5-(1-hydroxy-3-methylbutyl)-3-(3-hydroxypropyl)-1-methyl-6-[3-(trifluoromethoxy)phenyl]thieno[2,3-d]pyrimidine-2,4-dione

C22H25F3N2O5S — CID 118863096

IUPAC5-(1-hydroxy-3-methylbutyl)-3-(3-hydroxypropyl)-1-methyl-6-[3-(trifluoromethoxy)phenyl]thieno[2,3-d]pyrimidine-2,4-dione
SMILESCC(C)CC(O)c1c(-c2cccc(OC(F)(F)F)c2)sc2c1c(=O)n(CCCO)c(=O)n2C
InChIInChI=1S/C22H25F3N2O5S/c1-12(2)10-15(29)16-17-19(30)27(8-5-9-28)21(31)26(3)20(17)33-18(16)13-6-4-7-14(11-13)32-22(23,24)25/h4,6-7,11-12,15,28-29H,5,8-10H2,1-3H3
InChIKeyWRFTWLQYABWWDP-UHFFFAOYSA-N
MW486.51 g/mol
LogP3.79
Rot. Bonds8

About 5-(1-hydroxy-3-methylbutyl)-3-(3-hydroxypropyl)-1-methyl-6-[3-(trifluoromethoxy)phenyl]thieno[2,3-d]pyrimidine-2,4-dione

5-(1-hydroxy-3-methylbutyl)-3-(3-hydroxypropyl)-1-methyl-6-[3-(trifluoromethoxy)phenyl]thieno[2,3-d]pyrimidine-2,4-dione (PubChem CID 118863096) has the molecular formula C22H25F3N2O5S and a molecular weight of 486.51 g/mol. Its IUPAC name is 5-(1-hydroxy-3-methylbutyl)-3-(3-hydroxypropyl)-1-methyl-6-[3-(trifluoromethoxy)phenyl]thieno[2,3-d]pyrimidine-2,4-dione.

Molecular Properties

Compound Name5-(1-hydroxy-3-methylbutyl)-3-(3-hydroxypropyl)-1-methyl-6-[3-(trifluoromethoxy)phenyl]thieno[2,3-d]pyrimidine-2,4-dione
PubChem CID118863096
Molecular FormulaC22H25F3N2O5S
Molecular Weight486.51 g/mol
Exact Mass486.14
IUPAC Name5-(1-hydroxy-3-methylbutyl)-3-(3-hydroxypropyl)-1-methyl-6-[3-(trifluoromethoxy)phenyl]thieno[2,3-d]pyrimidine-2,4-dione
SMILESCC(C)CC(O)c1c(-c2cccc(OC(F)(F)F)c2)sc2c1c(=O)n(CCCO)c(=O)n2C
InChIInChI=1S/C22H25F3N2O5S/c1-12(2)10-15(29)16-17-19(30)27(8-5-9-28)21(31)26(3)20(17)33-18(16)13-6-4-7-14(11-13)32-22(23,24)25/h4,6-7,11-12,15,28-29H,5,8-10H2,1-3H3
InChIKeyWRFTWLQYABWWDP-UHFFFAOYSA-N
XLogP3.79
TPSA93.69 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.51
LogP ≤ 53.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 5-(1-hydroxy-3-methylbutyl)-3-(3-hydroxypropyl)-1-methyl-6-[3-(trifluoromethoxy)phenyl]thieno[2,3-d]pyrimidine-2,4-dione?
The IUPAC name of 5-(1-hydroxy-3-methylbutyl)-3-(3-hydroxypropyl)-1-methyl-6-[3-(trifluoromethoxy)phenyl]thieno[2,3-d]pyrimidine-2,4-dione (CID 118863096) is 5-(1-hydroxy-3-methylbutyl)-3-(3-hydroxypropyl)-1-methyl-6-[3-(trifluoromethoxy)phenyl]thieno[2,3-d]pyrimidine-2,4-dione.
What is the SMILES notation for 5-(1-hydroxy-3-methylbutyl)-3-(3-hydroxypropyl)-1-methyl-6-[3-(trifluoromethoxy)phenyl]thieno[2,3-d]pyrimidine-2,4-dione?
The canonical SMILES for 5-(1-hydroxy-3-methylbutyl)-3-(3-hydroxypropyl)-1-methyl-6-[3-(trifluoromethoxy)phenyl]thieno[2,3-d]pyrimidine-2,4-dione is CC(C)CC(O)c1c(-c2cccc(OC(F)(F)F)c2)sc2c1c(=O)n(CCCO)c(=O)n2C.
What is the InChIKey of 5-(1-hydroxy-3-methylbutyl)-3-(3-hydroxypropyl)-1-methyl-6-[3-(trifluoromethoxy)phenyl]thieno[2,3-d]pyrimidine-2,4-dione?
The InChIKey is WRFTWLQYABWWDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25F3N2O5S/c1-12(2)10-15(29)16-17-19(30)27(8-5-9-28)21(31)26(3)20(17)33-18(16)13-6-4-7-14(11-13)32-22(23,24)25/h4,6-7,11-12,15,28-29H,5,8-10H2,1-3H3.
What are the key properties of 5-(1-hydroxy-3-methylbutyl)-3-(3-hydroxypropyl)-1-methyl-6-[3-(trifluoromethoxy)phenyl]thieno[2,3-d]pyrimidine-2,4-dione?
5-(1-hydroxy-3-methylbutyl)-3-(3-hydroxypropyl)-1-methyl-6-[3-(trifluoromethoxy)phenyl]thieno[2,3-d]pyrimidine-2,4-dione has a molecular weight of 486.51 g/mol, XLogP of 3.79, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1-hydroxy-3-methylbutyl)-3-(3-hydroxypropyl)-1-methyl-6-[3-(trifluoromethoxy)phenyl]thieno[2,3-d]pyrimidine-2,4-dione is sourced from PubChem (CID 118863096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).