6-butyl-5-[[4-[2-(2-cyclopropyl-2-oxoethyl)sulfonylphenyl]phenyl]methyl]-2-methyl-3-[5-(2,2,2-trifluoroethoxy)pyrimidin-2-yl]pyrimidin-4-one

C33H33F3N4O5S — CID 159583453

About 6-butyl-5-[[4-[2-(2-cyclopropyl-2-oxoethyl)sulfonylphenyl]phenyl]methyl]-2-methyl-3-[5-(2,2,2-trifluoroethoxy)pyrimidin-2-yl]pyrimidin-4-one

6-butyl-5-[[4-[2-(2-cyclopropyl-2-oxoethyl)sulfonylphenyl]phenyl]methyl]-2-methyl-3-[5-(2,2,2-trifluoroethoxy)pyrimidin-2-yl]pyrimidin-4-one (PubChem CID 159583453) has the molecular formula C33H33F3N4O5S and a molecular weight of 654.71 g/mol. Its IUPAC name is 6-butyl-5-[[4-[2-(2-cyclopropyl-2-oxoethyl)sulfonylphenyl]phenyl]methyl]-2-methyl-3-[5-(2,2,2-trifluoroethoxy)pyrimidin-2-yl]pyrimidin-4-one.

Molecular Properties

• Compound Name: 6-butyl-5-[[4-[2-(2-cyclopropyl-2-oxoethyl)sulfonylphenyl]phenyl]methyl]-2-methyl-3-[5-(2,2,2-trifluoroethoxy)pyrimidin-2-yl]pyrimidin-4-one
• PubChem CID: 159583453
• Molecular Formula: C33H33F3N4O5S
• Molecular Weight: 654.71 g/mol
• Exact Mass: 654.21
• IUPAC Name: 6-butyl-5-[[4-[2-(2-cyclopropyl-2-oxoethyl)sulfonylphenyl]phenyl]methyl]-2-methyl-3-[5-(2,2,2-trifluoroethoxy)pyrimidin-2-yl]pyrimidin-4-one
• SMILES: CCCCc1nc(C)n(-c2ncc(OCC(F)(F)F)cn2)c(=O)c1Cc1ccc(-c2ccccc2S(=O)(=O)CC(=O)C2CC2)cc1
• InChI: InChI=1S/C33H33F3N4O5S/c1-3-4-8-28-27(31(42)40(21(2)39-28)32-37-17-25(18-38-32)45-20-33(34,35)36)16-22-10-12-23(13-11-22)26-7-5-6-9-30(26)46(43,44)19-29(41)24-14-15-24/h5-7,9-13,17-18,24H,3-4,8,14-16,19-20H2,1-2H3
• InChIKey: MJHSZZHSOZJUEA-UHFFFAOYSA-N
• XLogP: 5.63
• TPSA: 121.11 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 13
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	654.71
LogP ≤ 5	5.63
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 6-butyl-5-[[4-[2-(2-cyclopropyl-2-oxoethyl)sulfonylphenyl]phenyl]methyl]-2-methyl-3-[5-(2,2,2-trifluoroethoxy)pyrimidin-2-yl]pyrimidin-4-one?

The IUPAC name of 6-butyl-5-[[4-[2-(2-cyclopropyl-2-oxoethyl)sulfonylphenyl]phenyl]methyl]-2-methyl-3-[5-(2,2,2-trifluoroethoxy)pyrimidin-2-yl]pyrimidin-4-one (CID 159583453) is 6-butyl-5-[[4-[2-(2-cyclopropyl-2-oxoethyl)sulfonylphenyl]phenyl]methyl]-2-methyl-3-[5-(2,2,2-trifluoroethoxy)pyrimidin-2-yl]pyrimidin-4-one.

What is the SMILES notation for 6-butyl-5-[[4-[2-(2-cyclopropyl-2-oxoethyl)sulfonylphenyl]phenyl]methyl]-2-methyl-3-[5-(2,2,2-trifluoroethoxy)pyrimidin-2-yl]pyrimidin-4-one?

The canonical SMILES for 6-butyl-5-[[4-[2-(2-cyclopropyl-2-oxoethyl)sulfonylphenyl]phenyl]methyl]-2-methyl-3-[5-(2,2,2-trifluoroethoxy)pyrimidin-2-yl]pyrimidin-4-one is CCCCc1nc(C)n(-c2ncc(OCC(F)(F)F)cn2)c(=O)c1Cc1ccc(-c2ccccc2S(=O)(=O)CC(=O)C2CC2)cc1.

What is the InChIKey of 6-butyl-5-[[4-[2-(2-cyclopropyl-2-oxoethyl)sulfonylphenyl]phenyl]methyl]-2-methyl-3-[5-(2,2,2-trifluoroethoxy)pyrimidin-2-yl]pyrimidin-4-one?

The InChIKey is MJHSZZHSOZJUEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H33F3N4O5S/c1-3-4-8-28-27(31(42)40(21(2)39-28)32-37-17-25(18-38-32)45-20-33(34,35)36)16-22-10-12-23(13-11-22)26-7-5-6-9-30(26)46(43,44)19-29(41)24-14-15-24/h5-7,9-13,17-18,24H,3-4,8,14-16,19-20H2,1-2H3.

What are the key properties of 6-butyl-5-[[4-[2-(2-cyclopropyl-2-oxoethyl)sulfonylphenyl]phenyl]methyl]-2-methyl-3-[5-(2,2,2-trifluoroethoxy)pyrimidin-2-yl]pyrimidin-4-one?

6-butyl-5-[[4-[2-(2-cyclopropyl-2-oxoethyl)sulfonylphenyl]phenyl]methyl]-2-methyl-3-[5-(2,2,2-trifluoroethoxy)pyrimidin-2-yl]pyrimidin-4-one has a molecular weight of 654.71 g/mol, XLogP of 5.63, 13 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 6-butyl-5-[[4-[2-(2-cyclopropyl-2-oxoethyl)sulfonylphenyl]phenyl]methyl]-2-methyl-3-[5-(2,2,2-trifluoroethoxy)pyrimidin-2-yl]pyrimidin-4-one is sourced from PubChem (CID 159583453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).