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

C25H28F3N3O4S — CID 118010441

IUPAC6-(4-hydroxy-4-methylpiperidine-1-carbonyl)-5-methyl-3-(2-phenylethyl)-1-(3,3,3-trifluoropropyl)thieno[2,3-d]pyrimidine-2,4-dione
SMILESCc1c(C(=O)N2CCC(C)(O)CC2)sc2c1c(=O)n(CCc1ccccc1)c(=O)n2CCC(F)(F)F
InChIInChI=1S/C25H28F3N3O4S/c1-16-18-20(32)30(12-8-17-6-4-3-5-7-17)23(34)31(15-11-25(26,27)28)22(18)36-19(16)21(33)29-13-9-24(2,35)10-14-29/h3-7,35H,8-15H2,1-2H3
InChIKeyCFQXBOCDHKSPRV-UHFFFAOYSA-N
MW523.58 g/mol
LogP3.72
Rot. Bonds6

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

6-(4-hydroxy-4-methylpiperidine-1-carbonyl)-5-methyl-3-(2-phenylethyl)-1-(3,3,3-trifluoropropyl)thieno[2,3-d]pyrimidine-2,4-dione (PubChem CID 118010441) has the molecular formula C25H28F3N3O4S and a molecular weight of 523.58 g/mol. Its IUPAC name is 6-(4-hydroxy-4-methylpiperidine-1-carbonyl)-5-methyl-3-(2-phenylethyl)-1-(3,3,3-trifluoropropyl)thieno[2,3-d]pyrimidine-2,4-dione.

Molecular Properties

Compound Name6-(4-hydroxy-4-methylpiperidine-1-carbonyl)-5-methyl-3-(2-phenylethyl)-1-(3,3,3-trifluoropropyl)thieno[2,3-d]pyrimidine-2,4-dione
PubChem CID118010441
Molecular FormulaC25H28F3N3O4S
Molecular Weight523.58 g/mol
Exact Mass523.18
IUPAC Name6-(4-hydroxy-4-methylpiperidine-1-carbonyl)-5-methyl-3-(2-phenylethyl)-1-(3,3,3-trifluoropropyl)thieno[2,3-d]pyrimidine-2,4-dione
SMILESCc1c(C(=O)N2CCC(C)(O)CC2)sc2c1c(=O)n(CCc1ccccc1)c(=O)n2CCC(F)(F)F
InChIInChI=1S/C25H28F3N3O4S/c1-16-18-20(32)30(12-8-17-6-4-3-5-7-17)23(34)31(15-11-25(26,27)28)22(18)36-19(16)21(33)29-13-9-24(2,35)10-14-29/h3-7,35H,8-15H2,1-2H3
InChIKeyCFQXBOCDHKSPRV-UHFFFAOYSA-N
XLogP3.72
TPSA84.54 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500523.58
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 6-(4-hydroxy-4-methylpiperidine-1-carbonyl)-5-methyl-3-(2-phenylethyl)-1-(3,3,3-trifluoropropyl)thieno[2,3-d]pyrimidine-2,4-dione with MolForge

