[2-methyl-1-[3-(2-methylpyrimidin-4-yl)oxypiperidin-1-yl]-1-oxopropan-2-yl] acetate

C16H23N3O4 — CID 122260957

IUPAC[2-methyl-1-[3-(2-methylpyrimidin-4-yl)oxypiperidin-1-yl]-1-oxopropan-2-yl] acetate
SMILESCC(=O)OC(C)(C)C(=O)N1CCCC(Oc2ccnc(C)n2)C1
InChIInChI=1S/C16H23N3O4/c1-11-17-8-7-14(18-11)22-13-6-5-9-19(10-13)15(21)16(3,4)23-12(2)20/h7-8,13H,5-6,9-10H2,1-4H3
InChIKeyXODNTIGTUXWUJQ-UHFFFAOYSA-N
MW321.38 g/mol
LogP1.50
Rot. Bonds4

About [2-methyl-1-[3-(2-methylpyrimidin-4-yl)oxypiperidin-1-yl]-1-oxopropan-2-yl] acetate

[2-methyl-1-[3-(2-methylpyrimidin-4-yl)oxypiperidin-1-yl]-1-oxopropan-2-yl] acetate (PubChem CID 122260957) has the molecular formula C16H23N3O4 and a molecular weight of 321.38 g/mol. Its IUPAC name is [2-methyl-1-[3-(2-methylpyrimidin-4-yl)oxypiperidin-1-yl]-1-oxopropan-2-yl] acetate.

Molecular Properties

Compound Name[2-methyl-1-[3-(2-methylpyrimidin-4-yl)oxypiperidin-1-yl]-1-oxopropan-2-yl] acetate
PubChem CID122260957
Molecular FormulaC16H23N3O4
Molecular Weight321.38 g/mol
Exact Mass321.17
IUPAC Name[2-methyl-1-[3-(2-methylpyrimidin-4-yl)oxypiperidin-1-yl]-1-oxopropan-2-yl] acetate
SMILESCC(=O)OC(C)(C)C(=O)N1CCCC(Oc2ccnc(C)n2)C1
InChIInChI=1S/C16H23N3O4/c1-11-17-8-7-14(18-11)22-13-6-5-9-19(10-13)15(21)16(3,4)23-12(2)20/h7-8,13H,5-6,9-10H2,1-4H3
InChIKeyXODNTIGTUXWUJQ-UHFFFAOYSA-N
XLogP1.50
TPSA81.62 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.38
LogP ≤ 51.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-chloro-1-[3-(2-methylpyrimidin-4-yl)oxypiperidin-1-yl]ethanone
CID 122260729
[4-[3-(2-methylpyrimidin-4-yl)oxypiperidine-1-carbonyl]phenyl] acetate
CID 122260909
[3-(2-methylpyrimidin-4-yl)oxypiperidin-1-yl]-[4-(trifluoromethoxy)phenyl]methanone
CID 122260897
1-[3-(2-methylpyrimidin-4-yl)oxypiperidin-1-yl]-2-propylpentan-1-one
CID 122260717
[3-(2-methylpyrimidin-4-yl)oxypiperidin-1-yl]-pyridin-2-ylmethanone
CID 122260869
1-[3-(2-methoxypyrimidin-4-yl)oxypiperidin-1-yl]-2,2-dimethylpropan-1-one
CID 122261229
[3-(2-methylpyrimidin-4-yl)oxypiperidin-1-yl]-pyrazin-2-ylmethanone
CID 122260865
N-(2-chlorophenyl)-3-(2-methylpyrimidin-4-yl)oxypiperidine-1-carboxamide
CID 122261023
1-ethyl-4-[3-(2-methylpyrimidin-4-yl)oxypiperidine-1-carbonyl]piperazine-2,3-dione
CID 122261053
(2,4-difluorophenyl)-[3-(2-methylpyrimidin-4-yl)oxypiperidin-1-yl]methanone
CID 122260843
1-[3-(2-methylpyrimidin-4-yl)oxypiperidin-1-yl]-2-thiophen-2-ylethanone
CID 122243623
(E)-1-[3-(2-methylpyrimidin-4-yl)oxypiperidin-1-yl]-3-thiophen-2-ylprop-2-en-1-one
CID 122243608

Frequently Asked Questions

What is the IUPAC name of [2-methyl-1-[3-(2-methylpyrimidin-4-yl)oxypiperidin-1-yl]-1-oxopropan-2-yl] acetate?
The IUPAC name of [2-methyl-1-[3-(2-methylpyrimidin-4-yl)oxypiperidin-1-yl]-1-oxopropan-2-yl] acetate (CID 122260957) is [2-methyl-1-[3-(2-methylpyrimidin-4-yl)oxypiperidin-1-yl]-1-oxopropan-2-yl] acetate.
What is the SMILES notation for [2-methyl-1-[3-(2-methylpyrimidin-4-yl)oxypiperidin-1-yl]-1-oxopropan-2-yl] acetate?
The canonical SMILES for [2-methyl-1-[3-(2-methylpyrimidin-4-yl)oxypiperidin-1-yl]-1-oxopropan-2-yl] acetate is CC(=O)OC(C)(C)C(=O)N1CCCC(Oc2ccnc(C)n2)C1.
What is the InChIKey of [2-methyl-1-[3-(2-methylpyrimidin-4-yl)oxypiperidin-1-yl]-1-oxopropan-2-yl] acetate?
The InChIKey is XODNTIGTUXWUJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N3O4/c1-11-17-8-7-14(18-11)22-13-6-5-9-19(10-13)15(21)16(3,4)23-12(2)20/h7-8,13H,5-6,9-10H2,1-4H3.
What are the key properties of [2-methyl-1-[3-(2-methylpyrimidin-4-yl)oxypiperidin-1-yl]-1-oxopropan-2-yl] acetate?
[2-methyl-1-[3-(2-methylpyrimidin-4-yl)oxypiperidin-1-yl]-1-oxopropan-2-yl] acetate has a molecular weight of 321.38 g/mol, XLogP of 1.50, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-methyl-1-[3-(2-methylpyrimidin-4-yl)oxypiperidin-1-yl]-1-oxopropan-2-yl] acetate is sourced from PubChem (CID 122260957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).