1-(cyclohexylmethyl)-5-[2-[3-[(2,4-difluorophenyl)methoxy]-3-phenylpropyl]sulfanyl-6-methylpyrimidin-4-yl]-3-fluoropyridin-2-one;1-(cyclohexylmethyl)-5-[2-[3-[(2,4-difluorophenyl)methoxy]-3-phenylpropyl]sulfinyl-6-methylpyrimidin-4-yl]-3-fluoropyridin-2-one;1-(cyclohexylmethyl)-5-[2-[3-[(2,4-difluorophenyl)methoxy]-3-phenylpropyl]sulfonyl-6-methylpyrimidin-4-yl]-3-fluoropyridin-2-one

C99H102F9N9O9S3 — CID 161370209

About 1-(cyclohexylmethyl)-5-[2-[3-[(2,4-difluorophenyl)methoxy]-3-phenylpropyl]sulfanyl-6-methylpyrimidin-4-yl]-3-fluoropyridin-2-one;1-(cyclohexylmethyl)-5-[2-[3-[(2,4-difluorophenyl)methoxy]-3-phenylpropyl]sulfinyl-6-methylpyrimidin-4-yl]-3-fluoropyridin-2-one;1-(cyclohexylmethyl)-5-[2-[3-[(2,4-difluorophenyl)methoxy]-3-phenylpropyl]sulfonyl-6-methylpyrimidin-4-yl]-3-fluoropyridin-2-one

1-(cyclohexylmethyl)-5-[2-[3-[(2,4-difluorophenyl)methoxy]-3-phenylpropyl]sulfanyl-6-methylpyrimidin-4-yl]-3-fluoropyridin-2-one;1-(cyclohexylmethyl)-5-[2-[3-[(2,4-difluorophenyl)methoxy]-3-phenylpropyl]sulfinyl-6-methylpyrimidin-4-yl]-3-fluoropyridin-2-one;1-(cyclohexylmethyl)-5-[2-[3-[(2,4-difluorophenyl)methoxy]-3-phenylpropyl]sulfonyl-6-methylpyrimidin-4-yl]-3-fluoropyridin-2-one (PubChem CID 161370209) has the molecular formula C99H102F9N9O9S3 and a molecular weight of 1829.14 g/mol. Its IUPAC name is 1-(cyclohexylmethyl)-5-[2-[3-[(2,4-difluorophenyl)methoxy]-3-phenylpropyl]sulfanyl-6-methylpyrimidin-4-yl]-3-fluoropyridin-2-one;1-(cyclohexylmethyl)-5-[2-[3-[(2,4-difluorophenyl)methoxy]-3-phenylpropyl]sulfinyl-6-methylpyrimidin-4-yl]-3-fluoropyridin-2-one;1-(cyclohexylmethyl)-5-[2-[3-[(2,4-difluorophenyl)methoxy]-3-phenylpropyl]sulfonyl-6-methylpyrimidin-4-yl]-3-fluoropyridin-2-one.

Molecular Properties

• Compound Name: 1-(cyclohexylmethyl)-5-[2-[3-[(2,4-difluorophenyl)methoxy]-3-phenylpropyl]sulfanyl-6-methylpyrimidin-4-yl]-3-fluoropyridin-2-one;1-(cyclohexylmethyl)-5-[2-[3-[(2,4-difluorophenyl)methoxy]-3-phenylpropyl]sulfinyl-6-methylpyrimidin-4-yl]-3-fluoropyridin-2-one;1-(cyclohexylmethyl)-5-[2-[3-[(2,4-difluorophenyl)methoxy]-3-phenylpropyl]sulfonyl-6-methylpyrimidin-4-yl]-3-fluoropyridin-2-one
• PubChem CID: 161370209
• Molecular Formula: C99H102F9N9O9S3
• Molecular Weight: 1829.14 g/mol
• Exact Mass: 1827.68
• IUPAC Name: 1-(cyclohexylmethyl)-5-[2-[3-[(2,4-difluorophenyl)methoxy]-3-phenylpropyl]sulfanyl-6-methylpyrimidin-4-yl]-3-fluoropyridin-2-one;1-(cyclohexylmethyl)-5-[2-[3-[(2,4-difluorophenyl)methoxy]-3-phenylpropyl]sulfinyl-6-methylpyrimidin-4-yl]-3-fluoropyridin-2-one;1-(cyclohexylmethyl)-5-[2-[3-[(2,4-difluorophenyl)methoxy]-3-phenylpropyl]sulfonyl-6-methylpyrimidin-4-yl]-3-fluoropyridin-2-one
• SMILES: Cc1cc(-c2cc(F)c(=O)n(CC3CCCCC3)c2)nc(S(=O)(=O)CCC(OCc2ccc(F)cc2F)c2ccccc2)n1.Cc1cc(-c2cc(F)c(=O)n(CC3CCCCC3)c2)nc(S(=O)CCC(OCc2ccc(F)cc2F)c2ccccc2)n1.Cc1cc(-c2cc(F)c(=O)n(CC3CCCCC3)c2)nc(SCCC(OCc2ccc(F)cc2F)c2ccccc2)n1
• InChI: InChI=1S/C33H34F3N3O4S.C33H34F3N3O3S.C33H34F3N3O2S/c1-22-16-30(26-17-29(36)32(40)39(20-26)19-23-8-4-2-5-9-23)38-33(37-22)44(41,42)15-14-31(24-10-6-3-7-11-24)43-21-25-12-13-27(34)18-28(25)35;1-22-16-30(26-17-29(36)32(40)39(20-26)19-23-8-4-2-5-9-23)38-33(37-22)43(41)15-14-31(24-10-6-3-7-11-24)42-21-25-12-13-27(34)18-28(25)35;1-22-16-30(26-17-29(36)32(40)39(20-26)19-23-8-4-2-5-9-23)38-33(37-22)42-15-14-31(24-10-6-3-7-11-24)41-21-25-12-13-27(34)18-28(25)35/h3,6-7,10-13,16-18,20,23,31H,2,4-5,8-9,14-15,19,21H2,1H3;3,6-7,10-13,16-18,20,23,31H,2,4-5,8-9,14-15,19,21H2,1H3;3,6-7,10-13,16-18,20,23,31H,2,4-5,8-9,14-15,19,21H2,1H3
• InChIKey: VQJDCSJLPRSMCZ-UHFFFAOYSA-N
• XLogP: 21.85
• TPSA: 222.24 Ų
• H-Bond Acceptors: 19
• Rotatable Bonds: 33
• Heavy Atoms: 129
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1829.14
LogP ≤ 5	21.85
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	19

