(3,8-dimethyl-4,7-dioxopyrido[2,3-d]pyrimidin-5-yl) 4-methylbenzenesulfonate

C16H15N3O5S — CID 59823038

IUPAC(3,8-dimethyl-4,7-dioxopyrido[2,3-d]pyrimidin-5-yl) 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)Oc2cc(=O)n(C)c3ncn(C)c(=O)c23)cc1
InChIInChI=1S/C16H15N3O5S/c1-10-4-6-11(7-5-10)25(22,23)24-12-8-13(20)19(3)15-14(12)16(21)18(2)9-17-15/h4-9H,1-3H3
InChIKeyRJIIUBHYEQKDEE-UHFFFAOYSA-N
MW361.38 g/mol
LogP0.71
Rot. Bonds3

About (3,8-dimethyl-4,7-dioxopyrido[2,3-d]pyrimidin-5-yl) 4-methylbenzenesulfonate

(3,8-dimethyl-4,7-dioxopyrido[2,3-d]pyrimidin-5-yl) 4-methylbenzenesulfonate (PubChem CID 59823038) has the molecular formula C16H15N3O5S and a molecular weight of 361.38 g/mol. Its IUPAC name is (3,8-dimethyl-4,7-dioxopyrido[2,3-d]pyrimidin-5-yl) 4-methylbenzenesulfonate.

Molecular Properties

Compound Name(3,8-dimethyl-4,7-dioxopyrido[2,3-d]pyrimidin-5-yl) 4-methylbenzenesulfonate
PubChem CID59823038
Molecular FormulaC16H15N3O5S
Molecular Weight361.38 g/mol
Exact Mass361.07
IUPAC Name(3,8-dimethyl-4,7-dioxopyrido[2,3-d]pyrimidin-5-yl) 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)Oc2cc(=O)n(C)c3ncn(C)c(=O)c23)cc1
InChIInChI=1S/C16H15N3O5S/c1-10-4-6-11(7-5-10)25(22,23)24-12-8-13(20)19(3)15-14(12)16(21)18(2)9-17-15/h4-9H,1-3H3
InChIKeyRJIIUBHYEQKDEE-UHFFFAOYSA-N
XLogP0.71
TPSA100.26 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.38
LogP ≤ 50.71
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

(1,3,8-trimethyl-2,4,7-trioxopyrido[2,3-d]pyrimidin-5-yl) 4-methylbenzenesulfonate
CID 2785868
(1,3-diethyl-7-methyl-2,4-dioxopyrido[2,3-d]pyrimidin-5-yl) 4-methylbenzenesulfonate
CID 19071387
ethyl 4-(4-ethoxyphenyl)sulfonyloxy-1-(4-methylphenyl)-6-oxopyridazine-3-carboxylate
CID 43993012
2-(6,7-dimethoxy-4-oxoquinazolin-3-yl)ethyl 4-methylbenzenesulfonate
CID 22326628
(4,6-dimethylpyrimidin-2-yl) 4-methylbenzenesulfonate
CID 2306589
4-methyl-3-(4-methylphenyl)sulfonyloxybenzoic acid
CID 45314286
5-methyl-2-(4-methylphenyl)sulfonyloxybenzoic acid
CID 45478765
(6-methoxy-7-oxocyclohepta-1,3,5-trien-1-yl) 4-methylbenzenesulfonate
CID 101078205
4-methyl-N-(3-methyl-4-oxoquinazolin-6-yl)benzenesulfonamide
CID 169372734
(4-oxo-3H-pyrrolo[2,1-f][1,2,4]triazin-5-yl) 4-methylbenzenesulfonate
CID 135772775
(2-chloro-4-formylphenyl) 4-methylbenzenesulfonate
CID 4770033
2-[3,5-bis[2-(4-methylphenyl)sulfonyloxyethoxy]phenoxy]ethyl 4-methylbenzenesulfonate
CID 10723571

Frequently Asked Questions

What is the IUPAC name of (3,8-dimethyl-4,7-dioxopyrido[2,3-d]pyrimidin-5-yl) 4-methylbenzenesulfonate?
The IUPAC name of (3,8-dimethyl-4,7-dioxopyrido[2,3-d]pyrimidin-5-yl) 4-methylbenzenesulfonate (CID 59823038) is (3,8-dimethyl-4,7-dioxopyrido[2,3-d]pyrimidin-5-yl) 4-methylbenzenesulfonate.
What is the SMILES notation for (3,8-dimethyl-4,7-dioxopyrido[2,3-d]pyrimidin-5-yl) 4-methylbenzenesulfonate?
The canonical SMILES for (3,8-dimethyl-4,7-dioxopyrido[2,3-d]pyrimidin-5-yl) 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)Oc2cc(=O)n(C)c3ncn(C)c(=O)c23)cc1.
What is the InChIKey of (3,8-dimethyl-4,7-dioxopyrido[2,3-d]pyrimidin-5-yl) 4-methylbenzenesulfonate?
The InChIKey is RJIIUBHYEQKDEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15N3O5S/c1-10-4-6-11(7-5-10)25(22,23)24-12-8-13(20)19(3)15-14(12)16(21)18(2)9-17-15/h4-9H,1-3H3.
What are the key properties of (3,8-dimethyl-4,7-dioxopyrido[2,3-d]pyrimidin-5-yl) 4-methylbenzenesulfonate?
(3,8-dimethyl-4,7-dioxopyrido[2,3-d]pyrimidin-5-yl) 4-methylbenzenesulfonate has a molecular weight of 361.38 g/mol, XLogP of 0.71, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3,8-dimethyl-4,7-dioxopyrido[2,3-d]pyrimidin-5-yl) 4-methylbenzenesulfonate is sourced from PubChem (CID 59823038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).