2-(4-ethyl-1-methyl-6-oxopyrimidin-2-yl)sulfanyl-N-[[3-(trifluoromethyl)phenyl]methyl]propanamide

C18H20F3N3O2S — CID 42739089

IUPAC2-(4-ethyl-1-methyl-6-oxopyrimidin-2-yl)sulfanyl-N-[[3-(trifluoromethyl)phenyl]methyl]propanamide
SMILESCCc1cc(=O)n(C)c(SC(C)C(=O)NCc2cccc(C(F)(F)F)c2)n1
InChIInChI=1S/C18H20F3N3O2S/c1-4-14-9-15(25)24(3)17(23-14)27-11(2)16(26)22-10-12-6-5-7-13(8-12)18(19,20)21/h5-9,11H,4,10H2,1-3H3,(H,22,26)
InChIKeyAXURVWHBRZEVTE-UHFFFAOYSA-N
MW399.44 g/mol
LogP3.16
Rot. Bonds6

About 2-(4-ethyl-1-methyl-6-oxopyrimidin-2-yl)sulfanyl-N-[[3-(trifluoromethyl)phenyl]methyl]propanamide

2-(4-ethyl-1-methyl-6-oxopyrimidin-2-yl)sulfanyl-N-[[3-(trifluoromethyl)phenyl]methyl]propanamide (PubChem CID 42739089) has the molecular formula C18H20F3N3O2S and a molecular weight of 399.44 g/mol. Its IUPAC name is 2-(4-ethyl-1-methyl-6-oxopyrimidin-2-yl)sulfanyl-N-[[3-(trifluoromethyl)phenyl]methyl]propanamide.

Molecular Properties

Compound Name2-(4-ethyl-1-methyl-6-oxopyrimidin-2-yl)sulfanyl-N-[[3-(trifluoromethyl)phenyl]methyl]propanamide
PubChem CID42739089
Molecular FormulaC18H20F3N3O2S
Molecular Weight399.44 g/mol
Exact Mass399.12
IUPAC Name2-(4-ethyl-1-methyl-6-oxopyrimidin-2-yl)sulfanyl-N-[[3-(trifluoromethyl)phenyl]methyl]propanamide
SMILESCCc1cc(=O)n(C)c(SC(C)C(=O)NCc2cccc(C(F)(F)F)c2)n1
InChIInChI=1S/C18H20F3N3O2S/c1-4-14-9-15(25)24(3)17(23-14)27-11(2)16(26)22-10-12-6-5-7-13(8-12)18(19,20)21/h5-9,11H,4,10H2,1-3H3,(H,22,26)
InChIKeyAXURVWHBRZEVTE-UHFFFAOYSA-N
XLogP3.16
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.44
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-(4-ethyl-1-methyl-6-oxopyrimidin-2-yl)sulfanyl-N-[[3-(trifluoromethyl)phenyl]methyl]propanamide with MolForge

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Related Compounds

2-(4-ethyl-1-methyl-6-oxopyrimidin-2-yl)sulfanyl-N-(2-methoxyethyl)propanamide
CID 42739075
(2R)-2-(4-methylphenyl)sulfanyl-N-[[3-(trifluoromethyl)phenyl]methyl]propanamide
CID 92801483
(2R)-2-(4-chlorophenyl)sulfanyl-N-[[3-(trifluoromethyl)phenyl]methyl]propanamide
CID 99864872
2-(4-ethyl-1-methyl-6-oxopyrimidin-2-yl)sulfanyl-N-(1-phenylethyl)propanamide
CID 42739064
2-acetamido-N-[[3-(trifluoromethyl)phenyl]methyl]propanamide
CID 4877482
2-methyl-3-(methylamino)-N-[[3-(trifluoromethyl)phenyl]methyl]propanamide
CID 79196060
methyl (3R)-3-methyl-4-oxo-4-[[3-(trifluoromethyl)phenyl]methylamino]butanoate
CID 68614015
(2R)-3-methyl-2-[(2-phenylacetyl)amino]-N-[[3-(trifluoromethyl)phenyl]methyl]butanamide
CID 51968871
(2S)-2-[(2R,5R)-2,5-dimethylpyrrolidin-1-yl]-N-[[3-(trifluoromethyl)phenyl]methyl]propanamide
CID 95291139
(2R)-2-(4-chlorophenyl)sulfanyl-N-[[3-(trifluoromethyl)phenyl]methyl]butanamide
CID 100546639
(2S)-2-(4-chlorophenyl)sulfanyl-N-[[3-(trifluoromethyl)phenyl]methyl]butanamide
CID 100546648
(2S)-2-amino-3,3-dimethyl-N-[[3-(trifluoromethyl)phenyl]methyl]butanamide;hydrochloride
CID 119679736

Frequently Asked Questions

What is the IUPAC name of 2-(4-ethyl-1-methyl-6-oxopyrimidin-2-yl)sulfanyl-N-[[3-(trifluoromethyl)phenyl]methyl]propanamide?
The IUPAC name of 2-(4-ethyl-1-methyl-6-oxopyrimidin-2-yl)sulfanyl-N-[[3-(trifluoromethyl)phenyl]methyl]propanamide (CID 42739089) is 2-(4-ethyl-1-methyl-6-oxopyrimidin-2-yl)sulfanyl-N-[[3-(trifluoromethyl)phenyl]methyl]propanamide.
What is the SMILES notation for 2-(4-ethyl-1-methyl-6-oxopyrimidin-2-yl)sulfanyl-N-[[3-(trifluoromethyl)phenyl]methyl]propanamide?
The canonical SMILES for 2-(4-ethyl-1-methyl-6-oxopyrimidin-2-yl)sulfanyl-N-[[3-(trifluoromethyl)phenyl]methyl]propanamide is CCc1cc(=O)n(C)c(SC(C)C(=O)NCc2cccc(C(F)(F)F)c2)n1.
What is the InChIKey of 2-(4-ethyl-1-methyl-6-oxopyrimidin-2-yl)sulfanyl-N-[[3-(trifluoromethyl)phenyl]methyl]propanamide?
The InChIKey is AXURVWHBRZEVTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20F3N3O2S/c1-4-14-9-15(25)24(3)17(23-14)27-11(2)16(26)22-10-12-6-5-7-13(8-12)18(19,20)21/h5-9,11H,4,10H2,1-3H3,(H,22,26).
What are the key properties of 2-(4-ethyl-1-methyl-6-oxopyrimidin-2-yl)sulfanyl-N-[[3-(trifluoromethyl)phenyl]methyl]propanamide?
2-(4-ethyl-1-methyl-6-oxopyrimidin-2-yl)sulfanyl-N-[[3-(trifluoromethyl)phenyl]methyl]propanamide has a molecular weight of 399.44 g/mol, XLogP of 3.16, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-ethyl-1-methyl-6-oxopyrimidin-2-yl)sulfanyl-N-[[3-(trifluoromethyl)phenyl]methyl]propanamide is sourced from PubChem (CID 42739089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).