Frequently Asked Questions

What is the IUPAC name of 1-(cyclohexylmethyl)-5-[2-[3-[(2,4-difluorophenyl)methoxy]-3-phenylpropyl]sulfanyl-6-methylpyrimidin-4-yl]-3-fluoropyridin-2-one;1-(cyclohexylmethyl)-5-[2-[3-[(2,4-difluorophenyl)methoxy]-3-phenylpropyl]sulfinyl-6-methylpyrimidin-4-yl]-3-fluoropyridin-2-one;1-(cyclohexylmethyl)-5-[2-[3-[(2,4-difluorophenyl)methoxy]-3-phenylpropyl]sulfonyl-6-methylpyrimidin-4-yl]-3-fluoropyridin-2-one?

The IUPAC name of 1-(cyclohexylmethyl)-5-[2-[3-[(2,4-difluorophenyl)methoxy]-3-phenylpropyl]sulfanyl-6-methylpyrimidin-4-yl]-3-fluoropyridin-2-one;1-(cyclohexylmethyl)-5-[2-[3-[(2,4-difluorophenyl)methoxy]-3-phenylpropyl]sulfinyl-6-methylpyrimidin-4-yl]-3-fluoropyridin-2-one;1-(cyclohexylmethyl)-5-[2-[3-[(2,4-difluorophenyl)methoxy]-3-phenylpropyl]sulfonyl-6-methylpyrimidin-4-yl]-3-fluoropyridin-2-one (CID 161370209) is 1-(cyclohexylmethyl)-5-[2-[3-[(2,4-difluorophenyl)methoxy]-3-phenylpropyl]sulfanyl-6-methylpyrimidin-4-yl]-3-fluoropyridin-2-one;1-(cyclohexylmethyl)-5-[2-[3-[(2,4-difluorophenyl)methoxy]-3-phenylpropyl]sulfinyl-6-methylpyrimidin-4-yl]-3-fluoropyridin-2-one;1-(cyclohexylmethyl)-5-[2-[3-[(2,4-difluorophenyl)methoxy]-3-phenylpropyl]sulfonyl-6-methylpyrimidin-4-yl]-3-fluoropyridin-2-one.

What is the SMILES notation for 1-(cyclohexylmethyl)-5-[2-[3-[(2,4-difluorophenyl)methoxy]-3-phenylpropyl]sulfanyl-6-methylpyrimidin-4-yl]-3-fluoropyridin-2-one;1-(cyclohexylmethyl)-5-[2-[3-[(2,4-difluorophenyl)methoxy]-3-phenylpropyl]sulfinyl-6-methylpyrimidin-4-yl]-3-fluoropyridin-2-one;1-(cyclohexylmethyl)-5-[2-[3-[(2,4-difluorophenyl)methoxy]-3-phenylpropyl]sulfonyl-6-methylpyrimidin-4-yl]-3-fluoropyridin-2-one?

