benzyl 2-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-4-(trifluoromethyl)pyrimidine-5-carboxylate

C19H20F3N3O3 — CID 6975629

IUPACbenzyl 2-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-4-(trifluoromethyl)pyrimidine-5-carboxylate
SMILESC[C@H]1CN(c2ncc(C(=O)OCc3ccccc3)c(C(F)(F)F)n2)C[C@H](C)O1
InChIInChI=1S/C19H20F3N3O3/c1-12-9-25(10-13(2)28-12)18-23-8-15(16(24-18)19(20,21)22)17(26)27-11-14-6-4-3-5-7-14/h3-8,12-13H,9-11H2,1-2H3/t12-,13-/m0/s1
InChIKeyVKPMETAQOIDOPZ-STQMWFEESA-N
MW395.38 g/mol
LogP3.47
Rot. Bonds4

About benzyl 2-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-4-(trifluoromethyl)pyrimidine-5-carboxylate

benzyl 2-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-4-(trifluoromethyl)pyrimidine-5-carboxylate (PubChem CID 6975629) has the molecular formula C19H20F3N3O3 and a molecular weight of 395.38 g/mol. Its IUPAC name is benzyl 2-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-4-(trifluoromethyl)pyrimidine-5-carboxylate.

Molecular Properties

Compound Namebenzyl 2-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-4-(trifluoromethyl)pyrimidine-5-carboxylate
PubChem CID6975629
Molecular FormulaC19H20F3N3O3
Molecular Weight395.38 g/mol
Exact Mass395.15
IUPAC Namebenzyl 2-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-4-(trifluoromethyl)pyrimidine-5-carboxylate
SMILESC[C@H]1CN(c2ncc(C(=O)OCc3ccccc3)c(C(F)(F)F)n2)C[C@H](C)O1
InChIInChI=1S/C19H20F3N3O3/c1-12-9-25(10-13(2)28-12)18-23-8-15(16(24-18)19(20,21)22)17(26)27-11-14-6-4-3-5-7-14/h3-8,12-13H,9-11H2,1-2H3/t12-,13-/m0/s1
InChIKeyVKPMETAQOIDOPZ-STQMWFEESA-N
XLogP3.47
TPSA64.55 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.38
LogP ≤ 53.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl 2-[4-(4-benzylphthalazin-1-yl)piperazin-1-yl]-4-(trifluoromethyl)pyrimidine-5-carboxylate
CID 59240545
benzyl 4-methyl-2-[4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]pyrimidine-5-carboxylate
CID 143561740
benzyl 2-[(2S)-2,6-dimethylmorpholin-4-yl]-2-methylpropanoate
CID 134421625
methyl 2-[4-[(4-phenylmethoxyphenyl)carbamoyl]-1,4-diazepan-1-yl]-4-(trifluoromethyl)pyrimidine-5-carboxylate
CID 2811312
ethyl 2-phenyl-4-(trifluoromethyl)pyrimidine-5-carboxylate
CID 3522145
ethyl 2-[2-(furan-2-carbonyl)hydrazinyl]-4-(trifluoromethyl)pyrimidine-5-carboxylate
CID 2808705
(1-benzyl-3-phenylmethoxypyrazol-4-yl)-[(2R,6R)-2,6-dimethylmorpholin-4-yl]methanone
CID 40925650
benzyl 4-(trifluoromethyl)-1,3-thiazole-5-carboxylate
CID 170548737
benzyl 2-benzyl-6-methylmorpholine-4-carboxylate
CID 110644179
ethyl 2-(thiophen-2-ylmethyl)-4-(trifluoromethyl)pyrimidine-5-carboxylate
CID 102972564
[(2S,6R)-2,6-dimethylmorpholin-4-yl]-(6-phenylmethoxy-3-pyridinyl)methanone
CID 95277197
3-methyl-6-[[2-[5-(1-phenylmethoxycarbonylazetidin-3-yl)oxyspiro[2H-indole-3,4'-oxane]-1-yl]-4-(trifluoromethyl)pyrimidine-5-carbonyl]amino]bicyclo[3.2.1]octane-6-carboxylic acid
CID 170419496

Frequently Asked Questions

What is the IUPAC name of benzyl 2-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-4-(trifluoromethyl)pyrimidine-5-carboxylate?
The IUPAC name of benzyl 2-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-4-(trifluoromethyl)pyrimidine-5-carboxylate (CID 6975629) is benzyl 2-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-4-(trifluoromethyl)pyrimidine-5-carboxylate.
What is the SMILES notation for benzyl 2-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-4-(trifluoromethyl)pyrimidine-5-carboxylate?
The canonical SMILES for benzyl 2-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-4-(trifluoromethyl)pyrimidine-5-carboxylate is C[C@H]1CN(c2ncc(C(=O)OCc3ccccc3)c(C(F)(F)F)n2)C[C@H](C)O1.
What is the InChIKey of benzyl 2-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-4-(trifluoromethyl)pyrimidine-5-carboxylate?
The InChIKey is VKPMETAQOIDOPZ-STQMWFEESA-N. The full InChI is InChI=1S/C19H20F3N3O3/c1-12-9-25(10-13(2)28-12)18-23-8-15(16(24-18)19(20,21)22)17(26)27-11-14-6-4-3-5-7-14/h3-8,12-13H,9-11H2,1-2H3/t12-,13-/m0/s1.
What are the key properties of benzyl 2-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-4-(trifluoromethyl)pyrimidine-5-carboxylate?
benzyl 2-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-4-(trifluoromethyl)pyrimidine-5-carboxylate has a molecular weight of 395.38 g/mol, XLogP of 3.47, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-4-(trifluoromethyl)pyrimidine-5-carboxylate is sourced from PubChem (CID 6975629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).