ethyl 5-(5,6-diphenyl-1,2,4-triazin-3-yl)-2,6-dimethylpyridine-3-carboxylate

C25H22N4O2 — CID 139072856

IUPACethyl 5-(5,6-diphenyl-1,2,4-triazin-3-yl)-2,6-dimethylpyridine-3-carboxylate
SMILESCCOC(=O)c1cc(-c2nnc(-c3ccccc3)c(-c3ccccc3)n2)c(C)nc1C
InChIInChI=1S/C25H22N4O2/c1-4-31-25(30)21-15-20(16(2)26-17(21)3)24-27-22(18-11-7-5-8-12-18)23(28-29-24)19-13-9-6-10-14-19/h5-15H,4H2,1-3H3
InChIKeyCJIPBDXGQBTWBZ-UHFFFAOYSA-N
MW410.48 g/mol
LogP5.06
Rot. Bonds5

About ethyl 5-(5,6-diphenyl-1,2,4-triazin-3-yl)-2,6-dimethylpyridine-3-carboxylate

ethyl 5-(5,6-diphenyl-1,2,4-triazin-3-yl)-2,6-dimethylpyridine-3-carboxylate (PubChem CID 139072856) has the molecular formula C25H22N4O2 and a molecular weight of 410.48 g/mol. Its IUPAC name is ethyl 5-(5,6-diphenyl-1,2,4-triazin-3-yl)-2,6-dimethylpyridine-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-(5,6-diphenyl-1,2,4-triazin-3-yl)-2,6-dimethylpyridine-3-carboxylate
PubChem CID139072856
Molecular FormulaC25H22N4O2
Molecular Weight410.48 g/mol
Exact Mass410.17
IUPAC Nameethyl 5-(5,6-diphenyl-1,2,4-triazin-3-yl)-2,6-dimethylpyridine-3-carboxylate
SMILESCCOC(=O)c1cc(-c2nnc(-c3ccccc3)c(-c3ccccc3)n2)c(C)nc1C
InChIInChI=1S/C25H22N4O2/c1-4-31-25(30)21-15-20(16(2)26-17(21)3)24-27-22(18-11-7-5-8-12-18)23(28-29-24)19-13-9-6-10-14-19/h5-15H,4H2,1-3H3
InChIKeyCJIPBDXGQBTWBZ-UHFFFAOYSA-N
XLogP5.06
TPSA77.86 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.48
LogP ≤ 55.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze ethyl 5-(5,6-diphenyl-1,2,4-triazin-3-yl)-2,6-dimethylpyridine-3-carboxylate with MolForge

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Related Compounds

ethyl 2-methyl-4-phenylpyrimidine-5-carboxylate
CID 14639215
ethyl 5-methyl-2-phenylpyridine-3-carboxylate
CID 11849906
ethyl 5-cyano-6-(dimethylamino)-2-phenylpyridine-3-carboxylate
CID 1489423
ethyl 2-phenylpyridine-3-carboxylate
CID 10846916
ethyl 5-methyl-6-phenyl-2-propan-2-ylpyridine-3-carboxylate
CID 116533372
ethyl 6-(4-chlorophenyl)-5-cyano-2-methylpyridine-3-carboxylate
CID 123633376
ethyl 1-methyl-3-phenylpyrazole-4-carboxylate
CID 14003898
ethyl 3-phenyl-1,2-oxazole-4-carboxylate
CID 871048
ethyl 4-phenylphthalazine-1-carboxylate
CID 102221733
ethyl 2-(methylamino)azuleno[2,1-b]pyridine-3-carboxylate
CID 19996719
ethyl 6-phenyl-1H-pyrrolo[2,3-b]pyridine-5-carboxylate
CID 165350273
ethyl 2-[benzyl(methyl)amino]-4-phenylpyrimidine-5-carboxylate
CID 68644845

Frequently Asked Questions

What is the IUPAC name of ethyl 5-(5,6-diphenyl-1,2,4-triazin-3-yl)-2,6-dimethylpyridine-3-carboxylate?
The IUPAC name of ethyl 5-(5,6-diphenyl-1,2,4-triazin-3-yl)-2,6-dimethylpyridine-3-carboxylate (CID 139072856) is ethyl 5-(5,6-diphenyl-1,2,4-triazin-3-yl)-2,6-dimethylpyridine-3-carboxylate.
What is the SMILES notation for ethyl 5-(5,6-diphenyl-1,2,4-triazin-3-yl)-2,6-dimethylpyridine-3-carboxylate?
The canonical SMILES for ethyl 5-(5,6-diphenyl-1,2,4-triazin-3-yl)-2,6-dimethylpyridine-3-carboxylate is CCOC(=O)c1cc(-c2nnc(-c3ccccc3)c(-c3ccccc3)n2)c(C)nc1C.
What is the InChIKey of ethyl 5-(5,6-diphenyl-1,2,4-triazin-3-yl)-2,6-dimethylpyridine-3-carboxylate?
The InChIKey is CJIPBDXGQBTWBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22N4O2/c1-4-31-25(30)21-15-20(16(2)26-17(21)3)24-27-22(18-11-7-5-8-12-18)23(28-29-24)19-13-9-6-10-14-19/h5-15H,4H2,1-3H3.
What are the key properties of ethyl 5-(5,6-diphenyl-1,2,4-triazin-3-yl)-2,6-dimethylpyridine-3-carboxylate?
ethyl 5-(5,6-diphenyl-1,2,4-triazin-3-yl)-2,6-dimethylpyridine-3-carboxylate has a molecular weight of 410.48 g/mol, XLogP of 5.06, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-(5,6-diphenyl-1,2,4-triazin-3-yl)-2,6-dimethylpyridine-3-carboxylate is sourced from PubChem (CID 139072856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).