2-(2,2-dimethylpropylsulfanyl)-4-(trifluoromethylsulfonyloxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylic acid

C14H18F3N3O5S2 — CID 139451213

IUPAC2-(2,2-dimethylpropylsulfanyl)-4-(trifluoromethylsulfonyloxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylic acid
SMILESCC(C)(C)CSc1nc2c(c(OS(=O)(=O)C(F)(F)F)n1)CCN(C(=O)O)C2
InChIInChI=1S/C14H18F3N3O5S2/c1-13(2,3)7-26-11-18-9-6-20(12(21)22)5-4-8(9)10(19-11)25-27(23,24)14(15,16)17/h4-7H2,1-3H3,(H,21,22)
InChIKeyBJXVLLPXUOZDQN-UHFFFAOYSA-N
MW429.44 g/mol
LogP2.88
Rot. Bonds4

About 2-(2,2-dimethylpropylsulfanyl)-4-(trifluoromethylsulfonyloxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylic acid

2-(2,2-dimethylpropylsulfanyl)-4-(trifluoromethylsulfonyloxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylic acid (PubChem CID 139451213) has the molecular formula C14H18F3N3O5S2 and a molecular weight of 429.44 g/mol. Its IUPAC name is 2-(2,2-dimethylpropylsulfanyl)-4-(trifluoromethylsulfonyloxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylic acid.

Molecular Properties

Compound Name2-(2,2-dimethylpropylsulfanyl)-4-(trifluoromethylsulfonyloxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylic acid
PubChem CID139451213
Molecular FormulaC14H18F3N3O5S2
Molecular Weight429.44 g/mol
Exact Mass429.06
IUPAC Name2-(2,2-dimethylpropylsulfanyl)-4-(trifluoromethylsulfonyloxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylic acid
SMILESCC(C)(C)CSc1nc2c(c(OS(=O)(=O)C(F)(F)F)n1)CCN(C(=O)O)C2
InChIInChI=1S/C14H18F3N3O5S2/c1-13(2,3)7-26-11-18-9-6-20(12(21)22)5-4-8(9)10(19-11)25-27(23,24)14(15,16)17/h4-7H2,1-3H3,(H,21,22)
InChIKeyBJXVLLPXUOZDQN-UHFFFAOYSA-N
XLogP2.88
TPSA109.69 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.44
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(2,2-dimethylpropylsulfanyl)-4-(trifluoromethylsulfonyloxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylic acid?
The IUPAC name of 2-(2,2-dimethylpropylsulfanyl)-4-(trifluoromethylsulfonyloxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylic acid (CID 139451213) is 2-(2,2-dimethylpropylsulfanyl)-4-(trifluoromethylsulfonyloxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylic acid.
What is the SMILES notation for 2-(2,2-dimethylpropylsulfanyl)-4-(trifluoromethylsulfonyloxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylic acid?
The canonical SMILES for 2-(2,2-dimethylpropylsulfanyl)-4-(trifluoromethylsulfonyloxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylic acid is CC(C)(C)CSc1nc2c(c(OS(=O)(=O)C(F)(F)F)n1)CCN(C(=O)O)C2.
What is the InChIKey of 2-(2,2-dimethylpropylsulfanyl)-4-(trifluoromethylsulfonyloxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylic acid?
The InChIKey is BJXVLLPXUOZDQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18F3N3O5S2/c1-13(2,3)7-26-11-18-9-6-20(12(21)22)5-4-8(9)10(19-11)25-27(23,24)14(15,16)17/h4-7H2,1-3H3,(H,21,22).
What are the key properties of 2-(2,2-dimethylpropylsulfanyl)-4-(trifluoromethylsulfonyloxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylic acid?
2-(2,2-dimethylpropylsulfanyl)-4-(trifluoromethylsulfonyloxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylic acid has a molecular weight of 429.44 g/mol, XLogP of 2.88, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,2-dimethylpropylsulfanyl)-4-(trifluoromethylsulfonyloxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylic acid is sourced from PubChem (CID 139451213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).