(8-methyl-2-methylsulfanyl-7-oxo-6-phenylpyrido[2,3-d]pyrimidin-5-yl) trifluoromethanesulfonate

C16H12F3N3O4S2 — CID 171546771

IUPAC(8-methyl-2-methylsulfanyl-7-oxo-6-phenylpyrido[2,3-d]pyrimidin-5-yl) trifluoromethanesulfonate
SMILESCSc1ncc2c(OS(=O)(=O)C(F)(F)F)c(-c3ccccc3)c(=O)n(C)c2n1
InChIInChI=1S/C16H12F3N3O4S2/c1-22-13-10(8-20-15(21-13)27-2)12(26-28(24,25)16(17,18)19)11(14(22)23)9-6-4-3-5-7-9/h3-8H,1-2H3
InChIKeyKRGOMLXLHSKJOQ-UHFFFAOYSA-N
MW431.42 g/mol
LogP2.95
Rot. Bonds4

About (8-methyl-2-methylsulfanyl-7-oxo-6-phenylpyrido[2,3-d]pyrimidin-5-yl) trifluoromethanesulfonate

(8-methyl-2-methylsulfanyl-7-oxo-6-phenylpyrido[2,3-d]pyrimidin-5-yl) trifluoromethanesulfonate (PubChem CID 171546771) has the molecular formula C16H12F3N3O4S2 and a molecular weight of 431.42 g/mol. Its IUPAC name is (8-methyl-2-methylsulfanyl-7-oxo-6-phenylpyrido[2,3-d]pyrimidin-5-yl) trifluoromethanesulfonate.

Molecular Properties

Compound Name(8-methyl-2-methylsulfanyl-7-oxo-6-phenylpyrido[2,3-d]pyrimidin-5-yl) trifluoromethanesulfonate
PubChem CID171546771
Molecular FormulaC16H12F3N3O4S2
Molecular Weight431.42 g/mol
Exact Mass431.02
IUPAC Name(8-methyl-2-methylsulfanyl-7-oxo-6-phenylpyrido[2,3-d]pyrimidin-5-yl) trifluoromethanesulfonate
SMILESCSc1ncc2c(OS(=O)(=O)C(F)(F)F)c(-c3ccccc3)c(=O)n(C)c2n1
InChIInChI=1S/C16H12F3N3O4S2/c1-22-13-10(8-20-15(21-13)27-2)12(26-28(24,25)16(17,18)19)11(14(22)23)9-6-4-3-5-7-9/h3-8H,1-2H3
InChIKeyKRGOMLXLHSKJOQ-UHFFFAOYSA-N
XLogP2.95
TPSA91.15 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.42
LogP ≤ 52.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

6-[(2-Fluorophenyl)methyl]-8-methyl-2-methylperoxysulfanylpyrido[2,3-d]pyrimidin-7-one
CID 20626961
6-[(2-Fluorophenyl)methyl]-8-methyl-2-methylsulfanylpyrido[2,3-d]pyrimidin-7-one
CID 20626962
6-[(4-Fluorophenyl)methyl]-8-methyl-2-methylperoxysulfanylpyrido[2,3-d]pyrimidin-7-one
CID 20626981
6-[(4-Fluorophenyl)methyl]-8-methyl-2-methylsulfanylpyrido[2,3-d]pyrimidin-7-one
CID 20626982
[6-[(4-Fluorophenyl)methyl]-8-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl] methanesulfinate
CID 20626983
2-[3,5-bis(trifluoromethyl)phenyl]-N,2-dimethyl-N-[5-(2-methylphenyl)-2-methylsulfonylpyrimidin-4-yl]propanamide
CID 23512634
6-(2-Chlorophenyl)-8-(2-fluoroethyl)-2-methylsulfanylpyrido[2,3-d]pyrimidin-7-one
CID 23551700
6-(2-Chlorophenyl)-8-(2-fluoroethyl)-2-methylsulfonylpyrido[2,3-d]pyrimidin-7-one
CID 23551701
6-(2-Chlorophenyl)-2-methylsulfonyl-8-(2,2,2-trifluoroethyl)pyrido[2,3-d]pyrimidin-7-one
CID 23551719
6-(2-fluorobenzyl)-8-methyl-2-(methylsulfonyl)pyrido[2,3-d]pyrimidin-7(8H)-one
CID 52936317
Ethyl 2-[6-(2-fluorophenyl)-2-methylsulfonyl-7-oxopyrido[2,3-d]pyrimidin-8-yl]propanoate
CID 68944592
6-(2-fluorophenyl)-2-methylsulfanyl-8H-pyrido[2,3-d]pyrimidin-7-one
CID 68945415

Frequently Asked Questions

What is the IUPAC name of (8-methyl-2-methylsulfanyl-7-oxo-6-phenylpyrido[2,3-d]pyrimidin-5-yl) trifluoromethanesulfonate?
The IUPAC name of (8-methyl-2-methylsulfanyl-7-oxo-6-phenylpyrido[2,3-d]pyrimidin-5-yl) trifluoromethanesulfonate (CID 171546771) is (8-methyl-2-methylsulfanyl-7-oxo-6-phenylpyrido[2,3-d]pyrimidin-5-yl) trifluoromethanesulfonate.
What is the SMILES notation for (8-methyl-2-methylsulfanyl-7-oxo-6-phenylpyrido[2,3-d]pyrimidin-5-yl) trifluoromethanesulfonate?
The canonical SMILES for (8-methyl-2-methylsulfanyl-7-oxo-6-phenylpyrido[2,3-d]pyrimidin-5-yl) trifluoromethanesulfonate is CSc1ncc2c(OS(=O)(=O)C(F)(F)F)c(-c3ccccc3)c(=O)n(C)c2n1.
What is the InChIKey of (8-methyl-2-methylsulfanyl-7-oxo-6-phenylpyrido[2,3-d]pyrimidin-5-yl) trifluoromethanesulfonate?
The InChIKey is KRGOMLXLHSKJOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12F3N3O4S2/c1-22-13-10(8-20-15(21-13)27-2)12(26-28(24,25)16(17,18)19)11(14(22)23)9-6-4-3-5-7-9/h3-8H,1-2H3.
What are the key properties of (8-methyl-2-methylsulfanyl-7-oxo-6-phenylpyrido[2,3-d]pyrimidin-5-yl) trifluoromethanesulfonate?
(8-methyl-2-methylsulfanyl-7-oxo-6-phenylpyrido[2,3-d]pyrimidin-5-yl) trifluoromethanesulfonate has a molecular weight of 431.42 g/mol, XLogP of 2.95, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (8-methyl-2-methylsulfanyl-7-oxo-6-phenylpyrido[2,3-d]pyrimidin-5-yl) trifluoromethanesulfonate is sourced from PubChem (CID 171546771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).