(4-iodophenyl)-[4-(2-methylpyrimidin-4-yl)oxypiperidin-1-yl]methanone

C17H18IN3O2 — CID 121162620

IUPAC(4-iodophenyl)-[4-(2-methylpyrimidin-4-yl)oxypiperidin-1-yl]methanone
SMILESCc1nccc(OC2CCN(C(=O)c3ccc(I)cc3)CC2)n1
InChIInChI=1S/C17H18IN3O2/c1-12-19-9-6-16(20-12)23-15-7-10-21(11-8-15)17(22)13-2-4-14(18)5-3-13/h2-6,9,15H,7-8,10-11H2,1H3
InChIKeyZVVXRIINFNIJEN-UHFFFAOYSA-N
MW423.25 g/mol
LogP3.07
Rot. Bonds3

About (4-iodophenyl)-[4-(2-methylpyrimidin-4-yl)oxypiperidin-1-yl]methanone

(4-iodophenyl)-[4-(2-methylpyrimidin-4-yl)oxypiperidin-1-yl]methanone (PubChem CID 121162620) has the molecular formula C17H18IN3O2 and a molecular weight of 423.25 g/mol. Its IUPAC name is (4-iodophenyl)-[4-(2-methylpyrimidin-4-yl)oxypiperidin-1-yl]methanone.

Molecular Properties

Compound Name(4-iodophenyl)-[4-(2-methylpyrimidin-4-yl)oxypiperidin-1-yl]methanone
PubChem CID121162620
Molecular FormulaC17H18IN3O2
Molecular Weight423.25 g/mol
Exact Mass423.04
IUPAC Name(4-iodophenyl)-[4-(2-methylpyrimidin-4-yl)oxypiperidin-1-yl]methanone
SMILESCc1nccc(OC2CCN(C(=O)c3ccc(I)cc3)CC2)n1
InChIInChI=1S/C17H18IN3O2/c1-12-19-9-6-16(20-12)23-15-7-10-21(11-8-15)17(22)13-2-4-14(18)5-3-13/h2-6,9,15H,7-8,10-11H2,1H3
InChIKeyZVVXRIINFNIJEN-UHFFFAOYSA-N
XLogP3.07
TPSA55.32 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.25
LogP ≤ 53.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-[4-(2-methylpyrimidin-4-yl)oxypiperidine-1-carbonyl]benzonitrile
CID 121162572
[4-(2-methylpyrimidin-4-yl)oxypiperidin-1-yl]-(4-phenoxyphenyl)methanone
CID 121162565
(3-fluoro-4-methylphenyl)-[4-(2-methylpyrimidin-4-yl)oxypiperidin-1-yl]methanone
CID 121162658
5-[4-(2-methylpyrimidin-4-yl)oxypiperidine-1-carbonyl]pyran-2-one
CID 121162543
(3,5-dimethoxyphenyl)-[4-(2-methylpyrimidin-4-yl)oxypiperidin-1-yl]methanone
CID 121162428
(3-methylphenyl)-[4-(2-methylpyrimidin-4-yl)oxypiperidin-1-yl]methanone
CID 121162413
[4-(2-methylpyrimidin-4-yl)oxypiperidin-1-yl]-(6-propan-2-yloxy-3-pyridinyl)methanone
CID 121162695
[4-(2-methylpyrimidin-4-yl)oxypiperidin-1-yl]-naphthalen-1-ylmethanone
CID 121162462
1-[4-[4-(2-methylpyrimidin-4-yl)oxypiperidine-1-carbonyl]piperidin-1-yl]ethanone
CID 121162378
2-methoxy-1-[4-(2-methylpyrimidin-4-yl)oxypiperidin-1-yl]ethanone
CID 121162400
2-cyclopentyl-1-[4-(2-methylpyrimidin-4-yl)oxypiperidin-1-yl]ethanone
CID 121162402
[4-[3-(2-methylpyrimidin-4-yl)oxypiperidine-1-carbonyl]phenyl] acetate
CID 122260909

Frequently Asked Questions

What is the IUPAC name of (4-iodophenyl)-[4-(2-methylpyrimidin-4-yl)oxypiperidin-1-yl]methanone?
The IUPAC name of (4-iodophenyl)-[4-(2-methylpyrimidin-4-yl)oxypiperidin-1-yl]methanone (CID 121162620) is (4-iodophenyl)-[4-(2-methylpyrimidin-4-yl)oxypiperidin-1-yl]methanone.
What is the SMILES notation for (4-iodophenyl)-[4-(2-methylpyrimidin-4-yl)oxypiperidin-1-yl]methanone?
The canonical SMILES for (4-iodophenyl)-[4-(2-methylpyrimidin-4-yl)oxypiperidin-1-yl]methanone is Cc1nccc(OC2CCN(C(=O)c3ccc(I)cc3)CC2)n1.
What is the InChIKey of (4-iodophenyl)-[4-(2-methylpyrimidin-4-yl)oxypiperidin-1-yl]methanone?
The InChIKey is ZVVXRIINFNIJEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18IN3O2/c1-12-19-9-6-16(20-12)23-15-7-10-21(11-8-15)17(22)13-2-4-14(18)5-3-13/h2-6,9,15H,7-8,10-11H2,1H3.
What are the key properties of (4-iodophenyl)-[4-(2-methylpyrimidin-4-yl)oxypiperidin-1-yl]methanone?
(4-iodophenyl)-[4-(2-methylpyrimidin-4-yl)oxypiperidin-1-yl]methanone has a molecular weight of 423.25 g/mol, XLogP of 3.07, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-iodophenyl)-[4-(2-methylpyrimidin-4-yl)oxypiperidin-1-yl]methanone is sourced from PubChem (CID 121162620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).