2-methyl-7-oxo-8-phenylmethoxy-5-(trifluoromethylsulfonyloxy)pyrido[2,3-d]pyrimidine-6-carboxylic acid

C17H12F3N3O7S — CID 150187140

IUPAC2-methyl-7-oxo-8-phenylmethoxy-5-(trifluoromethylsulfonyloxy)pyrido[2,3-d]pyrimidine-6-carboxylic acid
SMILESCc1ncc2c(OS(=O)(=O)C(F)(F)F)c(C(=O)O)c(=O)n(OCc3ccccc3)c2n1
InChIInChI=1S/C17H12F3N3O7S/c1-9-21-7-11-13(30-31(27,28)17(18,19)20)12(16(25)26)15(24)23(14(11)22-9)29-8-10-5-3-2-4-6-10/h2-7H,8H2,1H3,(H,25,26)
InChIKeyFMQWOUHWOVHXOG-UHFFFAOYSA-N
MW459.36 g/mol
LogP1.66
Rot. Bonds6

About 2-methyl-7-oxo-8-phenylmethoxy-5-(trifluoromethylsulfonyloxy)pyrido[2,3-d]pyrimidine-6-carboxylic acid

2-methyl-7-oxo-8-phenylmethoxy-5-(trifluoromethylsulfonyloxy)pyrido[2,3-d]pyrimidine-6-carboxylic acid (PubChem CID 150187140) has the molecular formula C17H12F3N3O7S and a molecular weight of 459.36 g/mol. Its IUPAC name is 2-methyl-7-oxo-8-phenylmethoxy-5-(trifluoromethylsulfonyloxy)pyrido[2,3-d]pyrimidine-6-carboxylic acid.

Molecular Properties

Compound Name2-methyl-7-oxo-8-phenylmethoxy-5-(trifluoromethylsulfonyloxy)pyrido[2,3-d]pyrimidine-6-carboxylic acid
PubChem CID150187140
Molecular FormulaC17H12F3N3O7S
Molecular Weight459.36 g/mol
Exact Mass459.03
IUPAC Name2-methyl-7-oxo-8-phenylmethoxy-5-(trifluoromethylsulfonyloxy)pyrido[2,3-d]pyrimidine-6-carboxylic acid
SMILESCc1ncc2c(OS(=O)(=O)C(F)(F)F)c(C(=O)O)c(=O)n(OCc3ccccc3)c2n1
InChIInChI=1S/C17H12F3N3O7S/c1-9-21-7-11-13(30-31(27,28)17(18,19)20)12(16(25)26)15(24)23(14(11)22-9)29-8-10-5-3-2-4-6-10/h2-7H,8H2,1H3,(H,25,26)
InChIKeyFMQWOUHWOVHXOG-UHFFFAOYSA-N
XLogP1.66
TPSA137.68 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.36
LogP ≤ 51.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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

ethyl 2-oxo-1-phenylmethoxy-4-(trifluoromethylsulfonyloxy)-1,8-naphthyridine-3-carboxylate
CID 86639640
ethyl 7-oxo-4-phenyl-8-phenylmethoxy-5-(trifluoromethylsulfonyloxy)pyrido[2,3-d]pyrimidine-6-carboxylate
CID 123461348
ethyl 5-(2,3-dihydro-1H-inden-1-ylamino)-7-oxo-8-phenylmethoxypyrido[2,3-d]pyrimidine-6-carboxylate;ethyl 7-oxo-8-phenylmethoxy-5-(trifluoromethylsulfonyloxy)pyrido[2,3-d]pyrimidine-6-carboxylate
CID 162219016
4-hydroxy-6-methoxycarbonyl-2-oxo-1-phenylmethoxy-1,8-naphthyridine-3-carboxylic acid
CID 68672949
ethyl 6-oxo-1-phenylmethoxy-4-(trifluoromethylsulfonyloxy)pyridine-3-carboxylate
CID 118430804
[5-[4-(4-fluorophenyl)piperidine-1-carbonyl]-3-methyl-2-oxo-1-phenylmethoxy-4-pyridinyl] trifluoromethanesulfonate
CID 118431037
ethyl 2-amino-5-[(4-methoxyphenyl)methylamino]-7-oxo-8-phenylmethoxypyrido[2,3-d]pyrimidine-6-carboxylate
CID 140663998
(8-methyl-2-methylsulfanyl-7-oxo-6-phenylpyrido[2,3-d]pyrimidin-5-yl) trifluoromethanesulfonate
CID 171546771
(6-phenylmethoxypyridazin-3-yl) trifluoromethanesulfonate
CID 87696274
benzyl 2-methoxy-6-(trifluoromethylsulfonyloxy)benzoate
CID 22626111
5-[(4-acetamidophenyl)methylamino]-4-methyl-7-oxo-8-phenylmethoxypyrido[2,3-d]pyrimidine-6-carboxylic acid
CID 150571263
3,5-dimethyl-1-phenylmethoxypyrazole-4-carboxylic acid;ethane
CID 143284338

Frequently Asked Questions

What is the IUPAC name of 2-methyl-7-oxo-8-phenylmethoxy-5-(trifluoromethylsulfonyloxy)pyrido[2,3-d]pyrimidine-6-carboxylic acid?
The IUPAC name of 2-methyl-7-oxo-8-phenylmethoxy-5-(trifluoromethylsulfonyloxy)pyrido[2,3-d]pyrimidine-6-carboxylic acid (CID 150187140) is 2-methyl-7-oxo-8-phenylmethoxy-5-(trifluoromethylsulfonyloxy)pyrido[2,3-d]pyrimidine-6-carboxylic acid.
What is the SMILES notation for 2-methyl-7-oxo-8-phenylmethoxy-5-(trifluoromethylsulfonyloxy)pyrido[2,3-d]pyrimidine-6-carboxylic acid?
The canonical SMILES for 2-methyl-7-oxo-8-phenylmethoxy-5-(trifluoromethylsulfonyloxy)pyrido[2,3-d]pyrimidine-6-carboxylic acid is Cc1ncc2c(OS(=O)(=O)C(F)(F)F)c(C(=O)O)c(=O)n(OCc3ccccc3)c2n1.
What is the InChIKey of 2-methyl-7-oxo-8-phenylmethoxy-5-(trifluoromethylsulfonyloxy)pyrido[2,3-d]pyrimidine-6-carboxylic acid?
The InChIKey is FMQWOUHWOVHXOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12F3N3O7S/c1-9-21-7-11-13(30-31(27,28)17(18,19)20)12(16(25)26)15(24)23(14(11)22-9)29-8-10-5-3-2-4-6-10/h2-7H,8H2,1H3,(H,25,26).
What are the key properties of 2-methyl-7-oxo-8-phenylmethoxy-5-(trifluoromethylsulfonyloxy)pyrido[2,3-d]pyrimidine-6-carboxylic acid?
2-methyl-7-oxo-8-phenylmethoxy-5-(trifluoromethylsulfonyloxy)pyrido[2,3-d]pyrimidine-6-carboxylic acid has a molecular weight of 459.36 g/mol, XLogP of 1.66, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-7-oxo-8-phenylmethoxy-5-(trifluoromethylsulfonyloxy)pyrido[2,3-d]pyrimidine-6-carboxylic acid is sourced from PubChem (CID 150187140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).