[3-(2,5-dimethylphenyl)-5-methyl-2-oxo-6-pyridin-2-ylpyran-4-yl] 6-methylpyridine-3-carboxylate

C26H22N2O4 — CID 21138085

IUPAC[3-(2,5-dimethylphenyl)-5-methyl-2-oxo-6-pyridin-2-ylpyran-4-yl] 6-methylpyridine-3-carboxylate
SMILESCc1ccc(C)c(-c2c(OC(=O)c3ccc(C)nc3)c(C)c(-c3ccccn3)oc2=O)c1
InChIInChI=1S/C26H22N2O4/c1-15-8-9-16(2)20(13-15)22-24(32-25(29)19-11-10-17(3)28-14-19)18(4)23(31-26(22)30)21-7-5-6-12-27-21/h5-14H,1-4H3
InChIKeyPUYYSJSETQTDSG-UHFFFAOYSA-N
MW426.47 g/mol
LogP5.22
Rot. Bonds4

About [3-(2,5-dimethylphenyl)-5-methyl-2-oxo-6-pyridin-2-ylpyran-4-yl] 6-methylpyridine-3-carboxylate

[3-(2,5-dimethylphenyl)-5-methyl-2-oxo-6-pyridin-2-ylpyran-4-yl] 6-methylpyridine-3-carboxylate (PubChem CID 21138085) has the molecular formula C26H22N2O4 and a molecular weight of 426.47 g/mol. Its IUPAC name is [3-(2,5-dimethylphenyl)-5-methyl-2-oxo-6-pyridin-2-ylpyran-4-yl] 6-methylpyridine-3-carboxylate.

Molecular Properties

Compound Name[3-(2,5-dimethylphenyl)-5-methyl-2-oxo-6-pyridin-2-ylpyran-4-yl] 6-methylpyridine-3-carboxylate
PubChem CID21138085
Molecular FormulaC26H22N2O4
Molecular Weight426.47 g/mol
Exact Mass426.16
IUPAC Name[3-(2,5-dimethylphenyl)-5-methyl-2-oxo-6-pyridin-2-ylpyran-4-yl] 6-methylpyridine-3-carboxylate
SMILESCc1ccc(C)c(-c2c(OC(=O)c3ccc(C)nc3)c(C)c(-c3ccccn3)oc2=O)c1
InChIInChI=1S/C26H22N2O4/c1-15-8-9-16(2)20(13-15)22-24(32-25(29)19-11-10-17(3)28-14-19)18(4)23(31-26(22)30)21-7-5-6-12-27-21/h5-14H,1-4H3
InChIKeyPUYYSJSETQTDSG-UHFFFAOYSA-N
XLogP5.22
TPSA82.29 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.47
LogP ≤ 55.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze [3-(2,5-dimethylphenyl)-5-methyl-2-oxo-6-pyridin-2-ylpyran-4-yl] 6-methylpyridine-3-carboxylate with MolForge

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Related Compounds

(4-Tert-butyl-2,6-dimethylphenyl)methyl pyridine-3-carboxylate
CID 2361914
Benzoic acid 4-isoquinolin-1-yl-1-phenethyl-piperidin-4-yl ester
CID 319767
Diethyl 2,6-dimethyl-2',4-bipyridine-3,5-dicarboxylate
CID 1070616
Galle-Donau
CID 202234
Ethyl 6-(4-butylphenyl)quinoline-3-carboxylate
CID 168298910
[4-(Pyridine-2-carbonyloxymethyl)phenyl]methyl pyridine-2-carboxylate
CID 2394574
Diethyl [2,2'-Bipyridine]-5,5'-dicarboxylate
CID 12227215
Dimethyl 2,2'-Bipyridine-5,5'-dicarboxylate
CID 12970938
Methyl 6-phenylnicotinate
CID 13129505
(9R)-3-methyl-9-prop-1-en-2-yl-7,8,9,10-tetrahydropyrano[4,3-c]isoquinolin-1-one
CID 44570662
Ethyl 6-(4-propylphenyl)quinoline-3-carboxylate
CID 168299304
Dimethyl [2,2'-bipyridine]-3,3'-dicarboxylate
CID 417467

Frequently Asked Questions

What is the IUPAC name of [3-(2,5-dimethylphenyl)-5-methyl-2-oxo-6-pyridin-2-ylpyran-4-yl] 6-methylpyridine-3-carboxylate?
The IUPAC name of [3-(2,5-dimethylphenyl)-5-methyl-2-oxo-6-pyridin-2-ylpyran-4-yl] 6-methylpyridine-3-carboxylate (CID 21138085) is [3-(2,5-dimethylphenyl)-5-methyl-2-oxo-6-pyridin-2-ylpyran-4-yl] 6-methylpyridine-3-carboxylate.
What is the SMILES notation for [3-(2,5-dimethylphenyl)-5-methyl-2-oxo-6-pyridin-2-ylpyran-4-yl] 6-methylpyridine-3-carboxylate?
The canonical SMILES for [3-(2,5-dimethylphenyl)-5-methyl-2-oxo-6-pyridin-2-ylpyran-4-yl] 6-methylpyridine-3-carboxylate is Cc1ccc(C)c(-c2c(OC(=O)c3ccc(C)nc3)c(C)c(-c3ccccn3)oc2=O)c1.
What is the InChIKey of [3-(2,5-dimethylphenyl)-5-methyl-2-oxo-6-pyridin-2-ylpyran-4-yl] 6-methylpyridine-3-carboxylate?
The InChIKey is PUYYSJSETQTDSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22N2O4/c1-15-8-9-16(2)20(13-15)22-24(32-25(29)19-11-10-17(3)28-14-19)18(4)23(31-26(22)30)21-7-5-6-12-27-21/h5-14H,1-4H3.
What are the key properties of [3-(2,5-dimethylphenyl)-5-methyl-2-oxo-6-pyridin-2-ylpyran-4-yl] 6-methylpyridine-3-carboxylate?
[3-(2,5-dimethylphenyl)-5-methyl-2-oxo-6-pyridin-2-ylpyran-4-yl] 6-methylpyridine-3-carboxylate has a molecular weight of 426.47 g/mol, XLogP of 5.22, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(2,5-dimethylphenyl)-5-methyl-2-oxo-6-pyridin-2-ylpyran-4-yl] 6-methylpyridine-3-carboxylate is sourced from PubChem (CID 21138085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).