[(2S,6R)-2-tert-butyl-6-phenylmorpholin-4-yl]-(2-ethylpyrimidin-5-yl)methanone

C21H27N3O2 — CID 134709398

IUPAC[(2S,6R)-2-tert-butyl-6-phenylmorpholin-4-yl]-(2-ethylpyrimidin-5-yl)methanone
SMILESCCc1ncc(C(=O)N2C[C@@H](c3ccccc3)O[C@@H](C(C)(C)C)C2)cn1
InChIInChI=1S/C21H27N3O2/c1-5-19-22-11-16(12-23-19)20(25)24-13-17(15-9-7-6-8-10-15)26-18(14-24)21(2,3)4/h6-12,17-18H,5,13-14H2,1-4H3/t17-,18+/m0/s1
InChIKeyMVNXMSHFNPNZSY-ZWKOTPCHSA-N
MW353.47 g/mol
LogP3.67
Rot. Bonds3

About [(2S,6R)-2-tert-butyl-6-phenylmorpholin-4-yl]-(2-ethylpyrimidin-5-yl)methanone

[(2S,6R)-2-tert-butyl-6-phenylmorpholin-4-yl]-(2-ethylpyrimidin-5-yl)methanone (PubChem CID 134709398) has the molecular formula C21H27N3O2 and a molecular weight of 353.47 g/mol. Its IUPAC name is [(2S,6R)-2-tert-butyl-6-phenylmorpholin-4-yl]-(2-ethylpyrimidin-5-yl)methanone.

Molecular Properties

Compound Name[(2S,6R)-2-tert-butyl-6-phenylmorpholin-4-yl]-(2-ethylpyrimidin-5-yl)methanone
PubChem CID134709398
Molecular FormulaC21H27N3O2
Molecular Weight353.47 g/mol
Exact Mass353.21
IUPAC Name[(2S,6R)-2-tert-butyl-6-phenylmorpholin-4-yl]-(2-ethylpyrimidin-5-yl)methanone
SMILESCCc1ncc(C(=O)N2C[C@@H](c3ccccc3)O[C@@H](C(C)(C)C)C2)cn1
InChIInChI=1S/C21H27N3O2/c1-5-19-22-11-16(12-23-19)20(25)24-13-17(15-9-7-6-8-10-15)26-18(14-24)21(2,3)4/h6-12,17-18H,5,13-14H2,1-4H3/t17-,18+/m0/s1
InChIKeyMVNXMSHFNPNZSY-ZWKOTPCHSA-N
XLogP3.67
TPSA55.32 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.47
LogP ≤ 53.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[(2S,6R)-2-tert-butyl-6-phenylmorpholin-4-yl]-(2-pyridin-2-ylpyrimidin-5-yl)methanone
CID 155500879
(6-amino-3-pyridinyl)-[(2S,6R)-2-tert-butyl-6-phenylmorpholin-4-yl]methanone
CID 134710424
[(2S,6R)-2-tert-butyl-6-phenylmorpholin-4-yl]-pyridin-2-ylmethanone
CID 134706148
5-[(2S,6R)-2-tert-butyl-6-phenylmorpholine-4-carbonyl]-1H-pyrazin-2-one
CID 134711873
5-[(2S,6R)-2-tert-butyl-6-phenylmorpholine-4-carbonyl]-2-methyl-1H-pyrimidin-6-one
CID 134695527
[(2S,6R)-2-tert-butyl-6-phenylmorpholin-4-yl]-quinoxalin-5-ylmethanone
CID 157018261
[(2S,6R)-2-tert-butyl-6-phenylmorpholin-4-yl]-(1,3-dihydro-2-benzofuran-4-yl)methanone
CID 157016398
3-[(2S,6R)-2-tert-butyl-6-phenylmorpholine-4-carbonyl]-6-ethyl-1,5-dimethylpyridin-2-one
CID 155494033
[3-(2-aminoethoxy)-2-pyridinyl]-[(2S,6R)-2-tert-butyl-6-phenylmorpholin-4-yl]methanone
CID 155509589
[(2S,6R)-2-tert-butyl-6-phenylmorpholin-4-yl]-(5-cyclopropyl-1-methylpyrazol-3-yl)methanone
CID 155494284
1-[(2S,6R)-2-tert-butyl-6-phenylmorpholin-4-yl]-2-(4-methylsulfonylphenyl)ethanone
CID 155507799
[2-(2-aminoethoxy)-5-chlorophenyl]-[(2S,6R)-2-tert-butyl-6-phenylmorpholin-4-yl]methanone
CID 155506511

Frequently Asked Questions

What is the IUPAC name of [(2S,6R)-2-tert-butyl-6-phenylmorpholin-4-yl]-(2-ethylpyrimidin-5-yl)methanone?
The IUPAC name of [(2S,6R)-2-tert-butyl-6-phenylmorpholin-4-yl]-(2-ethylpyrimidin-5-yl)methanone (CID 134709398) is [(2S,6R)-2-tert-butyl-6-phenylmorpholin-4-yl]-(2-ethylpyrimidin-5-yl)methanone.
What is the SMILES notation for [(2S,6R)-2-tert-butyl-6-phenylmorpholin-4-yl]-(2-ethylpyrimidin-5-yl)methanone?
The canonical SMILES for [(2S,6R)-2-tert-butyl-6-phenylmorpholin-4-yl]-(2-ethylpyrimidin-5-yl)methanone is CCc1ncc(C(=O)N2C[C@@H](c3ccccc3)O[C@@H](C(C)(C)C)C2)cn1.
What is the InChIKey of [(2S,6R)-2-tert-butyl-6-phenylmorpholin-4-yl]-(2-ethylpyrimidin-5-yl)methanone?
The InChIKey is MVNXMSHFNPNZSY-ZWKOTPCHSA-N. The full InChI is InChI=1S/C21H27N3O2/c1-5-19-22-11-16(12-23-19)20(25)24-13-17(15-9-7-6-8-10-15)26-18(14-24)21(2,3)4/h6-12,17-18H,5,13-14H2,1-4H3/t17-,18+/m0/s1.
What are the key properties of [(2S,6R)-2-tert-butyl-6-phenylmorpholin-4-yl]-(2-ethylpyrimidin-5-yl)methanone?
[(2S,6R)-2-tert-butyl-6-phenylmorpholin-4-yl]-(2-ethylpyrimidin-5-yl)methanone has a molecular weight of 353.47 g/mol, XLogP of 3.67, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,6R)-2-tert-butyl-6-phenylmorpholin-4-yl]-(2-ethylpyrimidin-5-yl)methanone is sourced from PubChem (CID 134709398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).