2-[[4-(ethylsulfanylmethyl)-6-oxo-1H-pyrimidin-2-yl]sulfanyl]-N-[2-(trifluoromethyl)phenyl]propanamide

C17H18F3N3O2S2 — CID 136686601

IUPAC2-[[4-(ethylsulfanylmethyl)-6-oxo-1H-pyrimidin-2-yl]sulfanyl]-N-[2-(trifluoromethyl)phenyl]propanamide
SMILESCCSCc1cc(=O)[nH]c(SC(C)C(=O)Nc2ccccc2C(F)(F)F)n1
InChIInChI=1S/C17H18F3N3O2S2/c1-3-26-9-11-8-14(24)23-16(21-11)27-10(2)15(25)22-13-7-5-4-6-12(13)17(18,19)20/h4-8,10H,3,9H2,1-2H3,(H,22,25)(H,21,23,24)
InChIKeyPJKZNFFQMGDQSW-UHFFFAOYSA-N
MW417.48 g/mol
LogP4.16
Rot. Bonds7

About 2-[[4-(ethylsulfanylmethyl)-6-oxo-1H-pyrimidin-2-yl]sulfanyl]-N-[2-(trifluoromethyl)phenyl]propanamide

2-[[4-(ethylsulfanylmethyl)-6-oxo-1H-pyrimidin-2-yl]sulfanyl]-N-[2-(trifluoromethyl)phenyl]propanamide (PubChem CID 136686601) has the molecular formula C17H18F3N3O2S2 and a molecular weight of 417.48 g/mol. Its IUPAC name is 2-[[4-(ethylsulfanylmethyl)-6-oxo-1H-pyrimidin-2-yl]sulfanyl]-N-[2-(trifluoromethyl)phenyl]propanamide.

Molecular Properties

Compound Name2-[[4-(ethylsulfanylmethyl)-6-oxo-1H-pyrimidin-2-yl]sulfanyl]-N-[2-(trifluoromethyl)phenyl]propanamide
PubChem CID136686601
Molecular FormulaC17H18F3N3O2S2
Molecular Weight417.48 g/mol
Exact Mass417.08
IUPAC Name2-[[4-(ethylsulfanylmethyl)-6-oxo-1H-pyrimidin-2-yl]sulfanyl]-N-[2-(trifluoromethyl)phenyl]propanamide
SMILESCCSCc1cc(=O)[nH]c(SC(C)C(=O)Nc2ccccc2C(F)(F)F)n1
InChIInChI=1S/C17H18F3N3O2S2/c1-3-26-9-11-8-14(24)23-16(21-11)27-10(2)15(25)22-13-7-5-4-6-12(13)17(18,19)20/h4-8,10H,3,9H2,1-2H3,(H,22,25)(H,21,23,24)
InChIKeyPJKZNFFQMGDQSW-UHFFFAOYSA-N
XLogP4.16
TPSA74.85 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.48
LogP ≤ 54.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-[[4-(ethylsulfanylmethyl)-6-oxo-1H-pyrimidin-2-yl]sulfanyl]-N-(2-methoxyphenyl)propanamide
CID 136686612
N-(2,5-dichlorophenyl)-2-[[4-(ethylsulfanylmethyl)-6-oxo-1H-pyrimidin-2-yl]sulfanyl]propanamide
CID 136686605
2-[[4-(ethylsulfanylmethyl)-6-oxo-1H-pyrimidin-2-yl]sulfanyl]-N-(2-methylphenyl)butanamide
CID 136686712
N-naphthalen-1-yl-2-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]propanamide
CID 136685002
2-[(4-ethyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-[4-(trifluoromethyl)phenyl]propanamide
CID 136684499
ethyl 2-[[4-(ethylsulfanylmethyl)-6-oxo-1H-pyrimidin-2-yl]sulfanyl]propanoate
CID 136686636
N-(4-ethylphenyl)-2-[[6-oxo-4-(propylsulfanylmethyl)-1H-pyrimidin-2-yl]sulfanyl]propanamide
CID 136686891
methyl 2-[6-oxo-2-[(2R)-1-oxo-1-(2-propan-2-ylanilino)propan-2-yl]sulfanyl-1H-pyrimidin-4-yl]acetate
CID 135780874
methyl 2-[2-[(2S)-1-(2-chloroanilino)-1-oxopropan-2-yl]sulfanyl-6-oxo-1H-pyrimidin-4-yl]acetate
CID 135780858
(2S)-2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-naphthalen-1-ylpropanamide
CID 135853442
2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-naphthalen-1-ylpropanamide
CID 135459282
N-(3-methoxyphenyl)-2-[[6-oxo-4-(propylsulfanylmethyl)-1H-pyrimidin-2-yl]sulfanyl]propanamide
CID 136686927

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(ethylsulfanylmethyl)-6-oxo-1H-pyrimidin-2-yl]sulfanyl]-N-[2-(trifluoromethyl)phenyl]propanamide?
The IUPAC name of 2-[[4-(ethylsulfanylmethyl)-6-oxo-1H-pyrimidin-2-yl]sulfanyl]-N-[2-(trifluoromethyl)phenyl]propanamide (CID 136686601) is 2-[[4-(ethylsulfanylmethyl)-6-oxo-1H-pyrimidin-2-yl]sulfanyl]-N-[2-(trifluoromethyl)phenyl]propanamide.
What is the SMILES notation for 2-[[4-(ethylsulfanylmethyl)-6-oxo-1H-pyrimidin-2-yl]sulfanyl]-N-[2-(trifluoromethyl)phenyl]propanamide?
The canonical SMILES for 2-[[4-(ethylsulfanylmethyl)-6-oxo-1H-pyrimidin-2-yl]sulfanyl]-N-[2-(trifluoromethyl)phenyl]propanamide is CCSCc1cc(=O)[nH]c(SC(C)C(=O)Nc2ccccc2C(F)(F)F)n1.
What is the InChIKey of 2-[[4-(ethylsulfanylmethyl)-6-oxo-1H-pyrimidin-2-yl]sulfanyl]-N-[2-(trifluoromethyl)phenyl]propanamide?
The InChIKey is PJKZNFFQMGDQSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18F3N3O2S2/c1-3-26-9-11-8-14(24)23-16(21-11)27-10(2)15(25)22-13-7-5-4-6-12(13)17(18,19)20/h4-8,10H,3,9H2,1-2H3,(H,22,25)(H,21,23,24).
What are the key properties of 2-[[4-(ethylsulfanylmethyl)-6-oxo-1H-pyrimidin-2-yl]sulfanyl]-N-[2-(trifluoromethyl)phenyl]propanamide?
2-[[4-(ethylsulfanylmethyl)-6-oxo-1H-pyrimidin-2-yl]sulfanyl]-N-[2-(trifluoromethyl)phenyl]propanamide has a molecular weight of 417.48 g/mol, XLogP of 4.16, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(ethylsulfanylmethyl)-6-oxo-1H-pyrimidin-2-yl]sulfanyl]-N-[2-(trifluoromethyl)phenyl]propanamide is sourced from PubChem (CID 136686601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).