6-amino-5-cyano-1-(3,4-dichlorophenyl)-4-phenyl-4H-pyridine-2,3-dicarboxylate
CID 168600937
dimethyl 6-amino-5-cyano-1-(3,5-diiodophenyl)-4-phenyl-4H-pyridine-2,3-dicarboxylate
CID 168643021
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-iodo-3-methoxyphenyl)-4-phenyl-4H-pyridine-2,3-dicarboxylate
CID 168642685
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-cyano-4-methylphenyl)-4-phenyl-4H-pyridine-2,3-dicarboxylate
CID 168641109
dimethyl 1-(3-acetylphenyl)-6-amino-5-cyano-4-phenyl-4H-pyridine-2,3-dicarboxylate
CID 168645874
dimethyl 6-amino-5-cyano-1-(3-hydroxy-4-methoxyphenyl)-4-phenyl-4H-pyridine-2,3-dicarboxylate
CID 168645708
dimethyl 6-amino-1-(3-chloro-4-methylphenyl)-5-cyano-4-phenyl-4H-pyridine-2,3-dicarboxylate
CID 168641270
dimethyl 6-amino-5-cyano-1-(3-fluoro-4-methoxyphenyl)-4-phenyl-4H-pyridine-2,3-dicarboxylate
CID 168645690
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

Frequently Asked Questions

What is the IUPAC name of dimethyl 6-amino-5-cyano-1-(3-methylbenzimidazol-5-yl)-4-phenyl-4H-pyridine-2,3-dicarboxylate?
The IUPAC name of dimethyl 6-amino-5-cyano-1-(3-methylbenzimidazol-5-yl)-4-phenyl-4H-pyridine-2,3-dicarboxylate (CID 168641624) is dimethyl 6-amino-5-cyano-1-(3-methylbenzimidazol-5-yl)-4-phenyl-4H-pyridine-2,3-dicarboxylate.
What is the SMILES notation for dimethyl 6-amino-5-cyano-1-(3-methylbenzimidazol-5-yl)-4-phenyl-4H-pyridine-2,3-dicarboxylate?
The canonical SMILES for dimethyl 6-amino-5-cyano-1-(3-methylbenzimidazol-5-yl)-4-phenyl-4H-pyridine-2,3-dicarboxylate is COC(=O)C1=C(C(=O)OC)N(c2ccc3ncn(C)c3c2)C(N)=C(C#N)C1c1ccccc1.
What is the InChIKey of dimethyl 6-amino-5-cyano-1-(3-methylbenzimidazol-5-yl)-4-phenyl-4H-pyridine-2,3-dicarboxylate?
The InChIKey is DXKUWKRBOLCMNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21N5O4/c1-28-13-27-17-10-9-15(11-18(17)28)29-21(24(31)33-3)20(23(30)32-2)19(16(12-25)22(29)26)14-7-5-4-6-8-14/h4-11,13,19H,26H2,1-3H3.
What are the key properties of dimethyl 6-amino-5-cyano-1-(3-methylbenzimidazol-5-yl)-4-phenyl-4H-pyridine-2,3-dicarboxylate?
dimethyl 6-amino-5-cyano-1-(3-methylbenzimidazol-5-yl)-4-phenyl-4H-pyridine-2,3-dicarboxylate has a molecular weight of 443.46 g/mol, XLogP of 2.47, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 6-amino-5-cyano-1-(3-methylbenzimidazol-5-yl)-4-phenyl-4H-pyridine-2,3-dicarboxylate is sourced from PubChem (CID 168641624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).