3-[6-[2-(4-fluorophenyl)sulfonylethylamino]pyrimidin-4-yl]cyclobutan-1-ol

C16H18FN3O3S — CID 91770614

IUPAC3-[6-[2-(4-fluorophenyl)sulfonylethylamino]pyrimidin-4-yl]cyclobutan-1-ol
SMILESO=S(=O)(CCNc1cc(C2CC(O)C2)ncn1)c1ccc(F)cc1
InChIInChI=1S/C16H18FN3O3S/c17-12-1-3-14(4-2-12)24(22,23)6-5-18-16-9-15(19-10-20-16)11-7-13(21)8-11/h1-4,9-11,13,21H,5-8H2,(H,18,19,20)
InChIKeyGWDOMGUJDMWRTQ-UHFFFAOYSA-N
MW351.40 g/mol
LogP1.74
Rot. Bonds6

About 3-[6-[2-(4-fluorophenyl)sulfonylethylamino]pyrimidin-4-yl]cyclobutan-1-ol

3-[6-[2-(4-fluorophenyl)sulfonylethylamino]pyrimidin-4-yl]cyclobutan-1-ol (PubChem CID 91770614) has the molecular formula C16H18FN3O3S and a molecular weight of 351.40 g/mol. Its IUPAC name is 3-[6-[2-(4-fluorophenyl)sulfonylethylamino]pyrimidin-4-yl]cyclobutan-1-ol.

Molecular Properties

Compound Name3-[6-[2-(4-fluorophenyl)sulfonylethylamino]pyrimidin-4-yl]cyclobutan-1-ol
PubChem CID91770614
Molecular FormulaC16H18FN3O3S
Molecular Weight351.40 g/mol
Exact Mass351.11
IUPAC Name3-[6-[2-(4-fluorophenyl)sulfonylethylamino]pyrimidin-4-yl]cyclobutan-1-ol
SMILESO=S(=O)(CCNc1cc(C2CC(O)C2)ncn1)c1ccc(F)cc1
InChIInChI=1S/C16H18FN3O3S/c17-12-1-3-14(4-2-12)24(22,23)6-5-18-16-9-15(19-10-20-16)11-7-13(21)8-11/h1-4,9-11,13,21H,5-8H2,(H,18,19,20)
InChIKeyGWDOMGUJDMWRTQ-UHFFFAOYSA-N
XLogP1.74
TPSA92.18 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.40
LogP ≤ 51.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[6-[2-(4-fluorophenyl)sulfonylethylamino]pyrimidin-4-yl]cyclobutan-1-ol?
The IUPAC name of 3-[6-[2-(4-fluorophenyl)sulfonylethylamino]pyrimidin-4-yl]cyclobutan-1-ol (CID 91770614) is 3-[6-[2-(4-fluorophenyl)sulfonylethylamino]pyrimidin-4-yl]cyclobutan-1-ol.
What is the SMILES notation for 3-[6-[2-(4-fluorophenyl)sulfonylethylamino]pyrimidin-4-yl]cyclobutan-1-ol?
The canonical SMILES for 3-[6-[2-(4-fluorophenyl)sulfonylethylamino]pyrimidin-4-yl]cyclobutan-1-ol is O=S(=O)(CCNc1cc(C2CC(O)C2)ncn1)c1ccc(F)cc1.
What is the InChIKey of 3-[6-[2-(4-fluorophenyl)sulfonylethylamino]pyrimidin-4-yl]cyclobutan-1-ol?
The InChIKey is GWDOMGUJDMWRTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18FN3O3S/c17-12-1-3-14(4-2-12)24(22,23)6-5-18-16-9-15(19-10-20-16)11-7-13(21)8-11/h1-4,9-11,13,21H,5-8H2,(H,18,19,20).
What are the key properties of 3-[6-[2-(4-fluorophenyl)sulfonylethylamino]pyrimidin-4-yl]cyclobutan-1-ol?
3-[6-[2-(4-fluorophenyl)sulfonylethylamino]pyrimidin-4-yl]cyclobutan-1-ol has a molecular weight of 351.40 g/mol, XLogP of 1.74, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-[2-(4-fluorophenyl)sulfonylethylamino]pyrimidin-4-yl]cyclobutan-1-ol is sourced from PubChem (CID 91770614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).