1,3-benzodioxol-5-yl-(3-pyrimidin-4-yloxypiperidin-1-yl)methanone

C17H17N3O4 — CID 122161050

IUPAC1,3-benzodioxol-5-yl-(3-pyrimidin-4-yloxypiperidin-1-yl)methanone
SMILESO=C(c1ccc2c(c1)OCO2)N1CCCC(Oc2ccncn2)C1
InChIInChI=1S/C17H17N3O4/c21-17(12-3-4-14-15(8-12)23-11-22-14)20-7-1-2-13(9-20)24-16-5-6-18-10-19-16/h3-6,8,10,13H,1-2,7,9,11H2
InChIKeyGWCUWGQQZWTGCS-UHFFFAOYSA-N
MW327.34 g/mol
LogP1.89
Rot. Bonds3

About 1,3-benzodioxol-5-yl-(3-pyrimidin-4-yloxypiperidin-1-yl)methanone

1,3-benzodioxol-5-yl-(3-pyrimidin-4-yloxypiperidin-1-yl)methanone (PubChem CID 122161050) has the molecular formula C17H17N3O4 and a molecular weight of 327.34 g/mol. Its IUPAC name is 1,3-benzodioxol-5-yl-(3-pyrimidin-4-yloxypiperidin-1-yl)methanone.

Molecular Properties

Compound Name1,3-benzodioxol-5-yl-(3-pyrimidin-4-yloxypiperidin-1-yl)methanone
PubChem CID122161050
Molecular FormulaC17H17N3O4
Molecular Weight327.34 g/mol
Exact Mass327.12
IUPAC Name1,3-benzodioxol-5-yl-(3-pyrimidin-4-yloxypiperidin-1-yl)methanone
SMILESO=C(c1ccc2c(c1)OCO2)N1CCCC(Oc2ccncn2)C1
InChIInChI=1S/C17H17N3O4/c21-17(12-3-4-14-15(8-12)23-11-22-14)20-7-1-2-13(9-20)24-16-5-6-18-10-19-16/h3-6,8,10,13H,1-2,7,9,11H2
InChIKeyGWCUWGQQZWTGCS-UHFFFAOYSA-N
XLogP1.89
TPSA73.78 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.34
LogP ≤ 51.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

[3-(dimethylamino)phenyl]-(3-pyrimidin-4-yloxypiperidin-1-yl)methanone
CID 122259891
(3-fluoro-4-methoxyphenyl)-(3-pyrimidin-4-yloxypiperidin-1-yl)methanone
CID 122259973
3-[1-(1,3-benzodioxole-5-carbonyl)piperidin-3-yl]oxypyrazine-2-carbonitrile
CID 91627978
(3-pyrimidin-4-yloxypiperidin-1-yl)-(3,4,5-trimethoxyphenyl)methanone
CID 122259782
(3-pyrimidin-4-yloxypiperidin-1-yl)-(3,4,5-triethoxyphenyl)methanone
CID 122259783
N-(1,3-benzodioxol-5-ylmethyl)-3-pyrimidin-4-yloxypyrrolidine-1-carboxamide
CID 122160901
(4-piperidin-1-ylsulfonylphenyl)-(3-pyrimidin-4-yloxypiperidin-1-yl)methanone
CID 122259844
1,3-benzodioxol-5-yl-[3-(6-methoxypyridazin-3-yl)oxypyrrolidin-1-yl]methanone
CID 91627465
1,3-benzodioxol-5-yl-[(3S)-3-(3-methoxypyrazin-2-yl)oxypyrrolidin-1-yl]methanone
CID 100756704
(2-methylphenyl)-(3-pyrimidin-4-yloxypiperidin-1-yl)methanone
CID 122259764
1,3-benzodioxol-5-yl-[(3R)-3-(4,6-dimethylpyrimidin-2-yl)oxypyrrolidin-1-yl]methanone
CID 124891027
1,3-benzodioxol-5-yl-[3-[6-(dimethylamino)pyridazin-3-yl]oxypyrrolidin-1-yl]methanone
CID 90639538

Frequently Asked Questions

What is the IUPAC name of 1,3-benzodioxol-5-yl-(3-pyrimidin-4-yloxypiperidin-1-yl)methanone?
The IUPAC name of 1,3-benzodioxol-5-yl-(3-pyrimidin-4-yloxypiperidin-1-yl)methanone (CID 122161050) is 1,3-benzodioxol-5-yl-(3-pyrimidin-4-yloxypiperidin-1-yl)methanone.
What is the SMILES notation for 1,3-benzodioxol-5-yl-(3-pyrimidin-4-yloxypiperidin-1-yl)methanone?
The canonical SMILES for 1,3-benzodioxol-5-yl-(3-pyrimidin-4-yloxypiperidin-1-yl)methanone is O=C(c1ccc2c(c1)OCO2)N1CCCC(Oc2ccncn2)C1.
What is the InChIKey of 1,3-benzodioxol-5-yl-(3-pyrimidin-4-yloxypiperidin-1-yl)methanone?
The InChIKey is GWCUWGQQZWTGCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N3O4/c21-17(12-3-4-14-15(8-12)23-11-22-14)20-7-1-2-13(9-20)24-16-5-6-18-10-19-16/h3-6,8,10,13H,1-2,7,9,11H2.
What are the key properties of 1,3-benzodioxol-5-yl-(3-pyrimidin-4-yloxypiperidin-1-yl)methanone?
1,3-benzodioxol-5-yl-(3-pyrimidin-4-yloxypiperidin-1-yl)methanone has a molecular weight of 327.34 g/mol, XLogP of 1.89, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-benzodioxol-5-yl-(3-pyrimidin-4-yloxypiperidin-1-yl)methanone is sourced from PubChem (CID 122161050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).