1-(5,6-dimethyl-2-methylsulfanylpyrimidin-4-yl)-3-fluoropyrrolidine-3-carboxamide

C12H17FN4OS — CID 154828727

IUPAC1-(5,6-dimethyl-2-methylsulfanylpyrimidin-4-yl)-3-fluoropyrrolidine-3-carboxamide
SMILESCSc1nc(C)c(C)c(N2CCC(F)(C(N)=O)C2)n1
InChIInChI=1S/C12H17FN4OS/c1-7-8(2)15-11(19-3)16-9(7)17-5-4-12(13,6-17)10(14)18/h4-6H2,1-3H3,(H2,14,18)
InChIKeySTFHIRFEQSJCMT-UHFFFAOYSA-N
MW284.36 g/mol
LogP1.22
Rot. Bonds3

About 1-(5,6-dimethyl-2-methylsulfanylpyrimidin-4-yl)-3-fluoropyrrolidine-3-carboxamide

1-(5,6-dimethyl-2-methylsulfanylpyrimidin-4-yl)-3-fluoropyrrolidine-3-carboxamide (PubChem CID 154828727) has the molecular formula C12H17FN4OS and a molecular weight of 284.36 g/mol. Its IUPAC name is 1-(5,6-dimethyl-2-methylsulfanylpyrimidin-4-yl)-3-fluoropyrrolidine-3-carboxamide.

Molecular Properties

Compound Name1-(5,6-dimethyl-2-methylsulfanylpyrimidin-4-yl)-3-fluoropyrrolidine-3-carboxamide
PubChem CID154828727
Molecular FormulaC12H17FN4OS
Molecular Weight284.36 g/mol
Exact Mass284.11
IUPAC Name1-(5,6-dimethyl-2-methylsulfanylpyrimidin-4-yl)-3-fluoropyrrolidine-3-carboxamide
SMILESCSc1nc(C)c(C)c(N2CCC(F)(C(N)=O)C2)n1
InChIInChI=1S/C12H17FN4OS/c1-7-8(2)15-11(19-3)16-9(7)17-5-4-12(13,6-17)10(14)18/h4-6H2,1-3H3,(H2,14,18)
InChIKeySTFHIRFEQSJCMT-UHFFFAOYSA-N
XLogP1.22
TPSA72.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.36
LogP ≤ 51.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(5,6-dimethyl-2-methylsulfanylpyrimidin-4-yl)-3-fluoropyrrolidine-3-carboxamide?
The IUPAC name of 1-(5,6-dimethyl-2-methylsulfanylpyrimidin-4-yl)-3-fluoropyrrolidine-3-carboxamide (CID 154828727) is 1-(5,6-dimethyl-2-methylsulfanylpyrimidin-4-yl)-3-fluoropyrrolidine-3-carboxamide.
What is the SMILES notation for 1-(5,6-dimethyl-2-methylsulfanylpyrimidin-4-yl)-3-fluoropyrrolidine-3-carboxamide?
The canonical SMILES for 1-(5,6-dimethyl-2-methylsulfanylpyrimidin-4-yl)-3-fluoropyrrolidine-3-carboxamide is CSc1nc(C)c(C)c(N2CCC(F)(C(N)=O)C2)n1.
What is the InChIKey of 1-(5,6-dimethyl-2-methylsulfanylpyrimidin-4-yl)-3-fluoropyrrolidine-3-carboxamide?
The InChIKey is STFHIRFEQSJCMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17FN4OS/c1-7-8(2)15-11(19-3)16-9(7)17-5-4-12(13,6-17)10(14)18/h4-6H2,1-3H3,(H2,14,18).
What are the key properties of 1-(5,6-dimethyl-2-methylsulfanylpyrimidin-4-yl)-3-fluoropyrrolidine-3-carboxamide?
1-(5,6-dimethyl-2-methylsulfanylpyrimidin-4-yl)-3-fluoropyrrolidine-3-carboxamide has a molecular weight of 284.36 g/mol, XLogP of 1.22, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5,6-dimethyl-2-methylsulfanylpyrimidin-4-yl)-3-fluoropyrrolidine-3-carboxamide is sourced from PubChem (CID 154828727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).