1-(1,3-benzodioxol-5-ylmethyl)-3-fluoro-5-[2-[3-(furan-2-ylmethoxy)-3-phenylpropyl]sulfonyl-6-methylpyrimidin-4-yl]pyridin-2-one

C32H28FN3O7S — CID 138651291

About 1-(1,3-benzodioxol-5-ylmethyl)-3-fluoro-5-[2-[3-(furan-2-ylmethoxy)-3-phenylpropyl]sulfonyl-6-methylpyrimidin-4-yl]pyridin-2-one

1-(1,3-benzodioxol-5-ylmethyl)-3-fluoro-5-[2-[3-(furan-2-ylmethoxy)-3-phenylpropyl]sulfonyl-6-methylpyrimidin-4-yl]pyridin-2-one (PubChem CID 138651291) has the molecular formula C32H28FN3O7S and a molecular weight of 617.66 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-ylmethyl)-3-fluoro-5-[2-[3-(furan-2-ylmethoxy)-3-phenylpropyl]sulfonyl-6-methylpyrimidin-4-yl]pyridin-2-one.

Molecular Properties

• Compound Name: 1-(1,3-benzodioxol-5-ylmethyl)-3-fluoro-5-[2-[3-(furan-2-ylmethoxy)-3-phenylpropyl]sulfonyl-6-methylpyrimidin-4-yl]pyridin-2-one
• PubChem CID: 138651291
• Molecular Formula: C32H28FN3O7S
• Molecular Weight: 617.66 g/mol
• Exact Mass: 617.16
• IUPAC Name: 1-(1,3-benzodioxol-5-ylmethyl)-3-fluoro-5-[2-[3-(furan-2-ylmethoxy)-3-phenylpropyl]sulfonyl-6-methylpyrimidin-4-yl]pyridin-2-one
• SMILES: Cc1cc(-c2cc(F)c(=O)n(Cc3ccc4c(c3)OCO4)c2)nc(S(=O)(=O)CCC(OCc2ccco2)c2ccccc2)n1
• InChI: InChI=1S/C32H28FN3O7S/c1-21-14-27(24-16-26(33)31(37)36(18-24)17-22-9-10-29-30(15-22)43-20-42-29)35-32(34-21)44(38,39)13-11-28(23-6-3-2-4-7-23)41-19-25-8-5-12-40-25/h2-10,12,14-16,18,28H,11,13,17,19-20H2,1H3
• InChIKey: FWBZJJQIHKSGEH-UHFFFAOYSA-N
• XLogP: 5.24
• TPSA: 122.75 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	617.66
LogP ≤ 5	5.24
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzodioxol-5-ylmethyl)-3-fluoro-5-[2-[3-(furan-2-ylmethoxy)-3-phenylpropyl]sulfonyl-6-methylpyrimidin-4-yl]pyridin-2-one?

The IUPAC name of 1-(1,3-benzodioxol-5-ylmethyl)-3-fluoro-5-[2-[3-(furan-2-ylmethoxy)-3-phenylpropyl]sulfonyl-6-methylpyrimidin-4-yl]pyridin-2-one (CID 138651291) is 1-(1,3-benzodioxol-5-ylmethyl)-3-fluoro-5-[2-[3-(furan-2-ylmethoxy)-3-phenylpropyl]sulfonyl-6-methylpyrimidin-4-yl]pyridin-2-one.

What is the SMILES notation for 1-(1,3-benzodioxol-5-ylmethyl)-3-fluoro-5-[2-[3-(furan-2-ylmethoxy)-3-phenylpropyl]sulfonyl-6-methylpyrimidin-4-yl]pyridin-2-one?

The canonical SMILES for 1-(1,3-benzodioxol-5-ylmethyl)-3-fluoro-5-[2-[3-(furan-2-ylmethoxy)-3-phenylpropyl]sulfonyl-6-methylpyrimidin-4-yl]pyridin-2-one is Cc1cc(-c2cc(F)c(=O)n(Cc3ccc4c(c3)OCO4)c2)nc(S(=O)(=O)CCC(OCc2ccco2)c2ccccc2)n1.

What is the InChIKey of 1-(1,3-benzodioxol-5-ylmethyl)-3-fluoro-5-[2-[3-(furan-2-ylmethoxy)-3-phenylpropyl]sulfonyl-6-methylpyrimidin-4-yl]pyridin-2-one?

The InChIKey is FWBZJJQIHKSGEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H28FN3O7S/c1-21-14-27(24-16-26(33)31(37)36(18-24)17-22-9-10-29-30(15-22)43-20-42-29)35-32(34-21)44(38,39)13-11-28(23-6-3-2-4-7-23)41-19-25-8-5-12-40-25/h2-10,12,14-16,18,28H,11,13,17,19-20H2,1H3.

What are the key properties of 1-(1,3-benzodioxol-5-ylmethyl)-3-fluoro-5-[2-[3-(furan-2-ylmethoxy)-3-phenylpropyl]sulfonyl-6-methylpyrimidin-4-yl]pyridin-2-one?

1-(1,3-benzodioxol-5-ylmethyl)-3-fluoro-5-[2-[3-(furan-2-ylmethoxy)-3-phenylpropyl]sulfonyl-6-methylpyrimidin-4-yl]pyridin-2-one has a molecular weight of 617.66 g/mol, XLogP of 5.24, 11 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(1,3-benzodioxol-5-ylmethyl)-3-fluoro-5-[2-[3-(furan-2-ylmethoxy)-3-phenylpropyl]sulfonyl-6-methylpyrimidin-4-yl]pyridin-2-one is sourced from PubChem (CID 138651291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).