(1-oxidopyridin-1-ium-3-yl)-(3-pyrimidin-2-yloxypiperidin-1-yl)methanone

C15H16N4O3 — CID 122257432

IUPAC(1-oxidopyridin-1-ium-3-yl)-(3-pyrimidin-2-yloxypiperidin-1-yl)methanone
SMILESO=C(c1ccc[n+]([O-])c1)N1CCCC(Oc2ncccn2)C1
InChIInChI=1S/C15H16N4O3/c20-14(12-4-1-9-19(21)10-12)18-8-2-5-13(11-18)22-15-16-6-3-7-17-15/h1,3-4,6-7,9-10,13H,2,5,8,11H2
InChIKeyIHDFEGICWBLXRS-UHFFFAOYSA-N
MW300.32 g/mol
LogP0.79
Rot. Bonds3

About (1-oxidopyridin-1-ium-3-yl)-(3-pyrimidin-2-yloxypiperidin-1-yl)methanone

(1-oxidopyridin-1-ium-3-yl)-(3-pyrimidin-2-yloxypiperidin-1-yl)methanone (PubChem CID 122257432) has the molecular formula C15H16N4O3 and a molecular weight of 300.32 g/mol. Its IUPAC name is (1-oxidopyridin-1-ium-3-yl)-(3-pyrimidin-2-yloxypiperidin-1-yl)methanone.

Molecular Properties

Compound Name(1-oxidopyridin-1-ium-3-yl)-(3-pyrimidin-2-yloxypiperidin-1-yl)methanone
PubChem CID122257432
Molecular FormulaC15H16N4O3
Molecular Weight300.32 g/mol
Exact Mass300.12
IUPAC Name(1-oxidopyridin-1-ium-3-yl)-(3-pyrimidin-2-yloxypiperidin-1-yl)methanone
SMILESO=C(c1ccc[n+]([O-])c1)N1CCCC(Oc2ncccn2)C1
InChIInChI=1S/C15H16N4O3/c20-14(12-4-1-9-19(21)10-12)18-8-2-5-13(11-18)22-15-16-6-3-7-17-15/h1,3-4,6-7,9-10,13H,2,5,8,11H2
InChIKeyIHDFEGICWBLXRS-UHFFFAOYSA-N
XLogP0.79
TPSA82.26 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.32
LogP ≤ 50.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

methyl 4-(3-pyrimidin-2-yloxypiperidine-1-carbonyl)benzoate
CID 122160936
(3-methylsulfanylphenyl)-(3-pyrimidin-2-yloxypiperidin-1-yl)methanone
CID 122267106
pyridin-2-yl-(3-pyrimidin-2-yloxypiperidin-1-yl)methanone
CID 122243549
[3-[(3-chloro-4-pyridinyl)oxy]pyrrolidin-1-yl]-(1-oxidopyridin-1-ium-3-yl)methanone
CID 119100273
(2,6-difluorophenyl)-(3-pyrimidin-2-yloxypiperidin-1-yl)methanone
CID 122257276
(3-pyrimidin-2-yloxypiperidin-1-yl)-[3-(trifluoromethoxy)phenyl]methanone
CID 122257463
[3-(5-fluoropyrimidin-2-yl)oxypiperidin-1-yl]-pyridin-3-ylmethanone
CID 122258424
[3-(5-bromopyrimidin-2-yl)oxypiperidin-1-yl]-pyridin-3-ylmethanone
CID 122258916
(2-methylsulfanyl-3-pyridinyl)-(3-pyrimidin-2-yloxypiperidin-1-yl)methanone
CID 122257485
(3-fluoro-4-pyridinyl)-(3-pyrimidin-2-yloxypiperidin-1-yl)methanone
CID 122267132
[(3S)-3-(1-methylpyrazol-3-yl)piperidin-1-yl]-(1-oxidopyridin-1-ium-3-yl)methanone
CID 129356165
(3-pyrimidin-2-yloxypiperidin-1-yl)-(1H-1,2,4-triazol-5-yl)methanone
CID 122257461

Frequently Asked Questions

What is the IUPAC name of (1-oxidopyridin-1-ium-3-yl)-(3-pyrimidin-2-yloxypiperidin-1-yl)methanone?
The IUPAC name of (1-oxidopyridin-1-ium-3-yl)-(3-pyrimidin-2-yloxypiperidin-1-yl)methanone (CID 122257432) is (1-oxidopyridin-1-ium-3-yl)-(3-pyrimidin-2-yloxypiperidin-1-yl)methanone.
What is the SMILES notation for (1-oxidopyridin-1-ium-3-yl)-(3-pyrimidin-2-yloxypiperidin-1-yl)methanone?
The canonical SMILES for (1-oxidopyridin-1-ium-3-yl)-(3-pyrimidin-2-yloxypiperidin-1-yl)methanone is O=C(c1ccc[n+]([O-])c1)N1CCCC(Oc2ncccn2)C1.
What is the InChIKey of (1-oxidopyridin-1-ium-3-yl)-(3-pyrimidin-2-yloxypiperidin-1-yl)methanone?
The InChIKey is IHDFEGICWBLXRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N4O3/c20-14(12-4-1-9-19(21)10-12)18-8-2-5-13(11-18)22-15-16-6-3-7-17-15/h1,3-4,6-7,9-10,13H,2,5,8,11H2.
What are the key properties of (1-oxidopyridin-1-ium-3-yl)-(3-pyrimidin-2-yloxypiperidin-1-yl)methanone?
(1-oxidopyridin-1-ium-3-yl)-(3-pyrimidin-2-yloxypiperidin-1-yl)methanone has a molecular weight of 300.32 g/mol, XLogP of 0.79, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1-oxidopyridin-1-ium-3-yl)-(3-pyrimidin-2-yloxypiperidin-1-yl)methanone is sourced from PubChem (CID 122257432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).