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

C18H17F3N2O4S — CID 118863093

IUPAC3-(3-hydroxypropyl)-1,5-dimethyl-6-[2-(trifluoromethoxy)phenyl]thieno[2,3-d]pyrimidine-2,4-dione
SMILESCc1c(-c2ccccc2OC(F)(F)F)sc2c1c(=O)n(CCCO)c(=O)n2C
InChIInChI=1S/C18H17F3N2O4S/c1-10-13-15(25)23(8-5-9-24)17(26)22(2)16(13)28-14(10)11-6-3-4-7-12(11)27-18(19,20)21/h3-4,6-7,24H,5,8-9H2,1-2H3
InChIKeyKWNPCJAHYVWYNP-UHFFFAOYSA-N
MW414.41 g/mol
LogP3.02
Rot. Bonds5

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

3-(3-hydroxypropyl)-1,5-dimethyl-6-[2-(trifluoromethoxy)phenyl]thieno[2,3-d]pyrimidine-2,4-dione (PubChem CID 118863093) 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-[2-(trifluoromethoxy)phenyl]thieno[2,3-d]pyrimidine-2,4-dione.

Molecular Properties

Compound Name3-(3-hydroxypropyl)-1,5-dimethyl-6-[2-(trifluoromethoxy)phenyl]thieno[2,3-d]pyrimidine-2,4-dione
PubChem CID118863093
Molecular FormulaC18H17F3N2O4S
Molecular Weight414.41 g/mol
Exact Mass414.09
IUPAC Name3-(3-hydroxypropyl)-1,5-dimethyl-6-[2-(trifluoromethoxy)phenyl]thieno[2,3-d]pyrimidine-2,4-dione
SMILESCc1c(-c2ccccc2OC(F)(F)F)sc2c1c(=O)n(CCCO)c(=O)n2C
InChIInChI=1S/C18H17F3N2O4S/c1-10-13-15(25)23(8-5-9-24)17(26)22(2)16(13)28-14(10)11-6-3-4-7-12(11)27-18(19,20)21/h3-4,6-7,24H,5,8-9H2,1-2H3
InChIKeyKWNPCJAHYVWYNP-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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Frequently Asked Questions

What is the IUPAC name of 3-(3-hydroxypropyl)-1,5-dimethyl-6-[2-(trifluoromethoxy)phenyl]thieno[2,3-d]pyrimidine-2,4-dione?
The IUPAC name of 3-(3-hydroxypropyl)-1,5-dimethyl-6-[2-(trifluoromethoxy)phenyl]thieno[2,3-d]pyrimidine-2,4-dione (CID 118863093) is 3-(3-hydroxypropyl)-1,5-dimethyl-6-[2-(trifluoromethoxy)phenyl]thieno[2,3-d]pyrimidine-2,4-dione.
What is the SMILES notation for 3-(3-hydroxypropyl)-1,5-dimethyl-6-[2-(trifluoromethoxy)phenyl]thieno[2,3-d]pyrimidine-2,4-dione?
The canonical SMILES for 3-(3-hydroxypropyl)-1,5-dimethyl-6-[2-(trifluoromethoxy)phenyl]thieno[2,3-d]pyrimidine-2,4-dione is Cc1c(-c2ccccc2OC(F)(F)F)sc2c1c(=O)n(CCCO)c(=O)n2C.
What is the InChIKey of 3-(3-hydroxypropyl)-1,5-dimethyl-6-[2-(trifluoromethoxy)phenyl]thieno[2,3-d]pyrimidine-2,4-dione?
The InChIKey is KWNPCJAHYVWYNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17F3N2O4S/c1-10-13-15(25)23(8-5-9-24)17(26)22(2)16(13)28-14(10)11-6-3-4-7-12(11)27-18(19,20)21/h3-4,6-7,24H,5,8-9H2,1-2H3.
What are the key properties of 3-(3-hydroxypropyl)-1,5-dimethyl-6-[2-(trifluoromethoxy)phenyl]thieno[2,3-d]pyrimidine-2,4-dione?
3-(3-hydroxypropyl)-1,5-dimethyl-6-[2-(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-[2-(trifluoromethoxy)phenyl]thieno[2,3-d]pyrimidine-2,4-dione is sourced from PubChem (CID 118863093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).