7-(4-fluorosulfonyloxyphenyl)-5,6-dimethyl-4-oxo-3H-pyrrolo[2,3-d]pyrimidine

C14H12FN3O4S — CID 154879833

IUPAC7-(4-fluorosulfonyloxyphenyl)-5,6-dimethyl-4-oxo-3H-pyrrolo[2,3-d]pyrimidine
SMILESCc1c(C)n(-c2ccc(OS(=O)(=O)F)cc2)c2nc[nH]c(=O)c12
InChIInChI=1S/C14H12FN3O4S/c1-8-9(2)18(13-12(8)14(19)17-7-16-13)10-3-5-11(6-4-10)22-23(15,20)21/h3-7H,1-2H3,(H,16,17,19)
InChIKeySKVCHASRYHBSCW-UHFFFAOYSA-N
MW337.33 g/mol
LogP1.92
Rot. Bonds3

About 7-(4-fluorosulfonyloxyphenyl)-5,6-dimethyl-4-oxo-3H-pyrrolo[2,3-d]pyrimidine

7-(4-fluorosulfonyloxyphenyl)-5,6-dimethyl-4-oxo-3H-pyrrolo[2,3-d]pyrimidine (PubChem CID 154879833) has the molecular formula C14H12FN3O4S and a molecular weight of 337.33 g/mol. Its IUPAC name is 7-(4-fluorosulfonyloxyphenyl)-5,6-dimethyl-4-oxo-3H-pyrrolo[2,3-d]pyrimidine.

Molecular Properties

Compound Name7-(4-fluorosulfonyloxyphenyl)-5,6-dimethyl-4-oxo-3H-pyrrolo[2,3-d]pyrimidine
PubChem CID154879833
Molecular FormulaC14H12FN3O4S
Molecular Weight337.33 g/mol
Exact Mass337.05
IUPAC Name7-(4-fluorosulfonyloxyphenyl)-5,6-dimethyl-4-oxo-3H-pyrrolo[2,3-d]pyrimidine
SMILESCc1c(C)n(-c2ccc(OS(=O)(=O)F)cc2)c2nc[nH]c(=O)c12
InChIInChI=1S/C14H12FN3O4S/c1-8-9(2)18(13-12(8)14(19)17-7-16-13)10-3-5-11(6-4-10)22-23(15,20)21/h3-7H,1-2H3,(H,16,17,19)
InChIKeySKVCHASRYHBSCW-UHFFFAOYSA-N
XLogP1.92
TPSA94.05 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.33
LogP ≤ 51.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 7-(4-fluorosulfonyloxyphenyl)-5,6-dimethyl-4-oxo-3H-pyrrolo[2,3-d]pyrimidine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 7-(4-fluorosulfonyloxyphenyl)-5,6-dimethyl-4-oxo-3H-pyrrolo[2,3-d]pyrimidine?
The IUPAC name of 7-(4-fluorosulfonyloxyphenyl)-5,6-dimethyl-4-oxo-3H-pyrrolo[2,3-d]pyrimidine (CID 154879833) is 7-(4-fluorosulfonyloxyphenyl)-5,6-dimethyl-4-oxo-3H-pyrrolo[2,3-d]pyrimidine.
What is the SMILES notation for 7-(4-fluorosulfonyloxyphenyl)-5,6-dimethyl-4-oxo-3H-pyrrolo[2,3-d]pyrimidine?
The canonical SMILES for 7-(4-fluorosulfonyloxyphenyl)-5,6-dimethyl-4-oxo-3H-pyrrolo[2,3-d]pyrimidine is Cc1c(C)n(-c2ccc(OS(=O)(=O)F)cc2)c2nc[nH]c(=O)c12.
What is the InChIKey of 7-(4-fluorosulfonyloxyphenyl)-5,6-dimethyl-4-oxo-3H-pyrrolo[2,3-d]pyrimidine?
The InChIKey is SKVCHASRYHBSCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12FN3O4S/c1-8-9(2)18(13-12(8)14(19)17-7-16-13)10-3-5-11(6-4-10)22-23(15,20)21/h3-7H,1-2H3,(H,16,17,19).
What are the key properties of 7-(4-fluorosulfonyloxyphenyl)-5,6-dimethyl-4-oxo-3H-pyrrolo[2,3-d]pyrimidine?
7-(4-fluorosulfonyloxyphenyl)-5,6-dimethyl-4-oxo-3H-pyrrolo[2,3-d]pyrimidine has a molecular weight of 337.33 g/mol, XLogP of 1.92, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(4-fluorosulfonyloxyphenyl)-5,6-dimethyl-4-oxo-3H-pyrrolo[2,3-d]pyrimidine is sourced from PubChem (CID 154879833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).