5-[2-[3-[(2,4-difluorophenyl)methoxy]-3-phenylpropyl]sulfinyl-6-methylpyrimidin-4-yl]-3-fluoro-1-(oxan-4-ylmethyl)pyridin-2-one

C32H32F3N3O4S — CID 134202256

About 5-[2-[3-[(2,4-difluorophenyl)methoxy]-3-phenylpropyl]sulfinyl-6-methylpyrimidin-4-yl]-3-fluoro-1-(oxan-4-ylmethyl)pyridin-2-one

5-[2-[3-[(2,4-difluorophenyl)methoxy]-3-phenylpropyl]sulfinyl-6-methylpyrimidin-4-yl]-3-fluoro-1-(oxan-4-ylmethyl)pyridin-2-one (PubChem CID 134202256) has the molecular formula C32H32F3N3O4S and a molecular weight of 611.69 g/mol. Its IUPAC name is 5-[2-[3-[(2,4-difluorophenyl)methoxy]-3-phenylpropyl]sulfinyl-6-methylpyrimidin-4-yl]-3-fluoro-1-(oxan-4-ylmethyl)pyridin-2-one.

Molecular Properties

• Compound Name: 5-[2-[3-[(2,4-difluorophenyl)methoxy]-3-phenylpropyl]sulfinyl-6-methylpyrimidin-4-yl]-3-fluoro-1-(oxan-4-ylmethyl)pyridin-2-one
• PubChem CID: 134202256
• Molecular Formula: C32H32F3N3O4S
• Molecular Weight: 611.69 g/mol
• Exact Mass: 611.21
• IUPAC Name: 5-[2-[3-[(2,4-difluorophenyl)methoxy]-3-phenylpropyl]sulfinyl-6-methylpyrimidin-4-yl]-3-fluoro-1-(oxan-4-ylmethyl)pyridin-2-one
• SMILES: Cc1cc(-c2cc(F)c(=O)n(CC3CCOCC3)c2)nc(S(=O)CCC(OCc2ccc(F)cc2F)c2ccccc2)n1
• InChI: InChI=1S/C32H32F3N3O4S/c1-21-15-29(25-16-28(35)31(39)38(19-25)18-22-9-12-41-13-10-22)37-32(36-21)43(40)14-11-30(23-5-3-2-4-6-23)42-20-24-7-8-26(33)17-27(24)34/h2-8,15-17,19,22,30H,9-14,18,20H2,1H3
• InChIKey: VTOTWBRQAHLXBF-UHFFFAOYSA-N
• XLogP: 5.91
• TPSA: 83.31 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	611.69
LogP ≤ 5	5.91
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 5-[2-[3-[(2,4-difluorophenyl)methoxy]-3-phenylpropyl]sulfinyl-6-methylpyrimidin-4-yl]-3-fluoro-1-(oxan-4-ylmethyl)pyridin-2-one?

The IUPAC name of 5-[2-[3-[(2,4-difluorophenyl)methoxy]-3-phenylpropyl]sulfinyl-6-methylpyrimidin-4-yl]-3-fluoro-1-(oxan-4-ylmethyl)pyridin-2-one (CID 134202256) is 5-[2-[3-[(2,4-difluorophenyl)methoxy]-3-phenylpropyl]sulfinyl-6-methylpyrimidin-4-yl]-3-fluoro-1-(oxan-4-ylmethyl)pyridin-2-one.

What is the SMILES notation for 5-[2-[3-[(2,4-difluorophenyl)methoxy]-3-phenylpropyl]sulfinyl-6-methylpyrimidin-4-yl]-3-fluoro-1-(oxan-4-ylmethyl)pyridin-2-one?

The canonical SMILES for 5-[2-[3-[(2,4-difluorophenyl)methoxy]-3-phenylpropyl]sulfinyl-6-methylpyrimidin-4-yl]-3-fluoro-1-(oxan-4-ylmethyl)pyridin-2-one is Cc1cc(-c2cc(F)c(=O)n(CC3CCOCC3)c2)nc(S(=O)CCC(OCc2ccc(F)cc2F)c2ccccc2)n1.

What is the InChIKey of 5-[2-[3-[(2,4-difluorophenyl)methoxy]-3-phenylpropyl]sulfinyl-6-methylpyrimidin-4-yl]-3-fluoro-1-(oxan-4-ylmethyl)pyridin-2-one?

The InChIKey is VTOTWBRQAHLXBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H32F3N3O4S/c1-21-15-29(25-16-28(35)31(39)38(19-25)18-22-9-12-41-13-10-22)37-32(36-21)43(40)14-11-30(23-5-3-2-4-6-23)42-20-24-7-8-26(33)17-27(24)34/h2-8,15-17,19,22,30H,9-14,18,20H2,1H3.

What are the key properties of 5-[2-[3-[(2,4-difluorophenyl)methoxy]-3-phenylpropyl]sulfinyl-6-methylpyrimidin-4-yl]-3-fluoro-1-(oxan-4-ylmethyl)pyridin-2-one?

5-[2-[3-[(2,4-difluorophenyl)methoxy]-3-phenylpropyl]sulfinyl-6-methylpyrimidin-4-yl]-3-fluoro-1-(oxan-4-ylmethyl)pyridin-2-one has a molecular weight of 611.69 g/mol, XLogP of 5.91, 11 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[2-[3-[(2,4-difluorophenyl)methoxy]-3-phenylpropyl]sulfinyl-6-methylpyrimidin-4-yl]-3-fluoro-1-(oxan-4-ylmethyl)pyridin-2-one is sourced from PubChem (CID 134202256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).