(1,3-diethyl-7-methyl-2,4-dioxopyrido[2,3-d]pyrimidin-5-yl) 4-methylbenzenesulfonate

C19H21N3O5S — CID 19071387

IUPAC(1,3-diethyl-7-methyl-2,4-dioxopyrido[2,3-d]pyrimidin-5-yl) 4-methylbenzenesulfonate
SMILESCCn1c(=O)c2c(OS(=O)(=O)c3ccc(C)cc3)cc(C)nc2n(CC)c1=O
InChIInChI=1S/C19H21N3O5S/c1-5-21-17-16(18(23)22(6-2)19(21)24)15(11-13(4)20-17)27-28(25,26)14-9-7-12(3)8-10-14/h7-11H,5-6H2,1-4H3
InChIKeyBCDSVSPPHSETSX-UHFFFAOYSA-N
MW403.46 g/mol
LogP1.98
Rot. Bonds5

About (1,3-diethyl-7-methyl-2,4-dioxopyrido[2,3-d]pyrimidin-5-yl) 4-methylbenzenesulfonate

(1,3-diethyl-7-methyl-2,4-dioxopyrido[2,3-d]pyrimidin-5-yl) 4-methylbenzenesulfonate (PubChem CID 19071387) has the molecular formula C19H21N3O5S and a molecular weight of 403.46 g/mol. Its IUPAC name is (1,3-diethyl-7-methyl-2,4-dioxopyrido[2,3-d]pyrimidin-5-yl) 4-methylbenzenesulfonate.

Molecular Properties

Compound Name(1,3-diethyl-7-methyl-2,4-dioxopyrido[2,3-d]pyrimidin-5-yl) 4-methylbenzenesulfonate
PubChem CID19071387
Molecular FormulaC19H21N3O5S
Molecular Weight403.46 g/mol
Exact Mass403.12
IUPAC Name(1,3-diethyl-7-methyl-2,4-dioxopyrido[2,3-d]pyrimidin-5-yl) 4-methylbenzenesulfonate
SMILESCCn1c(=O)c2c(OS(=O)(=O)c3ccc(C)cc3)cc(C)nc2n(CC)c1=O
InChIInChI=1S/C19H21N3O5S/c1-5-21-17-16(18(23)22(6-2)19(21)24)15(11-13(4)20-17)27-28(25,26)14-9-7-12(3)8-10-14/h7-11H,5-6H2,1-4H3
InChIKeyBCDSVSPPHSETSX-UHFFFAOYSA-N
XLogP1.98
TPSA100.26 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.46
LogP ≤ 51.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

(3,8-dimethyl-4,7-dioxopyrido[2,3-d]pyrimidin-5-yl) 4-methylbenzenesulfonate
CID 59823038
(4,6-dimethylpyrimidin-2-yl) 4-methylbenzenesulfonate
CID 2306589
(1,3,8-trimethyl-2,4,7-trioxopyrido[2,3-d]pyrimidin-5-yl) 4-methylbenzenesulfonate
CID 2785868
3-butyl-1-ethyl-7-(4-methylphenyl)sulfonylpurine-2,6-dione
CID 22001646
(6-ethyl-1,3,8-trimethyl-2,4,7-trioxopyrido[2,3-d]pyrimidin-5-yl) 4-methylbenzenesulfonate
CID 2786026
[2-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]phenyl] 4-methylbenzenesulfonate
CID 168540888
(2-oxochromen-3-yl) 4-methylbenzenesulfonate
CID 88654841
(6-methyl-2-phenylpyrimidin-4-yl) 4-methylbenzenesulfonate
CID 132606617
5-methyl-2-(4-methylphenyl)sulfonyloxybenzoic acid
CID 45478765
(6-methoxy-7-oxocyclohepta-1,3,5-trien-1-yl) 4-methylbenzenesulfonate
CID 101078205
[2-(1-hydroxypropyl)quinolin-3-yl] 4-methylbenzenesulfonate
CID 87729422
ethyl 3-(4-methylphenyl)sulfonyloxyquinoline-2-carboxylate
CID 19692169

Frequently Asked Questions

What is the IUPAC name of (1,3-diethyl-7-methyl-2,4-dioxopyrido[2,3-d]pyrimidin-5-yl) 4-methylbenzenesulfonate?
The IUPAC name of (1,3-diethyl-7-methyl-2,4-dioxopyrido[2,3-d]pyrimidin-5-yl) 4-methylbenzenesulfonate (CID 19071387) is (1,3-diethyl-7-methyl-2,4-dioxopyrido[2,3-d]pyrimidin-5-yl) 4-methylbenzenesulfonate.
What is the SMILES notation for (1,3-diethyl-7-methyl-2,4-dioxopyrido[2,3-d]pyrimidin-5-yl) 4-methylbenzenesulfonate?
The canonical SMILES for (1,3-diethyl-7-methyl-2,4-dioxopyrido[2,3-d]pyrimidin-5-yl) 4-methylbenzenesulfonate is CCn1c(=O)c2c(OS(=O)(=O)c3ccc(C)cc3)cc(C)nc2n(CC)c1=O.
What is the InChIKey of (1,3-diethyl-7-methyl-2,4-dioxopyrido[2,3-d]pyrimidin-5-yl) 4-methylbenzenesulfonate?
The InChIKey is BCDSVSPPHSETSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N3O5S/c1-5-21-17-16(18(23)22(6-2)19(21)24)15(11-13(4)20-17)27-28(25,26)14-9-7-12(3)8-10-14/h7-11H,5-6H2,1-4H3.
What are the key properties of (1,3-diethyl-7-methyl-2,4-dioxopyrido[2,3-d]pyrimidin-5-yl) 4-methylbenzenesulfonate?
(1,3-diethyl-7-methyl-2,4-dioxopyrido[2,3-d]pyrimidin-5-yl) 4-methylbenzenesulfonate has a molecular weight of 403.46 g/mol, XLogP of 1.98, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1,3-diethyl-7-methyl-2,4-dioxopyrido[2,3-d]pyrimidin-5-yl) 4-methylbenzenesulfonate is sourced from PubChem (CID 19071387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).