1-(1,3-benzodioxol-5-ylmethyl)-3-fluoro-5-[6-methyl-2-[3-phenyl-3-(1,3-thiazol-5-ylmethoxy)propyl]sulfonylpyrimidin-4-yl]pyridin-2-one

C31H27FN4O6S2 — CID 138651292

About 1-(1,3-benzodioxol-5-ylmethyl)-3-fluoro-5-[6-methyl-2-[3-phenyl-3-(1,3-thiazol-5-ylmethoxy)propyl]sulfonylpyrimidin-4-yl]pyridin-2-one

1-(1,3-benzodioxol-5-ylmethyl)-3-fluoro-5-[6-methyl-2-[3-phenyl-3-(1,3-thiazol-5-ylmethoxy)propyl]sulfonylpyrimidin-4-yl]pyridin-2-one (PubChem CID 138651292) has the molecular formula C31H27FN4O6S2 and a molecular weight of 634.71 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-ylmethyl)-3-fluoro-5-[6-methyl-2-[3-phenyl-3-(1,3-thiazol-5-ylmethoxy)propyl]sulfonylpyrimidin-4-yl]pyridin-2-one.

Molecular Properties

• Compound Name: 1-(1,3-benzodioxol-5-ylmethyl)-3-fluoro-5-[6-methyl-2-[3-phenyl-3-(1,3-thiazol-5-ylmethoxy)propyl]sulfonylpyrimidin-4-yl]pyridin-2-one
• PubChem CID: 138651292
• Molecular Formula: C31H27FN4O6S2
• Molecular Weight: 634.71 g/mol
• Exact Mass: 634.14
• IUPAC Name: 1-(1,3-benzodioxol-5-ylmethyl)-3-fluoro-5-[6-methyl-2-[3-phenyl-3-(1,3-thiazol-5-ylmethoxy)propyl]sulfonylpyrimidin-4-yl]pyridin-2-one
• SMILES: Cc1cc(-c2cc(F)c(=O)n(Cc3ccc4c(c3)OCO4)c2)nc(S(=O)(=O)CCC(OCc2cncs2)c2ccccc2)n1
• InChI: InChI=1S/C31H27FN4O6S2/c1-20-11-26(23-13-25(32)30(37)36(16-23)15-21-7-8-28-29(12-21)42-19-41-28)35-31(34-20)44(38,39)10-9-27(22-5-3-2-4-6-22)40-17-24-14-33-18-43-24/h2-8,11-14,16,18,27H,9-10,15,17,19H2,1H3
• InChIKey: NICATPKKDSWZAF-UHFFFAOYSA-N
• XLogP: 5.11
• TPSA: 122.50 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 11
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	634.71
LogP ≤ 5	5.11
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzodioxol-5-ylmethyl)-3-fluoro-5-[6-methyl-2-[3-phenyl-3-(1,3-thiazol-5-ylmethoxy)propyl]sulfonylpyrimidin-4-yl]pyridin-2-one?

The IUPAC name of 1-(1,3-benzodioxol-5-ylmethyl)-3-fluoro-5-[6-methyl-2-[3-phenyl-3-(1,3-thiazol-5-ylmethoxy)propyl]sulfonylpyrimidin-4-yl]pyridin-2-one (CID 138651292) is 1-(1,3-benzodioxol-5-ylmethyl)-3-fluoro-5-[6-methyl-2-[3-phenyl-3-(1,3-thiazol-5-ylmethoxy)propyl]sulfonylpyrimidin-4-yl]pyridin-2-one.

What is the SMILES notation for 1-(1,3-benzodioxol-5-ylmethyl)-3-fluoro-5-[6-methyl-2-[3-phenyl-3-(1,3-thiazol-5-ylmethoxy)propyl]sulfonylpyrimidin-4-yl]pyridin-2-one?

The canonical SMILES for 1-(1,3-benzodioxol-5-ylmethyl)-3-fluoro-5-[6-methyl-2-[3-phenyl-3-(1,3-thiazol-5-ylmethoxy)propyl]sulfonylpyrimidin-4-yl]pyridin-2-one is Cc1cc(-c2cc(F)c(=O)n(Cc3ccc4c(c3)OCO4)c2)nc(S(=O)(=O)CCC(OCc2cncs2)c2ccccc2)n1.

What is the InChIKey of 1-(1,3-benzodioxol-5-ylmethyl)-3-fluoro-5-[6-methyl-2-[3-phenyl-3-(1,3-thiazol-5-ylmethoxy)propyl]sulfonylpyrimidin-4-yl]pyridin-2-one?

The InChIKey is NICATPKKDSWZAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H27FN4O6S2/c1-20-11-26(23-13-25(32)30(37)36(16-23)15-21-7-8-28-29(12-21)42-19-41-28)35-31(34-20)44(38,39)10-9-27(22-5-3-2-4-6-22)40-17-24-14-33-18-43-24/h2-8,11-14,16,18,27H,9-10,15,17,19H2,1H3.

What are the key properties of 1-(1,3-benzodioxol-5-ylmethyl)-3-fluoro-5-[6-methyl-2-[3-phenyl-3-(1,3-thiazol-5-ylmethoxy)propyl]sulfonylpyrimidin-4-yl]pyridin-2-one?

1-(1,3-benzodioxol-5-ylmethyl)-3-fluoro-5-[6-methyl-2-[3-phenyl-3-(1,3-thiazol-5-ylmethoxy)propyl]sulfonylpyrimidin-4-yl]pyridin-2-one has a molecular weight of 634.71 g/mol, XLogP of 5.11, 11 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(1,3-benzodioxol-5-ylmethyl)-3-fluoro-5-[6-methyl-2-[3-phenyl-3-(1,3-thiazol-5-ylmethoxy)propyl]sulfonylpyrimidin-4-yl]pyridin-2-one is sourced from PubChem (CID 138651292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).