2-[1-(1,2-dimethylimidazol-4-yl)sulfonylpyrrolidin-3-yl]oxy-5-fluoropyrimidine

C13H16FN5O3S — CID 119100432

IUPAC2-[1-(1,2-dimethylimidazol-4-yl)sulfonylpyrrolidin-3-yl]oxy-5-fluoropyrimidine
SMILESCc1nc(S(=O)(=O)N2CCC(Oc3ncc(F)cn3)C2)cn1C
InChIInChI=1S/C13H16FN5O3S/c1-9-17-12(8-18(9)2)23(20,21)19-4-3-11(7-19)22-13-15-5-10(14)6-16-13/h5-6,8,11H,3-4,7H2,1-2H3
InChIKeyGJJNDECKXBCBJD-UHFFFAOYSA-N
MW341.37 g/mol
LogP0.50
Rot. Bonds4

About 2-[1-(1,2-dimethylimidazol-4-yl)sulfonylpyrrolidin-3-yl]oxy-5-fluoropyrimidine

2-[1-(1,2-dimethylimidazol-4-yl)sulfonylpyrrolidin-3-yl]oxy-5-fluoropyrimidine (PubChem CID 119100432) has the molecular formula C13H16FN5O3S and a molecular weight of 341.37 g/mol. Its IUPAC name is 2-[1-(1,2-dimethylimidazol-4-yl)sulfonylpyrrolidin-3-yl]oxy-5-fluoropyrimidine.

Molecular Properties

Compound Name2-[1-(1,2-dimethylimidazol-4-yl)sulfonylpyrrolidin-3-yl]oxy-5-fluoropyrimidine
PubChem CID119100432
Molecular FormulaC13H16FN5O3S
Molecular Weight341.37 g/mol
Exact Mass341.10
IUPAC Name2-[1-(1,2-dimethylimidazol-4-yl)sulfonylpyrrolidin-3-yl]oxy-5-fluoropyrimidine
SMILESCc1nc(S(=O)(=O)N2CCC(Oc3ncc(F)cn3)C2)cn1C
InChIInChI=1S/C13H16FN5O3S/c1-9-17-12(8-18(9)2)23(20,21)19-4-3-11(7-19)22-13-15-5-10(14)6-16-13/h5-6,8,11H,3-4,7H2,1-2H3
InChIKeyGJJNDECKXBCBJD-UHFFFAOYSA-N
XLogP0.50
TPSA90.21 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.37
LogP ≤ 50.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[1-(1,2-dimethylimidazol-4-yl)sulfonylpyrrolidin-3-yl]oxy-5-fluoropyrimidine?
The IUPAC name of 2-[1-(1,2-dimethylimidazol-4-yl)sulfonylpyrrolidin-3-yl]oxy-5-fluoropyrimidine (CID 119100432) is 2-[1-(1,2-dimethylimidazol-4-yl)sulfonylpyrrolidin-3-yl]oxy-5-fluoropyrimidine.
What is the SMILES notation for 2-[1-(1,2-dimethylimidazol-4-yl)sulfonylpyrrolidin-3-yl]oxy-5-fluoropyrimidine?
The canonical SMILES for 2-[1-(1,2-dimethylimidazol-4-yl)sulfonylpyrrolidin-3-yl]oxy-5-fluoropyrimidine is Cc1nc(S(=O)(=O)N2CCC(Oc3ncc(F)cn3)C2)cn1C.
What is the InChIKey of 2-[1-(1,2-dimethylimidazol-4-yl)sulfonylpyrrolidin-3-yl]oxy-5-fluoropyrimidine?
The InChIKey is GJJNDECKXBCBJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16FN5O3S/c1-9-17-12(8-18(9)2)23(20,21)19-4-3-11(7-19)22-13-15-5-10(14)6-16-13/h5-6,8,11H,3-4,7H2,1-2H3.
What are the key properties of 2-[1-(1,2-dimethylimidazol-4-yl)sulfonylpyrrolidin-3-yl]oxy-5-fluoropyrimidine?
2-[1-(1,2-dimethylimidazol-4-yl)sulfonylpyrrolidin-3-yl]oxy-5-fluoropyrimidine has a molecular weight of 341.37 g/mol, XLogP of 0.50, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(1,2-dimethylimidazol-4-yl)sulfonylpyrrolidin-3-yl]oxy-5-fluoropyrimidine is sourced from PubChem (CID 119100432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).