The canonical SMILES for 1-(cyclohexylmethyl)-5-[2-[3-[(2,4-difluorophenyl)methoxy]-3-phenylpropyl]sulfanyl-6-methylpyrimidin-4-yl]-3-fluoropyridin-2-one;1-(cyclohexylmethyl)-5-[2-[3-[(2,4-difluorophenyl)methoxy]-3-phenylpropyl]sulfinyl-6-methylpyrimidin-4-yl]-3-fluoropyridin-2-one;1-(cyclohexylmethyl)-5-[2-[3-[(2,4-difluorophenyl)methoxy]-3-phenylpropyl]sulfonyl-6-methylpyrimidin-4-yl]-3-fluoropyridin-2-one is Cc1cc(-c2cc(F)c(=O)n(CC3CCCCC3)c2)nc(S(=O)(=O)CCC(OCc2ccc(F)cc2F)c2ccccc2)n1.Cc1cc(-c2cc(F)c(=O)n(CC3CCCCC3)c2)nc(S(=O)CCC(OCc2ccc(F)cc2F)c2ccccc2)n1.Cc1cc(-c2cc(F)c(=O)n(CC3CCCCC3)c2)nc(SCCC(OCc2ccc(F)cc2F)c2ccccc2)n1.

What is the InChIKey of 1-(cyclohexylmethyl)-5-[2-[3-[(2,4-difluorophenyl)methoxy]-3-phenylpropyl]sulfanyl-6-methylpyrimidin-4-yl]-3-fluoropyridin-2-one;1-(cyclohexylmethyl)-5-[2-[3-[(2,4-difluorophenyl)methoxy]-3-phenylpropyl]sulfinyl-6-methylpyrimidin-4-yl]-3-fluoropyridin-2-one;1-(cyclohexylmethyl)-5-[2-[3-[(2,4-difluorophenyl)methoxy]-3-phenylpropyl]sulfonyl-6-methylpyrimidin-4-yl]-3-fluoropyridin-2-one?

The InChIKey is VQJDCSJLPRSMCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H34F3N3O4S.C33H34F3N3O3S.C33H34F3N3O2S/c1-22-16-30(26-17-29(36)32(40)39(20-26)19-23-8-4-2-5-9-23)38-33(37-22)44(41,42)15-14-31(24-10-6-3-7-11-24)43-21-25-12-13-27(34)18-28(25)35;1-22-16-30(26-17-29(36)32(40)39(20-26)19-23-8-4-2-5-9-23)38-33(37-22)43(41)15-14-31(24-10-6-3-7-11-24)42-21-25-12-13-27(34)18-28(25)35;1-22-16-30(26-17-29(36)32(40)39(20-26)19-23-8-4-2-5-9-23)38-33(37-22)42-15-14-31(24-10-6-3-7-11-24)41-21-25-12-13-27(34)18-28(25)35/h3,6-7,10-13,16-18,20,23,31H,2,4-5,8-9,14-15,19,21H2,1H3;3,6-7,10-13,16-18,20,23,31H,2,4-5,8-9,14-15,19,21H2,1H3;3,6-7,10-13,16-18,20,23,31H,2,4-5,8-9,14-15,19,21H2,1H3.

What are the key properties of 1-(cyclohexylmethyl)-5-[2-[3-[(2,4-difluorophenyl)methoxy]-3-phenylpropyl]sulfanyl-6-methylpyrimidin-4-yl]-3-fluoropyridin-2-one;1-(cyclohexylmethyl)-5-[2-[3-[(2,4-difluorophenyl)methoxy]-3-phenylpropyl]sulfinyl-6-methylpyrimidin-4-yl]-3-fluoropyridin-2-one;1-(cyclohexylmethyl)-5-[2-[3-[(2,4-difluorophenyl)methoxy]-3-phenylpropyl]sulfonyl-6-methylpyrimidin-4-yl]-3-fluoropyridin-2-one?

1-(cyclohexylmethyl)-5-[2-[3-[(2,4-difluorophenyl)methoxy]-3-phenylpropyl]sulfanyl-6-methylpyrimidin-4-yl]-3-fluoropyridin-2-one;1-(cyclohexylmethyl)-5-[2-[3-[(2,4-difluorophenyl)methoxy]-3-phenylpropyl]sulfinyl-6-methylpyrimidin-4-yl]-3-fluoropyridin-2-one;1-(cyclohexylmethyl)-5-[2-[3-[(2,4-difluorophenyl)methoxy]-3-phenylpropyl]sulfonyl-6-methylpyrimidin-4-yl]-3-fluoropyridin-2-one has a molecular weight of 1829.14 g/mol, XLogP of 21.85, 33 rotatable bonds, 0 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(cyclohexylmethyl)-5-[2-[3-[(2,4-difluorophenyl)methoxy]-3-phenylpropyl]sulfanyl-6-methylpyrimidin-4-yl]-3-fluoropyridin-2-one;1-(cyclohexylmethyl)-5-[2-[3-[(2,4-difluorophenyl)methoxy]-3-phenylpropyl]sulfinyl-6-methylpyrimidin-4-yl]-3-fluoropyridin-2-one;1-(cyclohexylmethyl)-5-[2-[3-[(2,4-difluorophenyl)methoxy]-3-phenylpropyl]sulfonyl-6-methylpyrimidin-4-yl]-3-fluoropyridin-2-one is sourced from PubChem (CID 161370209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).