2-[4-(3,4-dimethoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-N-[(1,3-dimethylpyrazol-4-yl)methyl]-N-methylacetamide

C22H24F3N5O3S — CID 1166127

IUPAC2-[4-(3,4-dimethoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-N-[(1,3-dimethylpyrazol-4-yl)methyl]-N-methylacetamide
SMILESCOc1ccc(-c2cc(C(F)(F)F)nc(SCC(=O)N(C)Cc3cn(C)nc3C)n2)cc1OC
InChIInChI=1S/C22H24F3N5O3S/c1-13-15(11-30(3)28-13)10-29(2)20(31)12-34-21-26-16(9-19(27-21)22(23,24)25)14-6-7-17(32-4)18(8-14)33-5/h6-9,11H,10,12H2,1-5H3
InChIKeyNGRKKPYLXKAVNR-UHFFFAOYSA-N
MW495.53 g/mol
LogP3.97
Rot. Bonds8

About 2-[4-(3,4-dimethoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-N-[(1,3-dimethylpyrazol-4-yl)methyl]-N-methylacetamide

2-[4-(3,4-dimethoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-N-[(1,3-dimethylpyrazol-4-yl)methyl]-N-methylacetamide (PubChem CID 1166127) has the molecular formula C22H24F3N5O3S and a molecular weight of 495.53 g/mol. Its IUPAC name is 2-[4-(3,4-dimethoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-N-[(1,3-dimethylpyrazol-4-yl)methyl]-N-methylacetamide.

Molecular Properties

Compound Name2-[4-(3,4-dimethoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-N-[(1,3-dimethylpyrazol-4-yl)methyl]-N-methylacetamide
PubChem CID1166127
Molecular FormulaC22H24F3N5O3S
Molecular Weight495.53 g/mol
Exact Mass495.16
IUPAC Name2-[4-(3,4-dimethoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-N-[(1,3-dimethylpyrazol-4-yl)methyl]-N-methylacetamide
SMILESCOc1ccc(-c2cc(C(F)(F)F)nc(SCC(=O)N(C)Cc3cn(C)nc3C)n2)cc1OC
InChIInChI=1S/C22H24F3N5O3S/c1-13-15(11-30(3)28-13)10-29(2)20(31)12-34-21-26-16(9-19(27-21)22(23,24)25)14-6-7-17(32-4)18(8-14)33-5/h6-9,11H,10,12H2,1-5H3
InChIKeyNGRKKPYLXKAVNR-UHFFFAOYSA-N
XLogP3.97
TPSA82.37 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.53
LogP ≤ 53.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

7-(1,3-Benzodioxol-5-yl)-2-(methylsulfanyl)[1,2,4]triazolo[1,5-a]pyrimidine
CID 1477773
1-[3-(4-Methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-2-pyrimidin-2-ylsulfanylethanone
CID 4193530
1-[(3,4-Dimethoxyphenyl)methyl]-5-[2-(4-oxo-4-pyrrolidin-1-ylbutyl)sulfonyl-6-(trifluoromethyl)pyrimidin-4-yl]pyridin-2-one
CID 137636069
2-{[4-(3,4-dimethoxyphenyl)-6-(trifluoromethyl)-2-pyrimidinyl]sulfanyl}-N-(4-methoxybenzyl)acetamide
CID 1166014
2-[4-(3,4-Dimethoxy-phenyl)-6-trifluoromethyl-pyrimidin-2-ylsulfanyl]-1-(2,6-dimethyl-morpholin-4-yl)-ethanone
CID 654299
2-{[4-(3,4-dimethoxyphenyl)-6-(trifluoromethyl)-2-pyrimidinyl]sulfanyl}-N-(2-thienylmethyl)acetamide
CID 993239
N-[2-(3,4-dimethoxyphenyl)ethyl]-2-{[4-(4-methoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl}acetamide
CID 1146131
N-[2-(3,4-dimethoxyphenyl)ethyl]-2-{[4-(4-fluorophenyl)-6-(trifluoromethyl)-2-pyrimidinyl]sulfanyl}acetamide
CID 1146220
N-benzyl-2-{[4-(3,4-dimethoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl}-N-methylacetamide
CID 1166030
2-{[4-(3,4-dimethoxyphenyl)-6-(trifluoromethyl)-2-pyrimidinyl]sulfanyl}-N-(2-methoxybenzyl)acetamide
CID 1166044
2-[4-(3,4-Dimethoxy-phenyl)-6-trifluoromethyl-pyrimidin-2-ylsulfanyl]-N-(1,5-dimethyl-1H-pyrazol-4-ylmethyl)-N-methyl-acetamide
CID 1166129
2-[4-(3,4-Dimethoxy-phenyl)-6-trifluoromethyl-pyrimidin-2-ylsulfanyl]-N-(1-ethyl-3-methyl-1H-pyrazol-4-ylmethyl)-acetamide
CID 1166131

Frequently Asked Questions

What is the IUPAC name of 2-[4-(3,4-dimethoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-N-[(1,3-dimethylpyrazol-4-yl)methyl]-N-methylacetamide?
The IUPAC name of 2-[4-(3,4-dimethoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-N-[(1,3-dimethylpyrazol-4-yl)methyl]-N-methylacetamide (CID 1166127) is 2-[4-(3,4-dimethoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-N-[(1,3-dimethylpyrazol-4-yl)methyl]-N-methylacetamide.
What is the SMILES notation for 2-[4-(3,4-dimethoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-N-[(1,3-dimethylpyrazol-4-yl)methyl]-N-methylacetamide?
The canonical SMILES for 2-[4-(3,4-dimethoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-N-[(1,3-dimethylpyrazol-4-yl)methyl]-N-methylacetamide is COc1ccc(-c2cc(C(F)(F)F)nc(SCC(=O)N(C)Cc3cn(C)nc3C)n2)cc1OC.
What is the InChIKey of 2-[4-(3,4-dimethoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-N-[(1,3-dimethylpyrazol-4-yl)methyl]-N-methylacetamide?
The InChIKey is NGRKKPYLXKAVNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24F3N5O3S/c1-13-15(11-30(3)28-13)10-29(2)20(31)12-34-21-26-16(9-19(27-21)22(23,24)25)14-6-7-17(32-4)18(8-14)33-5/h6-9,11H,10,12H2,1-5H3.
What are the key properties of 2-[4-(3,4-dimethoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-N-[(1,3-dimethylpyrazol-4-yl)methyl]-N-methylacetamide?
2-[4-(3,4-dimethoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-N-[(1,3-dimethylpyrazol-4-yl)methyl]-N-methylacetamide has a molecular weight of 495.53 g/mol, XLogP of 3.97, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(3,4-dimethoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-N-[(1,3-dimethylpyrazol-4-yl)methyl]-N-methylacetamide is sourced from PubChem (CID 1166127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).