(6-ethyl-1,3,8-trimethyl-2,4,7-trioxopyrido[2,3-d]pyrimidin-5-yl) 4-methylbenzenesulfonate

C19H21N3O6S — CID 2786026

IUPAC(6-ethyl-1,3,8-trimethyl-2,4,7-trioxopyrido[2,3-d]pyrimidin-5-yl) 4-methylbenzenesulfonate
SMILESCCc1c(OS(=O)(=O)c2ccc(C)cc2)c2c(=O)n(C)c(=O)n(C)c2n(C)c1=O
InChIInChI=1S/C19H21N3O6S/c1-6-13-15(28-29(26,27)12-9-7-11(2)8-10-12)14-16(20(3)17(13)23)21(4)19(25)22(5)18(14)24/h7-10H,6H2,1-5H3
InChIKeyGJEGCSKUOKESGT-UHFFFAOYSA-N
MW419.46 g/mol
LogP0.57
Rot. Bonds4

About (6-ethyl-1,3,8-trimethyl-2,4,7-trioxopyrido[2,3-d]pyrimidin-5-yl) 4-methylbenzenesulfonate

(6-ethyl-1,3,8-trimethyl-2,4,7-trioxopyrido[2,3-d]pyrimidin-5-yl) 4-methylbenzenesulfonate (PubChem CID 2786026) has the molecular formula C19H21N3O6S and a molecular weight of 419.46 g/mol. Its IUPAC name is (6-ethyl-1,3,8-trimethyl-2,4,7-trioxopyrido[2,3-d]pyrimidin-5-yl) 4-methylbenzenesulfonate.

Molecular Properties

Compound Name(6-ethyl-1,3,8-trimethyl-2,4,7-trioxopyrido[2,3-d]pyrimidin-5-yl) 4-methylbenzenesulfonate
PubChem CID2786026
Molecular FormulaC19H21N3O6S
Molecular Weight419.46 g/mol
Exact Mass419.12
IUPAC Name(6-ethyl-1,3,8-trimethyl-2,4,7-trioxopyrido[2,3-d]pyrimidin-5-yl) 4-methylbenzenesulfonate
SMILESCCc1c(OS(=O)(=O)c2ccc(C)cc2)c2c(=O)n(C)c(=O)n(C)c2n(C)c1=O
InChIInChI=1S/C19H21N3O6S/c1-6-13-15(28-29(26,27)12-9-7-11(2)8-10-12)14-16(20(3)17(13)23)21(4)19(25)22(5)18(14)24/h7-10H,6H2,1-5H3
InChIKeyGJEGCSKUOKESGT-UHFFFAOYSA-N
XLogP0.57
TPSA109.37 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.46
LogP ≤ 50.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

(1,3,8-trimethyl-2,4,7-trioxo-6-phenylpyrido[2,3-d]pyrimidin-5-yl) 4-methylbenzenesulfonate
CID 2786027
(1,3,8-trimethyl-2,4,7-trioxopyrido[2,3-d]pyrimidin-5-yl) 4-methylbenzenesulfonate
CID 2785868
[2,6-dibromo-4-(10-methyl-1,8-dioxo-3,4,5,6,7,9-hexahydro-2H-acridin-9-yl)phenyl] 4-methylbenzenesulfonate
CID 126049061
(1-oxopyrrolo[1,2-a]indol-4-yl) 4-methylbenzenesulfonate
CID 15032223
[4-(5,7-dimethyl-4,6,17-trioxo-5,7,9-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),3(8),11,13,15-pentaen-2-yl)phenyl] 4-methylbenzenesulfonate
CID 4972358
adamantane;ethyl 4-methylbenzenesulfonate
CID 175411135
(2,4,6-trimethylphenyl) 1,3,4-trimethyl-2,6-dioxopyrimidine-5-sulfonate
CID 7475329
(1,3-diethyl-7-methyl-2,4-dioxopyrido[2,3-d]pyrimidin-5-yl) 4-methylbenzenesulfonate
CID 19071387
[3-(4-methoxyphenyl)-1-methyl-2-oxoquinolin-4-yl] 4-methylbenzenesulfonate
CID 101435857
(1,2-diformyl-6-oxo-2,3-dihydropyridin-4-yl) 4-methylbenzenesulfonate
CID 173083981
[(1R,8S)-4,5-diethyl-11,11-dimethyl-6-(trifluoromethylsulfonyloxy)-10,12-dioxatetracyclo[6.5.1.02,7.09,13]tetradeca-2,4,6,9(13)-tetraen-3-yl] 4-methylbenzenesulfonate
CID 132542290
[(1R,5S)-8,8-diethoxy-4-oxo-3-bicyclo[3.2.2]nona-2,6-dienyl] 4-methylbenzenesulfonate
CID 44597237

Frequently Asked Questions

What is the IUPAC name of (6-ethyl-1,3,8-trimethyl-2,4,7-trioxopyrido[2,3-d]pyrimidin-5-yl) 4-methylbenzenesulfonate?
The IUPAC name of (6-ethyl-1,3,8-trimethyl-2,4,7-trioxopyrido[2,3-d]pyrimidin-5-yl) 4-methylbenzenesulfonate (CID 2786026) is (6-ethyl-1,3,8-trimethyl-2,4,7-trioxopyrido[2,3-d]pyrimidin-5-yl) 4-methylbenzenesulfonate.
What is the SMILES notation for (6-ethyl-1,3,8-trimethyl-2,4,7-trioxopyrido[2,3-d]pyrimidin-5-yl) 4-methylbenzenesulfonate?
The canonical SMILES for (6-ethyl-1,3,8-trimethyl-2,4,7-trioxopyrido[2,3-d]pyrimidin-5-yl) 4-methylbenzenesulfonate is CCc1c(OS(=O)(=O)c2ccc(C)cc2)c2c(=O)n(C)c(=O)n(C)c2n(C)c1=O.
What is the InChIKey of (6-ethyl-1,3,8-trimethyl-2,4,7-trioxopyrido[2,3-d]pyrimidin-5-yl) 4-methylbenzenesulfonate?
The InChIKey is GJEGCSKUOKESGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N3O6S/c1-6-13-15(28-29(26,27)12-9-7-11(2)8-10-12)14-16(20(3)17(13)23)21(4)19(25)22(5)18(14)24/h7-10H,6H2,1-5H3.
What are the key properties of (6-ethyl-1,3,8-trimethyl-2,4,7-trioxopyrido[2,3-d]pyrimidin-5-yl) 4-methylbenzenesulfonate?
(6-ethyl-1,3,8-trimethyl-2,4,7-trioxopyrido[2,3-d]pyrimidin-5-yl) 4-methylbenzenesulfonate has a molecular weight of 419.46 g/mol, XLogP of 0.57, 4 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (6-ethyl-1,3,8-trimethyl-2,4,7-trioxopyrido[2,3-d]pyrimidin-5-yl) 4-methylbenzenesulfonate is sourced from PubChem (CID 2786026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).