2-[4-(3,4-dimethoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-N-(5-methyl-1,2-oxazol-3-yl)acetamide

C19H17F3N4O4S — CID 653724

IUPAC2-[4-(3,4-dimethoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-N-(5-methyl-1,2-oxazol-3-yl)acetamide
SMILESCOc1ccc(-c2cc(C(F)(F)F)nc(SCC(=O)Nc3cc(C)on3)n2)cc1OC
InChIInChI=1S/C19H17F3N4O4S/c1-10-6-16(26-30-10)25-17(27)9-31-18-23-12(8-15(24-18)19(20,21)22)11-4-5-13(28-2)14(7-11)29-3/h4-8H,9H2,1-3H3,(H,25,26,27)
InChIKeyDDSAPUCNAANPSY-UHFFFAOYSA-N
MW454.43 g/mol
LogP4.21
Rot. Bonds7

About 2-[4-(3,4-dimethoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-N-(5-methyl-1,2-oxazol-3-yl)acetamide

2-[4-(3,4-dimethoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-N-(5-methyl-1,2-oxazol-3-yl)acetamide (PubChem CID 653724) has the molecular formula C19H17F3N4O4S and a molecular weight of 454.43 g/mol. Its IUPAC name is 2-[4-(3,4-dimethoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-N-(5-methyl-1,2-oxazol-3-yl)acetamide.

Molecular Properties

Compound Name2-[4-(3,4-dimethoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-N-(5-methyl-1,2-oxazol-3-yl)acetamide
PubChem CID653724
Molecular FormulaC19H17F3N4O4S
Molecular Weight454.43 g/mol
Exact Mass454.09
IUPAC Name2-[4-(3,4-dimethoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-N-(5-methyl-1,2-oxazol-3-yl)acetamide
SMILESCOc1ccc(-c2cc(C(F)(F)F)nc(SCC(=O)Nc3cc(C)on3)n2)cc1OC
InChIInChI=1S/C19H17F3N4O4S/c1-10-6-16(26-30-10)25-17(27)9-31-18-23-12(8-15(24-18)19(20,21)22)11-4-5-13(28-2)14(7-11)29-3/h4-8H,9H2,1-3H3,(H,25,26,27)
InChIKeyDDSAPUCNAANPSY-UHFFFAOYSA-N
XLogP4.21
TPSA99.37 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.43
LogP ≤ 54.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

2-{[4-(3,4-dimethoxyphenyl)-6-(trifluoromethyl)-2-pyrimidinyl]sulfanyl}-N-(4-methoxybenzyl)acetamide
CID 1166014
3-[4-(4-Methoxy-phenyl)-6-trifluoromethyl-pyrimidin-2-ylsulfanyl]-N-(5-methyl-isoxazol-3-yl)-propionamide
CID 652820
2-((4-(4-Methoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl)thio)-N-(5-methylisoxazol-3-yl)acetamide
CID 993322
N-[2-(3,4-dimethoxyphenyl)ethyl]-2-{[4-(4-methoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl}acetamide
CID 1146131
2-{[4-(3,4-dimethoxyphenyl)-6-(trifluoromethyl)-2-pyrimidinyl]sulfanyl}-N-(2-methoxybenzyl)acetamide
CID 1166044
4-[[4-(2-methoxyphenyl)-6-(trifluoromethyl)-2-pyrimidinyl]sulfonyl]-N-(5-methyl-3-isoxazolyl)butanamide
CID 3239269
4-{[4-(3,4-dimethoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfonyl}-N-(5-methylisoxazol-3-yl)butanamide
CID 5080792
2-[2-[[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]sulfanyl-N-(5-methyl-1,2-oxazol-3-yl)acetamide
CID 24979980
2-[2-[[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]sulfanyl-N-(5-methyl-1,2-oxazol-3-yl)propanamide
CID 25163693
N-Benzo[1,3]dioxol-5-yl-2-[4-(3,4-dimethoxy-phenyl)-6-trifluoromethyl-pyrimidin-2-ylsulfanyl]-acetamide
CID 1166106
3-[4-(2H-benzo[3,4-d]1,3-dioxolen-5-yl)-6-(trifluoromethyl)pyrimidin-2-ylthio]-N-(4-methylphenyl)propanamide
CID 1166256
2-{[4-(3,4-dimethoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl}-N-(2-phenylethyl)acetamide
CID 3148284

Frequently Asked Questions

What is the IUPAC name of 2-[4-(3,4-dimethoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-N-(5-methyl-1,2-oxazol-3-yl)acetamide?
The IUPAC name of 2-[4-(3,4-dimethoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-N-(5-methyl-1,2-oxazol-3-yl)acetamide (CID 653724) is 2-[4-(3,4-dimethoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-N-(5-methyl-1,2-oxazol-3-yl)acetamide.
What is the SMILES notation for 2-[4-(3,4-dimethoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-N-(5-methyl-1,2-oxazol-3-yl)acetamide?
The canonical SMILES for 2-[4-(3,4-dimethoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-N-(5-methyl-1,2-oxazol-3-yl)acetamide is COc1ccc(-c2cc(C(F)(F)F)nc(SCC(=O)Nc3cc(C)on3)n2)cc1OC.
What is the InChIKey of 2-[4-(3,4-dimethoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-N-(5-methyl-1,2-oxazol-3-yl)acetamide?
The InChIKey is DDSAPUCNAANPSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17F3N4O4S/c1-10-6-16(26-30-10)25-17(27)9-31-18-23-12(8-15(24-18)19(20,21)22)11-4-5-13(28-2)14(7-11)29-3/h4-8H,9H2,1-3H3,(H,25,26,27).
What are the key properties of 2-[4-(3,4-dimethoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-N-(5-methyl-1,2-oxazol-3-yl)acetamide?
2-[4-(3,4-dimethoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-N-(5-methyl-1,2-oxazol-3-yl)acetamide has a molecular weight of 454.43 g/mol, XLogP of 4.21, 7 rotatable bonds, 1 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-(5-methyl-1,2-oxazol-3-yl)acetamide is sourced from PubChem (CID 653724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).