2-[4-(3,4-dimethoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-1-[(2S,6S)-2,6-dimethylmorpholin-4-yl]ethanone

C21H24F3N3O4S — CID 1166058

IUPAC2-[4-(3,4-dimethoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-1-[(2S,6S)-2,6-dimethylmorpholin-4-yl]ethanone
SMILESCOc1ccc(-c2cc(C(F)(F)F)nc(SCC(=O)N3C[C@H](C)O[C@@H](C)C3)n2)cc1OC
InChIInChI=1S/C21H24F3N3O4S/c1-12-9-27(10-13(2)31-12)19(28)11-32-20-25-15(8-18(26-20)21(22,23)24)14-5-6-16(29-3)17(7-14)30-4/h5-8,12-13H,9-11H2,1-4H3/t12-,13-/m0/s1
InChIKeyNBLGKIWGOWTTSO-STQMWFEESA-N
MW471.50 g/mol
LogP3.91
Rot. Bonds6

About 2-[4-(3,4-dimethoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-1-[(2S,6S)-2,6-dimethylmorpholin-4-yl]ethanone

2-[4-(3,4-dimethoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-1-[(2S,6S)-2,6-dimethylmorpholin-4-yl]ethanone (PubChem CID 1166058) has the molecular formula C21H24F3N3O4S and a molecular weight of 471.50 g/mol. Its IUPAC name is 2-[4-(3,4-dimethoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-1-[(2S,6S)-2,6-dimethylmorpholin-4-yl]ethanone.

Molecular Properties

Compound Name2-[4-(3,4-dimethoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-1-[(2S,6S)-2,6-dimethylmorpholin-4-yl]ethanone
PubChem CID1166058
Molecular FormulaC21H24F3N3O4S
Molecular Weight471.50 g/mol
Exact Mass471.14
IUPAC Name2-[4-(3,4-dimethoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-1-[(2S,6S)-2,6-dimethylmorpholin-4-yl]ethanone
SMILESCOc1ccc(-c2cc(C(F)(F)F)nc(SCC(=O)N3C[C@H](C)O[C@@H](C)C3)n2)cc1OC
InChIInChI=1S/C21H24F3N3O4S/c1-12-9-27(10-13(2)31-12)19(28)11-32-20-25-15(8-18(26-20)21(22,23)24)14-5-6-16(29-3)17(7-14)30-4/h5-8,12-13H,9-11H2,1-4H3/t12-,13-/m0/s1
InChIKeyNBLGKIWGOWTTSO-STQMWFEESA-N
XLogP3.91
TPSA73.78 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.50
LogP ≤ 53.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(3,4-dimethoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-1-[(2S,6S)-2,6-dimethylmorpholin-4-yl]ethanone?
The IUPAC name of 2-[4-(3,4-dimethoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-1-[(2S,6S)-2,6-dimethylmorpholin-4-yl]ethanone (CID 1166058) is 2-[4-(3,4-dimethoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-1-[(2S,6S)-2,6-dimethylmorpholin-4-yl]ethanone.
What is the SMILES notation for 2-[4-(3,4-dimethoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-1-[(2S,6S)-2,6-dimethylmorpholin-4-yl]ethanone?
The canonical SMILES for 2-[4-(3,4-dimethoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-1-[(2S,6S)-2,6-dimethylmorpholin-4-yl]ethanone is COc1ccc(-c2cc(C(F)(F)F)nc(SCC(=O)N3C[C@H](C)O[C@@H](C)C3)n2)cc1OC.
What is the InChIKey of 2-[4-(3,4-dimethoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-1-[(2S,6S)-2,6-dimethylmorpholin-4-yl]ethanone?
The InChIKey is NBLGKIWGOWTTSO-STQMWFEESA-N. The full InChI is InChI=1S/C21H24F3N3O4S/c1-12-9-27(10-13(2)31-12)19(28)11-32-20-25-15(8-18(26-20)21(22,23)24)14-5-6-16(29-3)17(7-14)30-4/h5-8,12-13H,9-11H2,1-4H3/t12-,13-/m0/s1.
What are the key properties of 2-[4-(3,4-dimethoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-1-[(2S,6S)-2,6-dimethylmorpholin-4-yl]ethanone?
2-[4-(3,4-dimethoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-1-[(2S,6S)-2,6-dimethylmorpholin-4-yl]ethanone has a molecular weight of 471.50 g/mol, XLogP of 3.91, 6 rotatable bonds, 0 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-1-[(2S,6S)-2,6-dimethylmorpholin-4-yl]ethanone is sourced from PubChem (CID 1166058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).