3,5-diethyl-6-(4-hydroxy-4-methylpiperidine-1-carbonyl)-1-(3,3,3-trifluoropropyl)thieno[2,3-d]pyrimidine-2,4-dione

C20H26F3N3O4S — CID 91669198

IUPAC3,5-diethyl-6-(4-hydroxy-4-methylpiperidine-1-carbonyl)-1-(3,3,3-trifluoropropyl)thieno[2,3-d]pyrimidine-2,4-dione
SMILESCCc1c(C(=O)N2CCC(C)(O)CC2)sc2c1c(=O)n(CC)c(=O)n2CCC(F)(F)F
InChIInChI=1S/C20H26F3N3O4S/c1-4-12-13-15(27)25(5-2)18(29)26(11-8-20(21,22)23)17(13)31-14(12)16(28)24-9-6-19(3,30)7-10-24/h30H,4-11H2,1-3H3
InChIKeyVSPQQYGOYUIZOH-UHFFFAOYSA-N
MW461.51 g/mol
LogP2.75
Rot. Bonds5

About 3,5-diethyl-6-(4-hydroxy-4-methylpiperidine-1-carbonyl)-1-(3,3,3-trifluoropropyl)thieno[2,3-d]pyrimidine-2,4-dione

3,5-diethyl-6-(4-hydroxy-4-methylpiperidine-1-carbonyl)-1-(3,3,3-trifluoropropyl)thieno[2,3-d]pyrimidine-2,4-dione (PubChem CID 91669198) has the molecular formula C20H26F3N3O4S and a molecular weight of 461.51 g/mol. Its IUPAC name is 3,5-diethyl-6-(4-hydroxy-4-methylpiperidine-1-carbonyl)-1-(3,3,3-trifluoropropyl)thieno[2,3-d]pyrimidine-2,4-dione.

Molecular Properties

Compound Name3,5-diethyl-6-(4-hydroxy-4-methylpiperidine-1-carbonyl)-1-(3,3,3-trifluoropropyl)thieno[2,3-d]pyrimidine-2,4-dione
PubChem CID91669198
Molecular FormulaC20H26F3N3O4S
Molecular Weight461.51 g/mol
Exact Mass461.16
IUPAC Name3,5-diethyl-6-(4-hydroxy-4-methylpiperidine-1-carbonyl)-1-(3,3,3-trifluoropropyl)thieno[2,3-d]pyrimidine-2,4-dione
SMILESCCc1c(C(=O)N2CCC(C)(O)CC2)sc2c1c(=O)n(CC)c(=O)n2CCC(F)(F)F
InChIInChI=1S/C20H26F3N3O4S/c1-4-12-13-15(27)25(5-2)18(29)26(11-8-20(21,22)23)17(13)31-14(12)16(28)24-9-6-19(3,30)7-10-24/h30H,4-11H2,1-3H3
InChIKeyVSPQQYGOYUIZOH-UHFFFAOYSA-N
XLogP2.75
TPSA84.54 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.51
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3,5-diethyl-6-(4-hydroxy-4-methylpiperidine-1-carbonyl)-1-(3,3,3-trifluoropropyl)thieno[2,3-d]pyrimidine-2,4-dione?
The IUPAC name of 3,5-diethyl-6-(4-hydroxy-4-methylpiperidine-1-carbonyl)-1-(3,3,3-trifluoropropyl)thieno[2,3-d]pyrimidine-2,4-dione (CID 91669198) is 3,5-diethyl-6-(4-hydroxy-4-methylpiperidine-1-carbonyl)-1-(3,3,3-trifluoropropyl)thieno[2,3-d]pyrimidine-2,4-dione.
What is the SMILES notation for 3,5-diethyl-6-(4-hydroxy-4-methylpiperidine-1-carbonyl)-1-(3,3,3-trifluoropropyl)thieno[2,3-d]pyrimidine-2,4-dione?
The canonical SMILES for 3,5-diethyl-6-(4-hydroxy-4-methylpiperidine-1-carbonyl)-1-(3,3,3-trifluoropropyl)thieno[2,3-d]pyrimidine-2,4-dione is CCc1c(C(=O)N2CCC(C)(O)CC2)sc2c1c(=O)n(CC)c(=O)n2CCC(F)(F)F.
What is the InChIKey of 3,5-diethyl-6-(4-hydroxy-4-methylpiperidine-1-carbonyl)-1-(3,3,3-trifluoropropyl)thieno[2,3-d]pyrimidine-2,4-dione?
The InChIKey is VSPQQYGOYUIZOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26F3N3O4S/c1-4-12-13-15(27)25(5-2)18(29)26(11-8-20(21,22)23)17(13)31-14(12)16(28)24-9-6-19(3,30)7-10-24/h30H,4-11H2,1-3H3.
What are the key properties of 3,5-diethyl-6-(4-hydroxy-4-methylpiperidine-1-carbonyl)-1-(3,3,3-trifluoropropyl)thieno[2,3-d]pyrimidine-2,4-dione?
3,5-diethyl-6-(4-hydroxy-4-methylpiperidine-1-carbonyl)-1-(3,3,3-trifluoropropyl)thieno[2,3-d]pyrimidine-2,4-dione has a molecular weight of 461.51 g/mol, XLogP of 2.75, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-diethyl-6-(4-hydroxy-4-methylpiperidine-1-carbonyl)-1-(3,3,3-trifluoropropyl)thieno[2,3-d]pyrimidine-2,4-dione is sourced from PubChem (CID 91669198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).