2-[4-(3,4-dimethoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-N-[(4-methoxyphenyl)methyl]acetamide

C23H22F3N3O4S — CID 1166014

IUPAC2-[4-(3,4-dimethoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-N-[(4-methoxyphenyl)methyl]acetamide
SMILESCOc1ccc(CNC(=O)CSc2nc(-c3ccc(OC)c(OC)c3)cc(C(F)(F)F)n2)cc1
InChIInChI=1S/C23H22F3N3O4S/c1-31-16-7-4-14(5-8-16)12-27-21(30)13-34-22-28-17(11-20(29-22)23(24,25)26)15-6-9-18(32-2)19(10-15)33-3/h4-11H,12-13H2,1-3H3,(H,27,30)
InChIKeyYCAAHUFKDOFZDB-UHFFFAOYSA-N
MW493.51 g/mol
LogP4.60
Rot. Bonds9

About 2-[4-(3,4-dimethoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-N-[(4-methoxyphenyl)methyl]acetamide

2-[4-(3,4-dimethoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-N-[(4-methoxyphenyl)methyl]acetamide (PubChem CID 1166014) has the molecular formula C23H22F3N3O4S and a molecular weight of 493.51 g/mol. Its IUPAC name is 2-[4-(3,4-dimethoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-N-[(4-methoxyphenyl)methyl]acetamide.

Molecular Properties

Compound Name2-[4-(3,4-dimethoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-N-[(4-methoxyphenyl)methyl]acetamide
PubChem CID1166014
Molecular FormulaC23H22F3N3O4S
Molecular Weight493.51 g/mol
Exact Mass493.13
IUPAC Name2-[4-(3,4-dimethoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-N-[(4-methoxyphenyl)methyl]acetamide
SMILESCOc1ccc(CNC(=O)CSc2nc(-c3ccc(OC)c(OC)c3)cc(C(F)(F)F)n2)cc1
InChIInChI=1S/C23H22F3N3O4S/c1-31-16-7-4-14(5-8-16)12-27-21(30)13-34-22-28-17(11-20(29-22)23(24,25)26)15-6-9-18(32-2)19(10-15)33-3/h4-11H,12-13H2,1-3H3,(H,27,30)
InChIKeyYCAAHUFKDOFZDB-UHFFFAOYSA-N
XLogP4.60
TPSA82.57 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.51
LogP ≤ 54.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-(1-adamantyl)-4-[4-[1-[(3,4-dimethoxyphenyl)methyl]-6-oxopyridin-3-yl]-6-(trifluoromethyl)pyrimidin-2-yl]sulfonylbutanamide
CID 134202169
N-Benzyl-3-[4-(4-methoxy-phenyl)-6-trifluoromethyl-pyrimidin-2-ylsulfanyl]-propionamide
CID 1166561
N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[(2-fluorophenyl)methylsulfanyl]quinazolin-4-amine
CID 3592300
4-(3,4-Dimethoxyphenyl)-2-(methylsulfonyl)-6-(trifluoromethyl)pyrimidine
CID 3244140
6-(3,4-dimethoxyphenyl)-N-[2-(3,4-dimethoxyphenyl)ethyl]-2-ethoxypyrimidin-4-amine
CID 11597347
Bim-BLK-A
CID 134201882
1-[(3,4-Dimethoxyphenyl)methyl]-5-[2-(4-oxo-4-pyrrolidin-1-ylbutyl)sulfonyl-6-(trifluoromethyl)pyrimidin-4-yl]pyridin-2-one
CID 137636069
1-[(3,4-Dimethoxyphenyl)methyl]-5-[2-(3-methoxypropylsulfonyl)-6-(trifluoromethyl)pyrimidin-4-yl]pyridin-2-one
CID 137641192
4-[4-[1-[(3,4-dimethoxyphenyl)methyl]-6-oxopyridin-3-yl]-6-(trifluoromethyl)pyrimidin-2-yl]sulfonyl-N,N-dimethylbutanamide
CID 137643834
1-[(3,4-Dimethoxyphenyl)methyl]-5-[2-heptylsulfonyl-6-(trifluoromethyl)pyrimidin-4-yl]pyridin-2-one
CID 137647493
1-[(3,4-Dimethoxyphenyl)methyl]-5-[2-(4-oxo-4-piperidin-1-ylbutyl)sulfonyl-6-(trifluoromethyl)pyrimidin-4-yl]pyridin-2-one
CID 137650063
1-[(3,4-Dimethoxyphenyl)methyl]-5-[2-(2-methoxyethylsulfonyl)-6-(trifluoromethyl)pyrimidin-4-yl]pyridin-2-one
CID 137655178

Frequently Asked Questions

What is the IUPAC name of 2-[4-(3,4-dimethoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-N-[(4-methoxyphenyl)methyl]acetamide?
The IUPAC name of 2-[4-(3,4-dimethoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-N-[(4-methoxyphenyl)methyl]acetamide (CID 1166014) is 2-[4-(3,4-dimethoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-N-[(4-methoxyphenyl)methyl]acetamide.
What is the SMILES notation for 2-[4-(3,4-dimethoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-N-[(4-methoxyphenyl)methyl]acetamide?
The canonical SMILES for 2-[4-(3,4-dimethoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-N-[(4-methoxyphenyl)methyl]acetamide is COc1ccc(CNC(=O)CSc2nc(-c3ccc(OC)c(OC)c3)cc(C(F)(F)F)n2)cc1.
What is the InChIKey of 2-[4-(3,4-dimethoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-N-[(4-methoxyphenyl)methyl]acetamide?
The InChIKey is YCAAHUFKDOFZDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22F3N3O4S/c1-31-16-7-4-14(5-8-16)12-27-21(30)13-34-22-28-17(11-20(29-22)23(24,25)26)15-6-9-18(32-2)19(10-15)33-3/h4-11H,12-13H2,1-3H3,(H,27,30).
What are the key properties of 2-[4-(3,4-dimethoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-N-[(4-methoxyphenyl)methyl]acetamide?
2-[4-(3,4-dimethoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-N-[(4-methoxyphenyl)methyl]acetamide has a molecular weight of 493.51 g/mol, XLogP of 4.60, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(3,4-dimethoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-N-[(4-methoxyphenyl)methyl]acetamide is sourced from PubChem (CID 1166014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).