N-ethyl-5-fluoro-4-(3-methylsulfonylthiomorpholin-4-yl)pyrimidin-2-amine

C11H17FN4O2S2 — CID 80851524

IUPACN-ethyl-5-fluoro-4-(3-methylsulfonylthiomorpholin-4-yl)pyrimidin-2-amine
SMILESCCNc1ncc(F)c(N2CCSCC2S(C)(=O)=O)n1
InChIInChI=1S/C11H17FN4O2S2/c1-3-13-11-14-6-8(12)10(15-11)16-4-5-19-7-9(16)20(2,17)18/h6,9H,3-5,7H2,1-2H3,(H,13,14,15)
InChIKeyCPLIQIKEJRQEIH-UHFFFAOYSA-N
MW320.42 g/mol
LogP0.97
Rot. Bonds4

About N-ethyl-5-fluoro-4-(3-methylsulfonylthiomorpholin-4-yl)pyrimidin-2-amine

N-ethyl-5-fluoro-4-(3-methylsulfonylthiomorpholin-4-yl)pyrimidin-2-amine (PubChem CID 80851524) has the molecular formula C11H17FN4O2S2 and a molecular weight of 320.42 g/mol. Its IUPAC name is N-ethyl-5-fluoro-4-(3-methylsulfonylthiomorpholin-4-yl)pyrimidin-2-amine.

Molecular Properties

Compound NameN-ethyl-5-fluoro-4-(3-methylsulfonylthiomorpholin-4-yl)pyrimidin-2-amine
PubChem CID80851524
Molecular FormulaC11H17FN4O2S2
Molecular Weight320.42 g/mol
Exact Mass320.08
IUPAC NameN-ethyl-5-fluoro-4-(3-methylsulfonylthiomorpholin-4-yl)pyrimidin-2-amine
SMILESCCNc1ncc(F)c(N2CCSCC2S(C)(=O)=O)n1
InChIInChI=1S/C11H17FN4O2S2/c1-3-13-11-14-6-8(12)10(15-11)16-4-5-19-7-9(16)20(2,17)18/h6,9H,3-5,7H2,1-2H3,(H,13,14,15)
InChIKeyCPLIQIKEJRQEIH-UHFFFAOYSA-N
XLogP0.97
TPSA75.19 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.42
LogP ≤ 50.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-ethyl-5-fluoro-4-(3-methylsulfonylthiomorpholin-4-yl)pyrimidin-2-amine?
The IUPAC name of N-ethyl-5-fluoro-4-(3-methylsulfonylthiomorpholin-4-yl)pyrimidin-2-amine (CID 80851524) is N-ethyl-5-fluoro-4-(3-methylsulfonylthiomorpholin-4-yl)pyrimidin-2-amine.
What is the SMILES notation for N-ethyl-5-fluoro-4-(3-methylsulfonylthiomorpholin-4-yl)pyrimidin-2-amine?
The canonical SMILES for N-ethyl-5-fluoro-4-(3-methylsulfonylthiomorpholin-4-yl)pyrimidin-2-amine is CCNc1ncc(F)c(N2CCSCC2S(C)(=O)=O)n1.
What is the InChIKey of N-ethyl-5-fluoro-4-(3-methylsulfonylthiomorpholin-4-yl)pyrimidin-2-amine?
The InChIKey is CPLIQIKEJRQEIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17FN4O2S2/c1-3-13-11-14-6-8(12)10(15-11)16-4-5-19-7-9(16)20(2,17)18/h6,9H,3-5,7H2,1-2H3,(H,13,14,15).
What are the key properties of N-ethyl-5-fluoro-4-(3-methylsulfonylthiomorpholin-4-yl)pyrimidin-2-amine?
N-ethyl-5-fluoro-4-(3-methylsulfonylthiomorpholin-4-yl)pyrimidin-2-amine has a molecular weight of 320.42 g/mol, XLogP of 0.97, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-5-fluoro-4-(3-methylsulfonylthiomorpholin-4-yl)pyrimidin-2-amine is sourced from PubChem (CID 80851524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).