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

C17H17N3O6S — CID 2785868

IUPAC(1,3,8-trimethyl-2,4,7-trioxopyrido[2,3-d]pyrimidin-5-yl) 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)Oc2cc(=O)n(C)c3c2c(=O)n(C)c(=O)n3C)cc1
InChIInChI=1S/C17H17N3O6S/c1-10-5-7-11(8-6-10)27(24,25)26-12-9-13(21)18(2)15-14(12)16(22)20(4)17(23)19(15)3/h5-9H,1-4H3
InChIKeyNNYGUGJEFATVAH-UHFFFAOYSA-N
MW391.41 g/mol
LogP0.01
Rot. Bonds3

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

(1,3,8-trimethyl-2,4,7-trioxopyrido[2,3-d]pyrimidin-5-yl) 4-methylbenzenesulfonate (PubChem CID 2785868) has the molecular formula C17H17N3O6S and a molecular weight of 391.41 g/mol. Its IUPAC name is (1,3,8-trimethyl-2,4,7-trioxopyrido[2,3-d]pyrimidin-5-yl) 4-methylbenzenesulfonate.

Molecular Properties

Compound Name(1,3,8-trimethyl-2,4,7-trioxopyrido[2,3-d]pyrimidin-5-yl) 4-methylbenzenesulfonate
PubChem CID2785868
Molecular FormulaC17H17N3O6S
Molecular Weight391.41 g/mol
Exact Mass391.08
IUPAC Name(1,3,8-trimethyl-2,4,7-trioxopyrido[2,3-d]pyrimidin-5-yl) 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)Oc2cc(=O)n(C)c3c2c(=O)n(C)c(=O)n3C)cc1
InChIInChI=1S/C17H17N3O6S/c1-10-5-7-11(8-6-10)27(24,25)26-12-9-13(21)18(2)15-14(12)16(22)20(4)17(23)19(15)3/h5-9H,1-4H3
InChIKeyNNYGUGJEFATVAH-UHFFFAOYSA-N
XLogP0.01
TPSA109.37 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.41
LogP ≤ 50.01
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
(3,8-dimethyl-4,7-dioxopyrido[2,3-d]pyrimidin-5-yl) 4-methylbenzenesulfonate
CID 59823038
(1,3,8-trimethyl-2,4,7-trioxo-6-phenylpyrido[2,3-d]pyrimidin-5-yl) 4-methylbenzenesulfonate
CID 2786027
(1,3-diethyl-7-methyl-2,4-dioxopyrido[2,3-d]pyrimidin-5-yl) 4-methylbenzenesulfonate
CID 19071387
(6-methoxy-7-oxocyclohepta-1,3,5-trien-1-yl) 4-methylbenzenesulfonate
CID 101078205
5-methyl-2-(4-methylphenyl)sulfonyloxybenzoic acid
CID 45478765
[2-[1-(dimethylamino)ethyl]phenyl] 4-methylbenzenesulfonate
CID 23034325
(5,7-dihydroxy-4-oxochromen-3-yl) 4-methylbenzenesulfonate
CID 46886180
methyl 1-(1-methylcyclopropyl)-4-(4-methylphenyl)sulfonyloxy-6-oxopyridine-3-carboxylate
CID 165386651
N-(2,4-dimethoxyphenyl)-1,3,8-trimethyl-2,4,7-trioxopyrido[2,3-d]pyrimidine-5-carboxamide
CID 53027824
[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
bis-(4-methylphenyl)sulfonyloxystibanyl 4-methylbenzenesulfonate
CID 16703717

Frequently Asked Questions

What is the IUPAC name of (1,3,8-trimethyl-2,4,7-trioxopyrido[2,3-d]pyrimidin-5-yl) 4-methylbenzenesulfonate?
The IUPAC name of (1,3,8-trimethyl-2,4,7-trioxopyrido[2,3-d]pyrimidin-5-yl) 4-methylbenzenesulfonate (CID 2785868) is (1,3,8-trimethyl-2,4,7-trioxopyrido[2,3-d]pyrimidin-5-yl) 4-methylbenzenesulfonate.
What is the SMILES notation for (1,3,8-trimethyl-2,4,7-trioxopyrido[2,3-d]pyrimidin-5-yl) 4-methylbenzenesulfonate?
The canonical SMILES for (1,3,8-trimethyl-2,4,7-trioxopyrido[2,3-d]pyrimidin-5-yl) 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)Oc2cc(=O)n(C)c3c2c(=O)n(C)c(=O)n3C)cc1.
What is the InChIKey of (1,3,8-trimethyl-2,4,7-trioxopyrido[2,3-d]pyrimidin-5-yl) 4-methylbenzenesulfonate?
The InChIKey is NNYGUGJEFATVAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N3O6S/c1-10-5-7-11(8-6-10)27(24,25)26-12-9-13(21)18(2)15-14(12)16(22)20(4)17(23)19(15)3/h5-9H,1-4H3.
What are the key properties of (1,3,8-trimethyl-2,4,7-trioxopyrido[2,3-d]pyrimidin-5-yl) 4-methylbenzenesulfonate?
(1,3,8-trimethyl-2,4,7-trioxopyrido[2,3-d]pyrimidin-5-yl) 4-methylbenzenesulfonate has a molecular weight of 391.41 g/mol, XLogP of 0.01, 3 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-trioxopyrido[2,3-d]pyrimidin-5-yl) 4-methylbenzenesulfonate is sourced from PubChem (CID 2785868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).