1,3-dimethyl-5-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-4a,5,6,7,8,8a-hexahydropyrido[2,3-d]pyrimidine-2,4-dione

C17H20F3N3O2S — CID 78482453

IUPAC1,3-dimethyl-5-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-4a,5,6,7,8,8a-hexahydropyrido[2,3-d]pyrimidine-2,4-dione
SMILESCN1C(=O)C2C(SCc3cccc(C(F)(F)F)c3)CCNC2N(C)C1=O
InChIInChI=1S/C17H20F3N3O2S/c1-22-14-13(15(24)23(2)16(22)25)12(6-7-21-14)26-9-10-4-3-5-11(8-10)17(18,19)20/h3-5,8,12-14,21H,6-7,9H2,1-2H3
InChIKeyUKDWMQNJDPKURL-UHFFFAOYSA-N
MW387.43 g/mol
LogP2.77
Rot. Bonds3

About 1,3-dimethyl-5-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-4a,5,6,7,8,8a-hexahydropyrido[2,3-d]pyrimidine-2,4-dione

1,3-dimethyl-5-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-4a,5,6,7,8,8a-hexahydropyrido[2,3-d]pyrimidine-2,4-dione (PubChem CID 78482453) has the molecular formula C17H20F3N3O2S and a molecular weight of 387.43 g/mol. Its IUPAC name is 1,3-dimethyl-5-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-4a,5,6,7,8,8a-hexahydropyrido[2,3-d]pyrimidine-2,4-dione.

Molecular Properties

Compound Name1,3-dimethyl-5-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-4a,5,6,7,8,8a-hexahydropyrido[2,3-d]pyrimidine-2,4-dione
PubChem CID78482453
Molecular FormulaC17H20F3N3O2S
Molecular Weight387.43 g/mol
Exact Mass387.12
IUPAC Name1,3-dimethyl-5-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-4a,5,6,7,8,8a-hexahydropyrido[2,3-d]pyrimidine-2,4-dione
SMILESCN1C(=O)C2C(SCc3cccc(C(F)(F)F)c3)CCNC2N(C)C1=O
InChIInChI=1S/C17H20F3N3O2S/c1-22-14-13(15(24)23(2)16(22)25)12(6-7-21-14)26-9-10-4-3-5-11(8-10)17(18,19)20/h3-5,8,12-14,21H,6-7,9H2,1-2H3
InChIKeyUKDWMQNJDPKURL-UHFFFAOYSA-N
XLogP2.77
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.43
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 1,3-dimethyl-5-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-4a,5,6,7,8,8a-hexahydropyrido[2,3-d]pyrimidine-2,4-dione with MolForge

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Related Compounds

1,3-dimethyl-7-(4-nitrophenyl)-5-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-4a,5,6,7,8,8a-hexahydropyrimido[4,5-d]pyrimidine-2,4-dione
CID 156589838
4-[[3-(trifluoromethyl)phenyl]methylsulfanyl]azepane
CID 115070242
1,3,9-trimethyl-8-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-5H-purin-9-ium-2,6-dione
CID 78469014
3-methyl-1-[[3-(trifluoromethyl)phenyl]methyl]piperazine-2,5-dione
CID 64881381
2-[[3-(trifluoromethyl)phenyl]methylsulfanylmethyl]pyrrolidine
CID 115070999
3-hydroxy-5-[[3-(trifluoromethyl)phenyl]methylsulfanyl]piperidin-2-one
CID 121493737
1-methyl-3-[[3-(trifluoromethyl)phenyl]methyl]piperidin-4-ol
CID 110539722
2-[[3-(trifluoromethyl)phenyl]methyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
CID 176730709
1-[[3-(trifluoromethyl)phenyl]methyl]imidazolidin-2-one
CID 112708064
2-methyl-2-[[3-(trifluoromethyl)phenyl]methyl]piperidine
CID 115058938
(3S)-3-[(2S)-1-hydroxypropan-2-yl]sulfanyl-1-[[3-(trifluoromethyl)phenyl]methyl]piperidin-2-one
CID 97336760
1-methyl-4-phenyl-6-[[3-(trifluoromethyl)phenyl]methyl]-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione
CID 42796629

Frequently Asked Questions

What is the IUPAC name of 1,3-dimethyl-5-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-4a,5,6,7,8,8a-hexahydropyrido[2,3-d]pyrimidine-2,4-dione?
The IUPAC name of 1,3-dimethyl-5-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-4a,5,6,7,8,8a-hexahydropyrido[2,3-d]pyrimidine-2,4-dione (CID 78482453) is 1,3-dimethyl-5-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-4a,5,6,7,8,8a-hexahydropyrido[2,3-d]pyrimidine-2,4-dione.
What is the SMILES notation for 1,3-dimethyl-5-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-4a,5,6,7,8,8a-hexahydropyrido[2,3-d]pyrimidine-2,4-dione?
The canonical SMILES for 1,3-dimethyl-5-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-4a,5,6,7,8,8a-hexahydropyrido[2,3-d]pyrimidine-2,4-dione is CN1C(=O)C2C(SCc3cccc(C(F)(F)F)c3)CCNC2N(C)C1=O.
What is the InChIKey of 1,3-dimethyl-5-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-4a,5,6,7,8,8a-hexahydropyrido[2,3-d]pyrimidine-2,4-dione?
The InChIKey is UKDWMQNJDPKURL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20F3N3O2S/c1-22-14-13(15(24)23(2)16(22)25)12(6-7-21-14)26-9-10-4-3-5-11(8-10)17(18,19)20/h3-5,8,12-14,21H,6-7,9H2,1-2H3.
What are the key properties of 1,3-dimethyl-5-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-4a,5,6,7,8,8a-hexahydropyrido[2,3-d]pyrimidine-2,4-dione?
1,3-dimethyl-5-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-4a,5,6,7,8,8a-hexahydropyrido[2,3-d]pyrimidine-2,4-dione has a molecular weight of 387.43 g/mol, XLogP of 2.77, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dimethyl-5-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-4a,5,6,7,8,8a-hexahydropyrido[2,3-d]pyrimidine-2,4-dione is sourced from PubChem (CID 78482453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).