5-[hydroxy-(4-methylphenyl)methyl]-1-methyl-3-[3-(oxan-2-yloxy)propyl]-6-[3-(trifluoromethoxy)phenoxy]thieno[2,3-d]pyrimidine-2,4-dione

C30H31F3N2O7S — CID 162574770

About 5-[hydroxy-(4-methylphenyl)methyl]-1-methyl-3-[3-(oxan-2-yloxy)propyl]-6-[3-(trifluoromethoxy)phenoxy]thieno[2,3-d]pyrimidine-2,4-dione

5-[hydroxy-(4-methylphenyl)methyl]-1-methyl-3-[3-(oxan-2-yloxy)propyl]-6-[3-(trifluoromethoxy)phenoxy]thieno[2,3-d]pyrimidine-2,4-dione (PubChem CID 162574770) has the molecular formula C30H31F3N2O7S and a molecular weight of 620.65 g/mol. Its IUPAC name is 5-[hydroxy-(4-methylphenyl)methyl]-1-methyl-3-[3-(oxan-2-yloxy)propyl]-6-[3-(trifluoromethoxy)phenoxy]thieno[2,3-d]pyrimidine-2,4-dione.

Molecular Properties

• Compound Name: 5-[hydroxy-(4-methylphenyl)methyl]-1-methyl-3-[3-(oxan-2-yloxy)propyl]-6-[3-(trifluoromethoxy)phenoxy]thieno[2,3-d]pyrimidine-2,4-dione
• PubChem CID: 162574770
• Molecular Formula: C30H31F3N2O7S
• Molecular Weight: 620.65 g/mol
• Exact Mass: 620.18
• IUPAC Name: 5-[hydroxy-(4-methylphenyl)methyl]-1-methyl-3-[3-(oxan-2-yloxy)propyl]-6-[3-(trifluoromethoxy)phenoxy]thieno[2,3-d]pyrimidine-2,4-dione
• SMILES: Cc1ccc(C(O)c2c(Oc3cccc(OC(F)(F)F)c3)sc3c2c(=O)n(CCCOC2CCCCO2)c(=O)n3C)cc1
• InChI: InChI=1S/C30H31F3N2O7S/c1-18-10-12-19(13-11-18)25(36)23-24-26(37)35(14-6-16-40-22-9-3-4-15-39-22)29(38)34(2)27(24)43-28(23)41-20-7-5-8-21(17-20)42-30(31,32)33/h5,7-8,10-13,17,22,25,36H,3-4,6,9,14-16H2,1-2H3
• InChIKey: XOEJUZJEUIFCQE-UHFFFAOYSA-N
• XLogP: 5.78
• TPSA: 101.15 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	620.65
LogP ≤ 5	5.78
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[hydroxy-(4-methylphenyl)methyl]-1-methyl-3-[3-(oxan-2-yloxy)propyl]-6-[3-(trifluoromethoxy)phenoxy]thieno[2,3-d]pyrimidine-2,4-dione?

The IUPAC name of 5-[hydroxy-(4-methylphenyl)methyl]-1-methyl-3-[3-(oxan-2-yloxy)propyl]-6-[3-(trifluoromethoxy)phenoxy]thieno[2,3-d]pyrimidine-2,4-dione (CID 162574770) is 5-[hydroxy-(4-methylphenyl)methyl]-1-methyl-3-[3-(oxan-2-yloxy)propyl]-6-[3-(trifluoromethoxy)phenoxy]thieno[2,3-d]pyrimidine-2,4-dione.

What is the SMILES notation for 5-[hydroxy-(4-methylphenyl)methyl]-1-methyl-3-[3-(oxan-2-yloxy)propyl]-6-[3-(trifluoromethoxy)phenoxy]thieno[2,3-d]pyrimidine-2,4-dione?

The canonical SMILES for 5-[hydroxy-(4-methylphenyl)methyl]-1-methyl-3-[3-(oxan-2-yloxy)propyl]-6-[3-(trifluoromethoxy)phenoxy]thieno[2,3-d]pyrimidine-2,4-dione is Cc1ccc(C(O)c2c(Oc3cccc(OC(F)(F)F)c3)sc3c2c(=O)n(CCCOC2CCCCO2)c(=O)n3C)cc1.

What is the InChIKey of 5-[hydroxy-(4-methylphenyl)methyl]-1-methyl-3-[3-(oxan-2-yloxy)propyl]-6-[3-(trifluoromethoxy)phenoxy]thieno[2,3-d]pyrimidine-2,4-dione?

The InChIKey is XOEJUZJEUIFCQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31F3N2O7S/c1-18-10-12-19(13-11-18)25(36)23-24-26(37)35(14-6-16-40-22-9-3-4-15-39-22)29(38)34(2)27(24)43-28(23)41-20-7-5-8-21(17-20)42-30(31,32)33/h5,7-8,10-13,17,22,25,36H,3-4,6,9,14-16H2,1-2H3.

What are the key properties of 5-[hydroxy-(4-methylphenyl)methyl]-1-methyl-3-[3-(oxan-2-yloxy)propyl]-6-[3-(trifluoromethoxy)phenoxy]thieno[2,3-d]pyrimidine-2,4-dione?

5-[hydroxy-(4-methylphenyl)methyl]-1-methyl-3-[3-(oxan-2-yloxy)propyl]-6-[3-(trifluoromethoxy)phenoxy]thieno[2,3-d]pyrimidine-2,4-dione has a molecular weight of 620.65 g/mol, XLogP of 5.78, 10 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[hydroxy-(4-methylphenyl)methyl]-1-methyl-3-[3-(oxan-2-yloxy)propyl]-6-[3-(trifluoromethoxy)phenoxy]thieno[2,3-d]pyrimidine-2,4-dione is sourced from PubChem (CID 162574770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).