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Related Compounds

5-[(3-hydroxypropyl)thio]-3-methyl-1-(2-methylpropyl)-6-[[2-(trifluoromethyl)phenyl]methyl]thieno[2,3-d]pyrimidine-2,4(1H,3H)-dione
CID 5282547
3-methyl-1-(2-methylpropyl)-5-(piperidin-1-ylcarbonyl)-6-{[2-(trifluoromethyl)phenyl]methyl}-1H,2H,3H,4H-thieno[2,3-d]pyrimidine-2,4-dione
CID 24825264
1-[[1,2,3,4-Tetrahydro-3-methyl-1-(2-methylpropyl)-2,4-dioxo-6-[[2-(trifluoromethyl)phenyl]methyl]thieno[2,3-d]pyrimidin-5-yl]carbonyl]-pyrrolidine
CID 5282546
5-(ethylsulfanyl)-3-methyl-1-(2-methylpropyl)-6-{[2-(trifluoromethyl)phenyl]methyl}-1H,2H,3H,4H-thieno[2,3-d]pyrimidine-2,4-dione
CID 24825250
3-methyl-1-(2-methylpropyl)-5-(propan-2-ylsulfanyl)-6-{[2-(trifluoromethyl)phenyl]methyl}-1H,2H,3H,4H-thieno[2,3-d]pyrimidine-2,4-dione
CID 24825251
5-(cyclopentylsulfanyl)-3-methyl-1-(2-methylpropyl)-6-{[2-(trifluoromethyl)phenyl]methyl}-1H,2H,3H,4H-thieno[2,3-d]pyrimidine-2,4-dione
CID 24825253
5-(cyclohexylsulfanyl)-3-methyl-1-(2-methylpropyl)-6-{[2-(trifluoromethyl)phenyl]methyl}-1H,2H,3H,4H-thieno[2,3-d]pyrimidine-2,4-dione
CID 24825254
5-{[(3R)-3-hydroxypyrrolidin-1-yl]carbonyl}-3-methyl-1-(2-methylpropyl)-6-{[2-(trifluoromethyl)phenyl]methyl}-1H,2H,3H,4H-thieno[2,3-d]pyrimidine-2,4-dione
CID 24825262
5-(azetidin-1-ylcarbonyl)-3-methyl-1-(2-methylpropyl)-6-{[2-(trifluoromethyl)phenyl]methyl}-1H,2H,3H,4H-thieno[2,3-d]pyrimidine-2,4-dione
CID 24825263
N,N,3-trimethyl-1-(2-methylpropyl)-2,4-dioxo-6-{[2-(trifluoromethyl)phenyl]methyl}-1H,2H,3H,4H-thieno[2,3-d]pyrimidine-5-carboxamide
CID 24825265
5-[(3-hydroxy-3-methylazetidin-1-yl)carbonyl]-3-methyl-1-(2-methylpropyl)-6-{[2-(trifluoromethyl)phenyl]methyl}-1H,2H,3H,4H-thieno[2,3-d]pyrimidine-2,4-dione
CID 24825266
3-Ethyl-6-(4-hydroxypiperidine-1-carbonyl)-5-methyl-1-(3,3,3-trifluoropropyl)thieno[2,3-d]pyrimidine-2,4(1H,3H)-dione
CID 118016229

Frequently Asked Questions

What is the IUPAC name of 6-(4-hydroxy-4-methylpiperidine-1-carbonyl)-5-methyl-3-(2-phenylethyl)-1-(3,3,3-trifluoropropyl)thieno[2,3-d]pyrimidine-2,4-dione?
The IUPAC name of 6-(4-hydroxy-4-methylpiperidine-1-carbonyl)-5-methyl-3-(2-phenylethyl)-1-(3,3,3-trifluoropropyl)thieno[2,3-d]pyrimidine-2,4-dione (CID 118010441) is 6-(4-hydroxy-4-methylpiperidine-1-carbonyl)-5-methyl-3-(2-phenylethyl)-1-(3,3,3-trifluoropropyl)thieno[2,3-d]pyrimidine-2,4-dione.
What is the SMILES notation for 6-(4-hydroxy-4-methylpiperidine-1-carbonyl)-5-methyl-3-(2-phenylethyl)-1-(3,3,3-trifluoropropyl)thieno[2,3-d]pyrimidine-2,4-dione?
The canonical SMILES for 6-(4-hydroxy-4-methylpiperidine-1-carbonyl)-5-methyl-3-(2-phenylethyl)-1-(3,3,3-trifluoropropyl)thieno[2,3-d]pyrimidine-2,4-dione is Cc1c(C(=O)N2CCC(C)(O)CC2)sc2c1c(=O)n(CCc1ccccc1)c(=O)n2CCC(F)(F)F.
What is the InChIKey of 6-(4-hydroxy-4-methylpiperidine-1-carbonyl)-5-methyl-3-(2-phenylethyl)-1-(3,3,3-trifluoropropyl)thieno[2,3-d]pyrimidine-2,4-dione?
The InChIKey is CFQXBOCDHKSPRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28F3N3O4S/c1-16-18-20(32)30(12-8-17-6-4-3-5-7-17)23(34)31(15-11-25(26,27)28)22(18)36-19(16)21(33)29-13-9-24(2,35)10-14-29/h3-7,35H,8-15H2,1-2H3.
What are the key properties of 6-(4-hydroxy-4-methylpiperidine-1-carbonyl)-5-methyl-3-(2-phenylethyl)-1-(3,3,3-trifluoropropyl)thieno[2,3-d]pyrimidine-2,4-dione?
6-(4-hydroxy-4-methylpiperidine-1-carbonyl)-5-methyl-3-(2-phenylethyl)-1-(3,3,3-trifluoropropyl)thieno[2,3-d]pyrimidine-2,4-dione has a molecular weight of 523.58 g/mol, XLogP of 3.72, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-hydroxy-4-methylpiperidine-1-carbonyl)-5-methyl-3-(2-phenylethyl)-1-(3,3,3-trifluoropropyl)thieno[2,3-d]pyrimidine-2,4-dione is sourced from PubChem (CID 118010441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).