5-[6-(difluoromethyl)-2-(4-oxoundecylsulfinyl)pyrimidin-4-yl]-1-[(3,4-dimethoxyphenyl)methyl]pyridin-2-one;5-[6-(difluoromethyl)-2-(4-oxoundecylsulfonyl)pyrimidin-4-yl]-1-[(3,4-dimethoxyphenyl)methyl]pyridin-2-one

C60H74F4N6O11S2 — CID 161265875

IUPAC5-[6-(difluoromethyl)-2-(4-oxoundecylsulfinyl)pyrimidin-4-yl]-1-[(3,4-dimethoxyphenyl)methyl]pyridin-2-one;5-[6-(difluoromethyl)-2-(4-oxoundecylsulfonyl)pyrimidin-4-yl]-1-[(3,4-dimethoxyphenyl)methyl]pyridin-2-one
SMILESCCCCCCCC(=O)CCCS(=O)(=O)c1nc(-c2ccc(=O)n(Cc3ccc(OC)c(OC)c3)c2)cc(C(F)F)n1.CCCCCCCC(=O)CCCS(=O)c1nc(-c2ccc(=O)n(Cc3ccc(OC)c(OC)c3)c2)cc(C(F)F)n1
InChIInChI=1S/C30H37F2N3O6S.C30H37F2N3O5S/c1-4-5-6-7-8-10-23(36)11-9-16-42(38,39)30-33-24(18-25(34-30)29(31)32)22-13-15-28(37)35(20-22)19-21-12-14-26(40-2)27(17-21)41-3;1-4-5-6-7-8-10-23(36)11-9-16-41(38)30-33-24(18-25(34-30)29(31)32)22-13-15-28(37)35(20-22)19-21-12-14-26(39-2)27(17-21)40-3/h12-15,17-18,20,29H,4-11,16,19H2,1-3H3;12-15,17-18,20,29H,4-11,16,19H2,1-3H3
InChIKeyVDEHDJHUVQBMPP-UHFFFAOYSA-N
MW1195.41 g/mol
LogP11.92
Rot. Bonds34

About 5-[6-(difluoromethyl)-2-(4-oxoundecylsulfinyl)pyrimidin-4-yl]-1-[(3,4-dimethoxyphenyl)methyl]pyridin-2-one;5-[6-(difluoromethyl)-2-(4-oxoundecylsulfonyl)pyrimidin-4-yl]-1-[(3,4-dimethoxyphenyl)methyl]pyridin-2-one

5-[6-(difluoromethyl)-2-(4-oxoundecylsulfinyl)pyrimidin-4-yl]-1-[(3,4-dimethoxyphenyl)methyl]pyridin-2-one;5-[6-(difluoromethyl)-2-(4-oxoundecylsulfonyl)pyrimidin-4-yl]-1-[(3,4-dimethoxyphenyl)methyl]pyridin-2-one (PubChem CID 161265875) has the molecular formula C60H74F4N6O11S2 and a molecular weight of 1195.41 g/mol. Its IUPAC name is 5-[6-(difluoromethyl)-2-(4-oxoundecylsulfinyl)pyrimidin-4-yl]-1-[(3,4-dimethoxyphenyl)methyl]pyridin-2-one;5-[6-(difluoromethyl)-2-(4-oxoundecylsulfonyl)pyrimidin-4-yl]-1-[(3,4-dimethoxyphenyl)methyl]pyridin-2-one.

