[3-(4,6-dimethylpyrimidin-2-yl)oxypiperidin-1-yl]-(7-methoxy-1-benzofuran-2-yl)methanone

C21H23N3O4 — CID 122243567

IUPAC[3-(4,6-dimethylpyrimidin-2-yl)oxypiperidin-1-yl]-(7-methoxy-1-benzofuran-2-yl)methanone
SMILESCOc1cccc2cc(C(=O)N3CCCC(Oc4nc(C)cc(C)n4)C3)oc12
InChIInChI=1S/C21H23N3O4/c1-13-10-14(2)23-21(22-13)27-16-7-5-9-24(12-16)20(25)18-11-15-6-4-8-17(26-3)19(15)28-18/h4,6,8,10-11,16H,5,7,9,12H2,1-3H3
InChIKeyAAPIQDDDSWWQEK-UHFFFAOYSA-N
MW381.43 g/mol
LogP3.53
Rot. Bonds4

About [3-(4,6-dimethylpyrimidin-2-yl)oxypiperidin-1-yl]-(7-methoxy-1-benzofuran-2-yl)methanone

[3-(4,6-dimethylpyrimidin-2-yl)oxypiperidin-1-yl]-(7-methoxy-1-benzofuran-2-yl)methanone (PubChem CID 122243567) has the molecular formula C21H23N3O4 and a molecular weight of 381.43 g/mol. Its IUPAC name is [3-(4,6-dimethylpyrimidin-2-yl)oxypiperidin-1-yl]-(7-methoxy-1-benzofuran-2-yl)methanone.

Molecular Properties

Compound Name[3-(4,6-dimethylpyrimidin-2-yl)oxypiperidin-1-yl]-(7-methoxy-1-benzofuran-2-yl)methanone
PubChem CID122243567
Molecular FormulaC21H23N3O4
Molecular Weight381.43 g/mol
Exact Mass381.17
IUPAC Name[3-(4,6-dimethylpyrimidin-2-yl)oxypiperidin-1-yl]-(7-methoxy-1-benzofuran-2-yl)methanone
SMILESCOc1cccc2cc(C(=O)N3CCCC(Oc4nc(C)cc(C)n4)C3)oc12
InChIInChI=1S/C21H23N3O4/c1-13-10-14(2)23-21(22-13)27-16-7-5-9-24(12-16)20(25)18-11-15-6-4-8-17(26-3)19(15)28-18/h4,6,8,10-11,16H,5,7,9,12H2,1-3H3
InChIKeyAAPIQDDDSWWQEK-UHFFFAOYSA-N
XLogP3.53
TPSA77.69 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.43
LogP ≤ 53.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

[3-(2,6-dimethylpyrimidin-4-yl)oxypiperidin-1-yl]-(7-methoxy-1-benzofuran-2-yl)methanone
CID 122260175
1-benzofuran-2-yl-[3-(4,6-dimethylpyrimidin-2-yl)oxypiperidin-1-yl]methanone
CID 122257854
3-[3-(4,6-dimethylpyrimidin-2-yl)oxypyrrolidine-1-carbonyl]-8-methoxychromen-2-one
CID 121017574
(3S)-1-(7-methoxy-1-benzofuran-2-carbonyl)piperidine-3-carboxylic acid
CID 99639026
(7-methoxy-1-benzofuran-2-yl)-[(3S)-3-pyrrolidin-1-ylpiperidin-1-yl]methanone
CID 95616208
3-[3-(5-ethylpyrimidin-2-yl)oxypiperidine-1-carbonyl]-8-methoxychromen-2-one
CID 122268144
3-[(3S)-1-(7-methoxy-1-benzofuran-2-carbonyl)pyrrolidin-3-yl]oxypyrazine-2-carbonitrile
CID 100754415
(7-methoxy-1-benzofuran-2-yl)-(3-pyrrolidin-1-ylazetidin-1-yl)methanone
CID 134160907
[3-(4-cyclohexylpiperazin-1-yl)azetidin-1-yl]-(7-methoxy-1-benzofuran-2-yl)methanone
CID 126892491
(7-methoxy-1-benzofuran-2-yl)-[3-[(4-methoxy-1,3-benzothiazol-2-yl)oxy]azetidin-1-yl]methanone
CID 71796254
1-[3-(4,6-dimethylpyrimidin-2-yl)oxypiperidin-1-yl]-2-(4-methoxy-3-methylphenyl)ethanone
CID 122258032
[3-(4,6-dimethylpyrimidin-2-yl)oxypiperidin-1-yl]-(5-phenyl-1,2-oxazol-3-yl)methanone
CID 122257888

Frequently Asked Questions

What is the IUPAC name of [3-(4,6-dimethylpyrimidin-2-yl)oxypiperidin-1-yl]-(7-methoxy-1-benzofuran-2-yl)methanone?
The IUPAC name of [3-(4,6-dimethylpyrimidin-2-yl)oxypiperidin-1-yl]-(7-methoxy-1-benzofuran-2-yl)methanone (CID 122243567) is [3-(4,6-dimethylpyrimidin-2-yl)oxypiperidin-1-yl]-(7-methoxy-1-benzofuran-2-yl)methanone.
What is the SMILES notation for [3-(4,6-dimethylpyrimidin-2-yl)oxypiperidin-1-yl]-(7-methoxy-1-benzofuran-2-yl)methanone?
The canonical SMILES for [3-(4,6-dimethylpyrimidin-2-yl)oxypiperidin-1-yl]-(7-methoxy-1-benzofuran-2-yl)methanone is COc1cccc2cc(C(=O)N3CCCC(Oc4nc(C)cc(C)n4)C3)oc12.
What is the InChIKey of [3-(4,6-dimethylpyrimidin-2-yl)oxypiperidin-1-yl]-(7-methoxy-1-benzofuran-2-yl)methanone?
The InChIKey is AAPIQDDDSWWQEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O4/c1-13-10-14(2)23-21(22-13)27-16-7-5-9-24(12-16)20(25)18-11-15-6-4-8-17(26-3)19(15)28-18/h4,6,8,10-11,16H,5,7,9,12H2,1-3H3.
What are the key properties of [3-(4,6-dimethylpyrimidin-2-yl)oxypiperidin-1-yl]-(7-methoxy-1-benzofuran-2-yl)methanone?
[3-(4,6-dimethylpyrimidin-2-yl)oxypiperidin-1-yl]-(7-methoxy-1-benzofuran-2-yl)methanone has a molecular weight of 381.43 g/mol, XLogP of 3.53, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(4,6-dimethylpyrimidin-2-yl)oxypiperidin-1-yl]-(7-methoxy-1-benzofuran-2-yl)methanone is sourced from PubChem (CID 122243567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).