N-(2-methoxyethyl)-3-[4-(4-methoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylpropanamide

C18H20F3N3O3S — CID 3148388

IUPACN-(2-methoxyethyl)-3-[4-(4-methoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylpropanamide
SMILESCOCCNC(=O)CCSc1nc(-c2ccc(OC)cc2)cc(C(F)(F)F)n1
InChIInChI=1S/C18H20F3N3O3S/c1-26-9-8-22-16(25)7-10-28-17-23-14(11-15(24-17)18(19,20)21)12-3-5-13(27-2)6-4-12/h3-6,11H,7-10H2,1-2H3,(H,22,25)
InChIKeyCLUFZVFAYAUDFY-UHFFFAOYSA-N
MW415.44 g/mol
LogP3.42
Rot. Bonds9

About N-(2-methoxyethyl)-3-[4-(4-methoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylpropanamide

N-(2-methoxyethyl)-3-[4-(4-methoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylpropanamide (PubChem CID 3148388) has the molecular formula C18H20F3N3O3S and a molecular weight of 415.44 g/mol. Its IUPAC name is N-(2-methoxyethyl)-3-[4-(4-methoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylpropanamide.

Molecular Properties

Compound NameN-(2-methoxyethyl)-3-[4-(4-methoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylpropanamide
PubChem CID3148388
Molecular FormulaC18H20F3N3O3S
Molecular Weight415.44 g/mol
Exact Mass415.12
IUPAC NameN-(2-methoxyethyl)-3-[4-(4-methoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylpropanamide
SMILESCOCCNC(=O)CCSc1nc(-c2ccc(OC)cc2)cc(C(F)(F)F)n1
InChIInChI=1S/C18H20F3N3O3S/c1-26-9-8-22-16(25)7-10-28-17-23-14(11-15(24-17)18(19,20)21)12-3-5-13(27-2)6-4-12/h3-6,11H,7-10H2,1-2H3,(H,22,25)
InChIKeyCLUFZVFAYAUDFY-UHFFFAOYSA-N
XLogP3.42
TPSA73.34 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.44
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-Benzyl-3-[4-(4-methoxy-phenyl)-6-trifluoromethyl-pyrimidin-2-ylsulfanyl]-propionamide
CID 1166561
N-(2-furylmethyl)-3-[4-(4-methoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-ylthio]propanamide
CID 653926
1-[(4-Methoxyphenyl)methyl]-5-[2-methylsulfonyl-6-(trifluoromethyl)pyrimidin-4-yl]pyridin-2-one
CID 134202046
4-(4-{[4-(2-Methoxyphenyl)-6-(trifluoromethyl)-2-pyrimidinyl]sulfonyl}butanoyl)morpholine
CID 1259370
2-{[4-(3,4-dimethoxyphenyl)-6-(trifluoromethyl)-2-pyrimidinyl]sulfanyl}-N-(4-methoxybenzyl)acetamide
CID 1166014
3-(4-Furan-2-yl-6-trifluoromethyl-pyrimidin-2-ylsulfanyl)-N-phenethyl-propionamide
CID 649170
3-[4-(4-Methoxy-phenyl)-6-trifluoromethyl-pyrimidin-2-ylsulfanyl]-N-(5-methyl-isoxazol-3-yl)-propionamide
CID 652820
2-[[4-(4-Methoxyphenyl)-2-pyrimidinyl]thio]-1-(4-morpholinyl)ethanone
CID 652943
2-[4-(4-Methoxy-phenyl)-6-trifluoromethyl-pyrimidin-2-ylsulfanyl]-acetamide
CID 653466
3-(4-Furan-2-yl-6-trifluoromethyl-pyrimidin-2-ylsulfanyl)-N-[2-(4-methoxy-phenyl)-ethyl]-propionamide
CID 653761
2-[4-(3,4-Dimethoxy-phenyl)-6-trifluoromethyl-pyrimidin-2-ylsulfanyl]-1-(2,6-dimethyl-morpholin-4-yl)-ethanone
CID 654299
N-(2-Methoxy-1-methyl-ethyl)-3-[4-(4-methoxy-phenyl)-6-trifluoromethyl-pyrimidine-2-sulfonyl]-propionamide
CID 654688

Frequently Asked Questions

What is the IUPAC name of N-(2-methoxyethyl)-3-[4-(4-methoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylpropanamide?
The IUPAC name of N-(2-methoxyethyl)-3-[4-(4-methoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylpropanamide (CID 3148388) is N-(2-methoxyethyl)-3-[4-(4-methoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylpropanamide.
What is the SMILES notation for N-(2-methoxyethyl)-3-[4-(4-methoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylpropanamide?
The canonical SMILES for N-(2-methoxyethyl)-3-[4-(4-methoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylpropanamide is COCCNC(=O)CCSc1nc(-c2ccc(OC)cc2)cc(C(F)(F)F)n1.
What is the InChIKey of N-(2-methoxyethyl)-3-[4-(4-methoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylpropanamide?
The InChIKey is CLUFZVFAYAUDFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20F3N3O3S/c1-26-9-8-22-16(25)7-10-28-17-23-14(11-15(24-17)18(19,20)21)12-3-5-13(27-2)6-4-12/h3-6,11H,7-10H2,1-2H3,(H,22,25).
What are the key properties of N-(2-methoxyethyl)-3-[4-(4-methoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylpropanamide?
N-(2-methoxyethyl)-3-[4-(4-methoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylpropanamide has a molecular weight of 415.44 g/mol, XLogP of 3.42, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-methoxyethyl)-3-[4-(4-methoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylpropanamide is sourced from PubChem (CID 3148388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).