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

C18H17F3N2O4S — CID 118863150

IUPAC3-(3-hydroxypropyl)-1,5-dimethyl-6-[3-(trifluoromethoxy)phenyl]thieno[2,3-d]pyrimidine-2,4-dione
SMILESCc1c(-c2cccc(OC(F)(F)F)c2)sc2c1c(=O)n(CCCO)c(=O)n2C
InChIInChI=1S/C18H17F3N2O4S/c1-10-13-15(25)23(7-4-8-24)17(26)22(2)16(13)28-14(10)11-5-3-6-12(9-11)27-18(19,20)21/h3,5-6,9,24H,4,7-8H2,1-2H3
InChIKeySASOSPXVJJAGGQ-UHFFFAOYSA-N
MW414.41 g/mol
LogP3.02
Rot. Bonds5

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

3-(3-hydroxypropyl)-1,5-dimethyl-6-[3-(trifluoromethoxy)phenyl]thieno[2,3-d]pyrimidine-2,4-dione (PubChem CID 118863150) has the molecular formula C18H17F3N2O4S and a molecular weight of 414.41 g/mol. Its IUPAC name is 3-(3-hydroxypropyl)-1,5-dimethyl-6-[3-(trifluoromethoxy)phenyl]thieno[2,3-d]pyrimidine-2,4-dione.

Molecular Properties

Compound Name3-(3-hydroxypropyl)-1,5-dimethyl-6-[3-(trifluoromethoxy)phenyl]thieno[2,3-d]pyrimidine-2,4-dione
PubChem CID118863150
Molecular FormulaC18H17F3N2O4S
Molecular Weight414.41 g/mol
Exact Mass414.09
IUPAC Name3-(3-hydroxypropyl)-1,5-dimethyl-6-[3-(trifluoromethoxy)phenyl]thieno[2,3-d]pyrimidine-2,4-dione
SMILESCc1c(-c2cccc(OC(F)(F)F)c2)sc2c1c(=O)n(CCCO)c(=O)n2C
InChIInChI=1S/C18H17F3N2O4S/c1-10-13-15(25)23(7-4-8-24)17(26)22(2)16(13)28-14(10)11-5-3-6-12(9-11)27-18(19,20)21/h3,5-6,9,24H,4,7-8H2,1-2H3
InChIKeySASOSPXVJJAGGQ-UHFFFAOYSA-N
XLogP3.02
TPSA73.46 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.41
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

6-(2-fluoro-3-methylphenyl)-3-(3-hydroxypropyl)-1,5-dimethylthieno[2,3-d]pyrimidine-2,4-dione
CID 122543915
5-[(4-chlorophenyl)methyl]-3-(3-hydroxypropyl)-1,7-dimethyl-6-[3-(trifluoromethoxy)phenyl]pyrrolo[3,2-d]pyrimidine-2,4-dione
CID 118863780
5-[(4-chlorophenyl)-hydroxymethyl]-6-[3-(1,1-difluoroethoxy)phenoxy]-3-(3-hydroxypropyl)-1-methylthieno[2,3-d]pyrimidine-2,4-dione
CID 122543918
6-[3-(1,1-difluoroethoxy)phenyl]-3-(3-hydroxypropyl)-1,5-dimethylpyrrolo[3,2-d]pyrimidine-2,4-dione
CID 122527167
5-[(5-chloro-2-pyridinyl)methyl]-6-[3-(1,1-difluoroethoxy)phenyl]-3-(3-hydroxypropyl)-1-methylpyrido[2,3-d]pyrimidine-2,4-dione
CID 122527069
1-(3-hydroxypropyl)-3-methyl-7-(2-methylpropyl)-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione
CID 90440947
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
1-(3-hydroxypropyl)-3-methyl-7-(2-methylpropyl)-8-[3-(trifluoromethoxy)phenoxy]-8,9-dihydropurine-2,6-dione
CID 129112660
5-[(4-chlorophenyl)methyl]-6-[3-(1,1-difluoroethoxy)phenyl]-3-(3-hydroxypropyl)-1-methylpyrrolo[3,2-d]pyrimidine-2,4-dione
CID 159509553
1-(3-hydroxypropyl)-3-methyl-7-[(4-methylphenyl)methyl]-8-[2-[3-(trifluoromethoxy)phenoxy]ethoxy]purine-2,6-dione
CID 162593363
7-[(4-fluorophenyl)methyl]-1-(3-hydroxypropyl)-3-methyl-8-[3-(trifluoromethoxy)phenoxy]-8,9-dihydropurine-2,6-dione
CID 129112867
7-(2,3-dihydro-1,3-thiazol-2-ylmethyl)-1-(3-hydroxypropyl)-3-methyl-8-[3-(trifluoromethoxy)phenoxy]-8,9-dihydropurine-2,6-dione
CID 129113397

Frequently Asked Questions

What is the IUPAC name of 3-(3-hydroxypropyl)-1,5-dimethyl-6-[3-(trifluoromethoxy)phenyl]thieno[2,3-d]pyrimidine-2,4-dione?
The IUPAC name of 3-(3-hydroxypropyl)-1,5-dimethyl-6-[3-(trifluoromethoxy)phenyl]thieno[2,3-d]pyrimidine-2,4-dione (CID 118863150) is 3-(3-hydroxypropyl)-1,5-dimethyl-6-[3-(trifluoromethoxy)phenyl]thieno[2,3-d]pyrimidine-2,4-dione.
What is the SMILES notation for 3-(3-hydroxypropyl)-1,5-dimethyl-6-[3-(trifluoromethoxy)phenyl]thieno[2,3-d]pyrimidine-2,4-dione?
The canonical SMILES for 3-(3-hydroxypropyl)-1,5-dimethyl-6-[3-(trifluoromethoxy)phenyl]thieno[2,3-d]pyrimidine-2,4-dione is Cc1c(-c2cccc(OC(F)(F)F)c2)sc2c1c(=O)n(CCCO)c(=O)n2C.
What is the InChIKey of 3-(3-hydroxypropyl)-1,5-dimethyl-6-[3-(trifluoromethoxy)phenyl]thieno[2,3-d]pyrimidine-2,4-dione?
The InChIKey is SASOSPXVJJAGGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17F3N2O4S/c1-10-13-15(25)23(7-4-8-24)17(26)22(2)16(13)28-14(10)11-5-3-6-12(9-11)27-18(19,20)21/h3,5-6,9,24H,4,7-8H2,1-2H3.
What are the key properties of 3-(3-hydroxypropyl)-1,5-dimethyl-6-[3-(trifluoromethoxy)phenyl]thieno[2,3-d]pyrimidine-2,4-dione?
3-(3-hydroxypropyl)-1,5-dimethyl-6-[3-(trifluoromethoxy)phenyl]thieno[2,3-d]pyrimidine-2,4-dione has a molecular weight of 414.41 g/mol, XLogP of 3.02, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-hydroxypropyl)-1,5-dimethyl-6-[3-(trifluoromethoxy)phenyl]thieno[2,3-d]pyrimidine-2,4-dione is sourced from PubChem (CID 118863150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).