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

C23H21N3O6S — CID 2786027

IUPAC(1,3,8-trimethyl-2,4,7-trioxo-6-phenylpyrido[2,3-d]pyrimidin-5-yl) 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)Oc2c(-c3ccccc3)c(=O)n(C)c3c2c(=O)n(C)c(=O)n3C)cc1
InChIInChI=1S/C23H21N3O6S/c1-14-10-12-16(13-11-14)33(30,31)32-19-17(15-8-6-5-7-9-15)21(27)24(2)20-18(19)22(28)26(4)23(29)25(20)3/h5-13H,1-4H3
InChIKeyPEQREBGUOTVRQL-UHFFFAOYSA-N
MW467.50 g/mol
LogP1.68
Rot. Bonds4

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

(1,3,8-trimethyl-2,4,7-trioxo-6-phenylpyrido[2,3-d]pyrimidin-5-yl) 4-methylbenzenesulfonate (PubChem CID 2786027) has the molecular formula C23H21N3O6S and a molecular weight of 467.50 g/mol. Its IUPAC name is (1,3,8-trimethyl-2,4,7-trioxo-6-phenylpyrido[2,3-d]pyrimidin-5-yl) 4-methylbenzenesulfonate.

Molecular Properties

Compound Name(1,3,8-trimethyl-2,4,7-trioxo-6-phenylpyrido[2,3-d]pyrimidin-5-yl) 4-methylbenzenesulfonate
PubChem CID2786027
Molecular FormulaC23H21N3O6S
Molecular Weight467.50 g/mol
Exact Mass467.12
IUPAC Name(1,3,8-trimethyl-2,4,7-trioxo-6-phenylpyrido[2,3-d]pyrimidin-5-yl) 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)Oc2c(-c3ccccc3)c(=O)n(C)c3c2c(=O)n(C)c(=O)n3C)cc1
InChIInChI=1S/C23H21N3O6S/c1-14-10-12-16(13-11-14)33(30,31)32-19-17(15-8-6-5-7-9-15)21(27)24(2)20-18(19)22(28)26(4)23(29)25(20)3/h5-13H,1-4H3
InChIKeyPEQREBGUOTVRQL-UHFFFAOYSA-N
XLogP1.68
TPSA109.37 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.50
LogP ≤ 51.68
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

(6-ethyl-1,3,8-trimethyl-2,4,7-trioxopyrido[2,3-d]pyrimidin-5-yl) 4-methylbenzenesulfonate
CID 2786026
(1,3,8-trimethyl-2,4,7-trioxopyrido[2,3-d]pyrimidin-5-yl) 4-methylbenzenesulfonate
CID 2785868
[3-(4-methoxyphenyl)-1-methyl-2-oxoquinolin-4-yl] 4-methylbenzenesulfonate
CID 101435857
(2,4,6-trimethyl-3,5-diphenylphenyl) 4-methylbenzenesulfonate
CID 22726286
(1-oxopyrrolo[1,2-a]indol-4-yl) 4-methylbenzenesulfonate
CID 15032223
1,3-dimethyl-5,6-diphenylpyrimidine-2,4-dione
CID 576581
[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
(7-methyl-2-oxo-3-phenyl-1-azatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-4-yl) 4-propan-2-ylbenzenesulfonate
CID 2727694
CID 172832432
CID 172832432
(4-phenylphenyl)methyl 4-methylbenzenesulfonate
CID 102437017
[4-(4-methylphenyl)sulfonyloxy-2,3-diphenylbutyl] 4-methylbenzenesulfonate
CID 13053257
(5-acetyl-2,3-dimethyl-6-oxo-1-phenyl-4-pyridinyl) 4-methylbenzenesulfonate
CID 2786680

Frequently Asked Questions

What is the IUPAC name of (1,3,8-trimethyl-2,4,7-trioxo-6-phenylpyrido[2,3-d]pyrimidin-5-yl) 4-methylbenzenesulfonate?
The IUPAC name of (1,3,8-trimethyl-2,4,7-trioxo-6-phenylpyrido[2,3-d]pyrimidin-5-yl) 4-methylbenzenesulfonate (CID 2786027) is (1,3,8-trimethyl-2,4,7-trioxo-6-phenylpyrido[2,3-d]pyrimidin-5-yl) 4-methylbenzenesulfonate.
What is the SMILES notation for (1,3,8-trimethyl-2,4,7-trioxo-6-phenylpyrido[2,3-d]pyrimidin-5-yl) 4-methylbenzenesulfonate?
The canonical SMILES for (1,3,8-trimethyl-2,4,7-trioxo-6-phenylpyrido[2,3-d]pyrimidin-5-yl) 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)Oc2c(-c3ccccc3)c(=O)n(C)c3c2c(=O)n(C)c(=O)n3C)cc1.
What is the InChIKey of (1,3,8-trimethyl-2,4,7-trioxo-6-phenylpyrido[2,3-d]pyrimidin-5-yl) 4-methylbenzenesulfonate?
The InChIKey is PEQREBGUOTVRQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21N3O6S/c1-14-10-12-16(13-11-14)33(30,31)32-19-17(15-8-6-5-7-9-15)21(27)24(2)20-18(19)22(28)26(4)23(29)25(20)3/h5-13H,1-4H3.
What are the key properties of (1,3,8-trimethyl-2,4,7-trioxo-6-phenylpyrido[2,3-d]pyrimidin-5-yl) 4-methylbenzenesulfonate?
(1,3,8-trimethyl-2,4,7-trioxo-6-phenylpyrido[2,3-d]pyrimidin-5-yl) 4-methylbenzenesulfonate has a molecular weight of 467.50 g/mol, XLogP of 1.68, 4 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (1,3,8-trimethyl-2,4,7-trioxo-6-phenylpyrido[2,3-d]pyrimidin-5-yl) 4-methylbenzenesulfonate is sourced from PubChem (CID 2786027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).