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

C22H25F3N2O4S — CID 118863130

IUPAC3-(3-hydroxypropyl)-1-methyl-5-(3-methylbutyl)-6-[3-(trifluoromethoxy)phenyl]thieno[2,3-d]pyrimidine-2,4-dione
SMILESCC(C)CCc1c(-c2cccc(OC(F)(F)F)c2)sc2c1c(=O)n(CCCO)c(=O)n2C
InChIInChI=1S/C22H25F3N2O4S/c1-13(2)8-9-16-17-19(29)27(10-5-11-28)21(30)26(3)20(17)32-18(16)14-6-4-7-15(12-14)31-22(23,24)25/h4,6-7,12-13,28H,5,8-11H2,1-3H3
InChIKeyKTRHDQVQXWDJKU-UHFFFAOYSA-N
MW470.51 g/mol
LogP4.30
Rot. Bonds8

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

3-(3-hydroxypropyl)-1-methyl-5-(3-methylbutyl)-6-[3-(trifluoromethoxy)phenyl]thieno[2,3-d]pyrimidine-2,4-dione (PubChem CID 118863130) has the molecular formula C22H25F3N2O4S and a molecular weight of 470.51 g/mol. Its IUPAC name is 3-(3-hydroxypropyl)-1-methyl-5-(3-methylbutyl)-6-[3-(trifluoromethoxy)phenyl]thieno[2,3-d]pyrimidine-2,4-dione.

Molecular Properties

Compound Name3-(3-hydroxypropyl)-1-methyl-5-(3-methylbutyl)-6-[3-(trifluoromethoxy)phenyl]thieno[2,3-d]pyrimidine-2,4-dione
PubChem CID118863130
Molecular FormulaC22H25F3N2O4S
Molecular Weight470.51 g/mol
Exact Mass470.15
IUPAC Name3-(3-hydroxypropyl)-1-methyl-5-(3-methylbutyl)-6-[3-(trifluoromethoxy)phenyl]thieno[2,3-d]pyrimidine-2,4-dione
SMILESCC(C)CCc1c(-c2cccc(OC(F)(F)F)c2)sc2c1c(=O)n(CCCO)c(=O)n2C
InChIInChI=1S/C22H25F3N2O4S/c1-13(2)8-9-16-17-19(29)27(10-5-11-28)21(30)26(3)20(17)32-18(16)14-6-4-7-15(12-14)31-22(23,24)25/h4,6-7,12-13,28H,5,8-11H2,1-3H3
InChIKeyKTRHDQVQXWDJKU-UHFFFAOYSA-N
XLogP4.30
TPSA73.46 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.51
LogP ≤ 54.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-(3-hydroxypropyl)-1-methyl-5-(3-methylbutyl)-6-[3-(trifluoromethoxy)phenyl]thieno[2,3-d]pyrimidine-2,4-dione?
The IUPAC name of 3-(3-hydroxypropyl)-1-methyl-5-(3-methylbutyl)-6-[3-(trifluoromethoxy)phenyl]thieno[2,3-d]pyrimidine-2,4-dione (CID 118863130) is 3-(3-hydroxypropyl)-1-methyl-5-(3-methylbutyl)-6-[3-(trifluoromethoxy)phenyl]thieno[2,3-d]pyrimidine-2,4-dione.
What is the SMILES notation for 3-(3-hydroxypropyl)-1-methyl-5-(3-methylbutyl)-6-[3-(trifluoromethoxy)phenyl]thieno[2,3-d]pyrimidine-2,4-dione?
The canonical SMILES for 3-(3-hydroxypropyl)-1-methyl-5-(3-methylbutyl)-6-[3-(trifluoromethoxy)phenyl]thieno[2,3-d]pyrimidine-2,4-dione is CC(C)CCc1c(-c2cccc(OC(F)(F)F)c2)sc2c1c(=O)n(CCCO)c(=O)n2C.
What is the InChIKey of 3-(3-hydroxypropyl)-1-methyl-5-(3-methylbutyl)-6-[3-(trifluoromethoxy)phenyl]thieno[2,3-d]pyrimidine-2,4-dione?
The InChIKey is KTRHDQVQXWDJKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25F3N2O4S/c1-13(2)8-9-16-17-19(29)27(10-5-11-28)21(30)26(3)20(17)32-18(16)14-6-4-7-15(12-14)31-22(23,24)25/h4,6-7,12-13,28H,5,8-11H2,1-3H3.
What are the key properties of 3-(3-hydroxypropyl)-1-methyl-5-(3-methylbutyl)-6-[3-(trifluoromethoxy)phenyl]thieno[2,3-d]pyrimidine-2,4-dione?
3-(3-hydroxypropyl)-1-methyl-5-(3-methylbutyl)-6-[3-(trifluoromethoxy)phenyl]thieno[2,3-d]pyrimidine-2,4-dione has a molecular weight of 470.51 g/mol, XLogP of 4.30, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-hydroxypropyl)-1-methyl-5-(3-methylbutyl)-6-[3-(trifluoromethoxy)phenyl]thieno[2,3-d]pyrimidine-2,4-dione is sourced from PubChem (CID 118863130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).