(2S,6R)-2-(1,3-benzodioxol-5-yl)-6-phenyl-4-[(2-propan-2-ylpyrimidin-4-yl)methyl]morpholine

C25H27N3O3 — CID 155915214

IUPAC(2S,6R)-2-(1,3-benzodioxol-5-yl)-6-phenyl-4-[(2-propan-2-ylpyrimidin-4-yl)methyl]morpholine
SMILESCC(C)c1nccc(CN2C[C@@H](c3ccccc3)O[C@@H](c3ccc4c(c3)OCO4)C2)n1
InChIInChI=1S/C25H27N3O3/c1-17(2)25-26-11-10-20(27-25)13-28-14-23(18-6-4-3-5-7-18)31-24(15-28)19-8-9-21-22(12-19)30-16-29-21/h3-12,17,23-24H,13-16H2,1-2H3/t23-,24+/m0/s1
InChIKeyWCKVRDDGELAOQD-BJKOFHAPSA-N
MW417.51 g/mol
LogP4.64
Rot. Bonds5

About (2S,6R)-2-(1,3-benzodioxol-5-yl)-6-phenyl-4-[(2-propan-2-ylpyrimidin-4-yl)methyl]morpholine

(2S,6R)-2-(1,3-benzodioxol-5-yl)-6-phenyl-4-[(2-propan-2-ylpyrimidin-4-yl)methyl]morpholine (PubChem CID 155915214) has the molecular formula C25H27N3O3 and a molecular weight of 417.51 g/mol. Its IUPAC name is (2S,6R)-2-(1,3-benzodioxol-5-yl)-6-phenyl-4-[(2-propan-2-ylpyrimidin-4-yl)methyl]morpholine.

Molecular Properties

Compound Name(2S,6R)-2-(1,3-benzodioxol-5-yl)-6-phenyl-4-[(2-propan-2-ylpyrimidin-4-yl)methyl]morpholine
PubChem CID155915214
Molecular FormulaC25H27N3O3
Molecular Weight417.51 g/mol
Exact Mass417.21
IUPAC Name(2S,6R)-2-(1,3-benzodioxol-5-yl)-6-phenyl-4-[(2-propan-2-ylpyrimidin-4-yl)methyl]morpholine
SMILESCC(C)c1nccc(CN2C[C@@H](c3ccccc3)O[C@@H](c3ccc4c(c3)OCO4)C2)n1
InChIInChI=1S/C25H27N3O3/c1-17(2)25-26-11-10-20(27-25)13-28-14-23(18-6-4-3-5-7-18)31-24(15-28)19-8-9-21-22(12-19)30-16-29-21/h3-12,17,23-24H,13-16H2,1-2H3/t23-,24+/m0/s1
InChIKeyWCKVRDDGELAOQD-BJKOFHAPSA-N
XLogP4.64
TPSA56.71 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.51
LogP ≤ 54.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

(2S,6R)-2-(1,3-benzodioxol-5-yl)-4-[(2-ethyl-1,2,4-triazol-3-yl)methyl]-6-phenylmorpholine;formic acid
CID 155972303
2-[(2S,6R)-2-(1,3-benzodioxol-5-yl)-6-phenylmorpholin-4-yl]-1-morpholin-4-ylethanone;formic acid
CID 155971696
[(2S,6R)-2-(1,3-benzodioxol-5-yl)-6-phenylmorpholin-4-yl]-(2-methyl-1,3-thiazol-4-yl)methanone
CID 155494834
[(2S,6R)-2-(1,3-benzodioxol-5-yl)-6-phenylmorpholin-4-yl]-(1,3-dimethylpyrazol-4-yl)methanone
CID 155501846
[(2S,6R)-2-(1,3-benzodioxol-5-yl)-6-phenylmorpholin-4-yl]-[2-(methylamino)-1,3-thiazol-4-yl]methanone
CID 155915678
[(2S,6R)-2-(1,3-benzodioxol-5-yl)-6-phenylmorpholin-4-yl]-(5-methyl-1,2-oxazol-3-yl)methanone
CID 155508809
[(2S,6R)-2-(1,3-benzodioxol-5-yl)-6-phenylmorpholin-4-yl]-(1-ethylpyrazol-4-yl)methanone
CID 155503406
1-[4-phenyl-1-[(2-propan-2-ylpyrimidin-4-yl)methyl]piperidin-4-yl]ethanone
CID 56899461
(2S,6R)-2-(1,3-benzodioxol-5-yl)-6-phenyl-4-(1H-pyrazol-4-ylsulfonyl)morpholine
CID 155914836
3-(1,3-benzodioxol-5-yl)-2,3-dihydro-1,4-benzodioxine
CID 57131096
3-(1,3-benzodioxol-5-yl)-1-benzyl-5-(4-methoxyphenyl)piperidin-4-one
CID 18735551
N-[[1-[(2-propan-2-ylpyrimidin-4-yl)methyl]piperidin-4-yl]methyl]isoquinoline-3-carboxamide
CID 131900167

Frequently Asked Questions

What is the IUPAC name of (2S,6R)-2-(1,3-benzodioxol-5-yl)-6-phenyl-4-[(2-propan-2-ylpyrimidin-4-yl)methyl]morpholine?
The IUPAC name of (2S,6R)-2-(1,3-benzodioxol-5-yl)-6-phenyl-4-[(2-propan-2-ylpyrimidin-4-yl)methyl]morpholine (CID 155915214) is (2S,6R)-2-(1,3-benzodioxol-5-yl)-6-phenyl-4-[(2-propan-2-ylpyrimidin-4-yl)methyl]morpholine.
What is the SMILES notation for (2S,6R)-2-(1,3-benzodioxol-5-yl)-6-phenyl-4-[(2-propan-2-ylpyrimidin-4-yl)methyl]morpholine?
The canonical SMILES for (2S,6R)-2-(1,3-benzodioxol-5-yl)-6-phenyl-4-[(2-propan-2-ylpyrimidin-4-yl)methyl]morpholine is CC(C)c1nccc(CN2C[C@@H](c3ccccc3)O[C@@H](c3ccc4c(c3)OCO4)C2)n1.
What is the InChIKey of (2S,6R)-2-(1,3-benzodioxol-5-yl)-6-phenyl-4-[(2-propan-2-ylpyrimidin-4-yl)methyl]morpholine?
The InChIKey is WCKVRDDGELAOQD-BJKOFHAPSA-N. The full InChI is InChI=1S/C25H27N3O3/c1-17(2)25-26-11-10-20(27-25)13-28-14-23(18-6-4-3-5-7-18)31-24(15-28)19-8-9-21-22(12-19)30-16-29-21/h3-12,17,23-24H,13-16H2,1-2H3/t23-,24+/m0/s1.
What are the key properties of (2S,6R)-2-(1,3-benzodioxol-5-yl)-6-phenyl-4-[(2-propan-2-ylpyrimidin-4-yl)methyl]morpholine?
(2S,6R)-2-(1,3-benzodioxol-5-yl)-6-phenyl-4-[(2-propan-2-ylpyrimidin-4-yl)methyl]morpholine has a molecular weight of 417.51 g/mol, XLogP of 4.64, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,6R)-2-(1,3-benzodioxol-5-yl)-6-phenyl-4-[(2-propan-2-ylpyrimidin-4-yl)methyl]morpholine is sourced from PubChem (CID 155915214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).