Molecular Properties

Compound Name5-[6-(difluoromethyl)-2-(4-oxoundecylsulfinyl)pyrimidin-4-yl]-1-[(3,4-dimethoxyphenyl)methyl]pyridin-2-one;5-[6-(difluoromethyl)-2-(4-oxoundecylsulfonyl)pyrimidin-4-yl]-1-[(3,4-dimethoxyphenyl)methyl]pyridin-2-one
PubChem CID161265875
Molecular FormulaC60H74F4N6O11S2
Molecular Weight1195.41 g/mol
Exact Mass1194.48
IUPAC Name5-[6-(difluoromethyl)-2-(4-oxoundecylsulfinyl)pyrimidin-4-yl]-1-[(3,4-dimethoxyphenyl)methyl]pyridin-2-one;5-[6-(difluoromethyl)-2-(4-oxoundecylsulfonyl)pyrimidin-4-yl]-1-[(3,4-dimethoxyphenyl)methyl]pyridin-2-one
SMILESCCCCCCCC(=O)CCCS(=O)(=O)c1nc(-c2ccc(=O)n(Cc3ccc(OC)c(OC)c3)c2)cc(C(F)F)n1.CCCCCCCC(=O)CCCS(=O)c1nc(-c2ccc(=O)n(Cc3ccc(OC)c(OC)c3)c2)cc(C(F)F)n1
InChIInChI=1S/C30H37F2N3O6S.C30H37F2N3O5S/c1-4-5-6-7-8-10-23(36)11-9-16-42(38,39)30-33-24(18-25(34-30)29(31)32)22-13-15-28(37)35(20-22)19-21-12-14-26(40-2)27(17-21)41-3;1-4-5-6-7-8-10-23(36)11-9-16-41(38)30-33-24(18-25(34-30)29(31)32)22-13-15-28(37)35(20-22)19-21-12-14-26(39-2)27(17-21)40-3/h12-15,17-18,20,29H,4-11,16,19H2,1-3H3;12-15,17-18,20,29H,4-11,16,19H2,1-3H3
InChIKeyVDEHDJHUVQBMPP-UHFFFAOYSA-N
XLogP11.92
TPSA217.83 Ų
H-Bond Donors
H-Bond Acceptors17
Rotatable Bonds34
Heavy Atoms83
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001195.41
LogP ≤ 511.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 5-[6-(difluoromethyl)-2-(4-oxoundecylsulfinyl)pyrimidin-4-yl]-1-[(3,4-dimethoxyphenyl)methyl]pyridin-2-one;5-[6-(difluoromethyl)-2-(4-oxoundecylsulfonyl)pyrimidin-4-yl]-1-[(3,4-dimethoxyphenyl)methyl]pyridin-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[6-(difluoromethyl)-2-(4-oxoundecylsulfinyl)pyrimidin-4-yl]-1-[(3,4-dimethoxyphenyl)methyl]pyridin-2-one;5-[6-(difluoromethyl)-2-(4-oxoundecylsulfonyl)pyrimidin-4-yl]-1-[(3,4-dimethoxyphenyl)methyl]pyridin-2-one?
The IUPAC name of 5-[6-(difluoromethyl)-2-(4-oxoundecylsulfinyl)pyrimidin-4-yl]-1-[(3,4-dimethoxyphenyl)methyl]pyridin-2-one;5-[6-(difluoromethyl)-2-(4-oxoundecylsulfonyl)pyrimidin-4-yl]-1-[(3,4-dimethoxyphenyl)methyl]pyridin-2-one (CID 161265875) is 5-[6-(difluoromethyl)-2-(4-oxoundecylsulfinyl)pyrimidin-4-yl]-1-[(3,4-dimethoxyphenyl)methyl]pyridin-2-one;5-[6-(difluoromethyl)-2-(4-oxoundecylsulfonyl)pyrimidin-4-yl]-1-[(3,4-dimethoxyphenyl)methyl]pyridin-2-one.
What is the SMILES notation for 5-[6-(difluoromethyl)-2-(4-oxoundecylsulfinyl)pyrimidin-4-yl]-1-[(3,4-dimethoxyphenyl)methyl]pyridin-2-one;5-[6-(difluoromethyl)-2-(4-oxoundecylsulfonyl)pyrimidin-4-yl]-1-[(3,4-dimethoxyphenyl)methyl]pyridin-2-one?
The canonical SMILES for 5-[6-(difluoromethyl)-2-(4-oxoundecylsulfinyl)pyrimidin-4-yl]-1-[(3,4-dimethoxyphenyl)methyl]pyridin-2-one;5-[6-(difluoromethyl)-2-(4-oxoundecylsulfonyl)pyrimidin-4-yl]-1-[(3,4-dimethoxyphenyl)methyl]pyridin-2-one is CCCCCCCC(=O)CCCS(=O)(=O)c1nc(-c2ccc(=O)n(Cc3ccc(OC)c(OC)c3)c2)cc(C(F)F)n1.CCCCCCCC(=O)CCCS(=O)c1nc(-c2ccc(=O)n(Cc3ccc(OC)c(OC)c3)c2)cc(C(F)F)n1.
What is the InChIKey of 5-[6-(difluoromethyl)-2-(4-oxoundecylsulfinyl)pyrimidin-4-yl]-1-[(3,4-dimethoxyphenyl)methyl]pyridin-2-one;5-[6-(difluoromethyl)-2-(4-oxoundecylsulfonyl)pyrimidin-4-yl]-1-[(3,4-dimethoxyphenyl)methyl]pyridin-2-one?
The InChIKey is VDEHDJHUVQBMPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H37F2N3O6S.C30H37F2N3O5S/c1-4-5-6-7-8-10-23(36)11-9-16-42(38,39)30-33-24(18-25(34-30)29(31)32)22-13-15-28(37)35(20-22)19-21-12-14-26(40-2)27(17-21)41-3;1-4-5-6-7-8-10-23(36)11-9-16-41(38)30-33-24(18-25(34-30)29(31)32)22-13-15-28(37)35(20-22)19-21-12-14-26(39-2)27(17-21)40-3/h12-15,17-18,20,29H,4-11,16,19H2,1-3H3;12-15,17-18,20,29H,4-11,16,19H2,1-3H3.
What are the key properties of 5-[6-(difluoromethyl)-2-(4-oxoundecylsulfinyl)pyrimidin-4-yl]-1-[(3,4-dimethoxyphenyl)methyl]pyridin-2-one;5-[6-(difluoromethyl)-2-(4-oxoundecylsulfonyl)pyrimidin-4-yl]-1-[(3,4-dimethoxyphenyl)methyl]pyridin-2-one?
5-[6-(difluoromethyl)-2-(4-oxoundecylsulfinyl)pyrimidin-4-yl]-1-[(3,4-dimethoxyphenyl)methyl]pyridin-2-one;5-[6-(difluoromethyl)-2-(4-oxoundecylsulfonyl)pyrimidin-4-yl]-1-[(3,4-dimethoxyphenyl)methyl]pyridin-2-one has a molecular weight of 1195.41 g/mol, XLogP of 11.92, 34 rotatable bonds, 0 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[6-(difluoromethyl)-2-(4-oxoundecylsulfinyl)pyrimidin-4-yl]-1-[(3,4-dimethoxyphenyl)methyl]pyridin-2-one;5-[6-(difluoromethyl)-2-(4-oxoundecylsulfonyl)pyrimidin-4-yl]-1-[(3,4-dimethoxyphenyl)methyl]pyridin-2-one is sourced from PubChem (CID 161265875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).