3-chloro-2,2-dimethyl-1-(3-pyrimidin-4-yloxypiperidin-1-yl)propan-1-one

C14H20ClN3O2 — CID 122259763

IUPAC3-chloro-2,2-dimethyl-1-(3-pyrimidin-4-yloxypiperidin-1-yl)propan-1-one
SMILESCC(C)(CCl)C(=O)N1CCCC(Oc2ccncn2)C1
InChIInChI=1S/C14H20ClN3O2/c1-14(2,9-15)13(19)18-7-3-4-11(8-18)20-12-5-6-16-10-17-12/h5-6,10-11H,3-4,7-9H2,1-2H3
InChIKeyDKVNNZUYRRWJDL-UHFFFAOYSA-N
MW297.79 g/mol
LogP2.11
Rot. Bonds4

About 3-chloro-2,2-dimethyl-1-(3-pyrimidin-4-yloxypiperidin-1-yl)propan-1-one

3-chloro-2,2-dimethyl-1-(3-pyrimidin-4-yloxypiperidin-1-yl)propan-1-one (PubChem CID 122259763) has the molecular formula C14H20ClN3O2 and a molecular weight of 297.79 g/mol. Its IUPAC name is 3-chloro-2,2-dimethyl-1-(3-pyrimidin-4-yloxypiperidin-1-yl)propan-1-one.

Molecular Properties

Compound Name3-chloro-2,2-dimethyl-1-(3-pyrimidin-4-yloxypiperidin-1-yl)propan-1-one
PubChem CID122259763
Molecular FormulaC14H20ClN3O2
Molecular Weight297.79 g/mol
Exact Mass297.12
IUPAC Name3-chloro-2,2-dimethyl-1-(3-pyrimidin-4-yloxypiperidin-1-yl)propan-1-one
SMILESCC(C)(CCl)C(=O)N1CCCC(Oc2ccncn2)C1
InChIInChI=1S/C14H20ClN3O2/c1-14(2,9-15)13(19)18-7-3-4-11(8-18)20-12-5-6-16-10-17-12/h5-6,10-11H,3-4,7-9H2,1-2H3
InChIKeyDKVNNZUYRRWJDL-UHFFFAOYSA-N
XLogP2.11
TPSA55.32 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.79
LogP ≤ 52.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-ethyl-3-pyrimidin-4-yloxypiperidine-1-carboxamide
CID 122260044
N-propyl-3-pyrimidin-4-yloxypiperidine-1-carboxamide
CID 122260053
N-(2-methoxyethyl)-3-pyrimidin-4-yloxypiperidine-1-carboxamide
CID 122260046
2-cyclohexyl-1-(3-pyrimidin-4-yloxypiperidin-1-yl)ethanone
CID 122259749
3,3-dimethyl-1-(3-pyrimidin-4-yloxypyrrolidin-1-yl)butan-1-one
CID 122160875
(2-methylphenyl)-(3-pyrimidin-4-yloxypiperidin-1-yl)methanone
CID 122259764
3-chloro-1-[3-(6-methoxypyridazin-3-yl)oxypyrrolidin-1-yl]-2,2-dimethylpropan-1-one
CID 90639066
(3-pyrimidin-4-yloxypiperidin-1-yl)-(3,4,5-triethoxyphenyl)methanone
CID 122259783
2-(2-methylphenoxy)-1-(3-pyrimidin-4-yloxypiperidin-1-yl)ethanone
CID 122161052
2,2-diphenyl-1-(3-pyrimidin-4-yloxypiperidin-1-yl)ethanone
CID 122161054
1-(3-pyrimidin-4-yloxypiperidine-1-carbonyl)imidazolidin-2-one
CID 122161089
(3-pyrimidin-4-yloxypiperidin-1-yl)-(3,4,5-trimethoxyphenyl)methanone
CID 122259782

Frequently Asked Questions

What is the IUPAC name of 3-chloro-2,2-dimethyl-1-(3-pyrimidin-4-yloxypiperidin-1-yl)propan-1-one?
The IUPAC name of 3-chloro-2,2-dimethyl-1-(3-pyrimidin-4-yloxypiperidin-1-yl)propan-1-one (CID 122259763) is 3-chloro-2,2-dimethyl-1-(3-pyrimidin-4-yloxypiperidin-1-yl)propan-1-one.
What is the SMILES notation for 3-chloro-2,2-dimethyl-1-(3-pyrimidin-4-yloxypiperidin-1-yl)propan-1-one?
The canonical SMILES for 3-chloro-2,2-dimethyl-1-(3-pyrimidin-4-yloxypiperidin-1-yl)propan-1-one is CC(C)(CCl)C(=O)N1CCCC(Oc2ccncn2)C1.
What is the InChIKey of 3-chloro-2,2-dimethyl-1-(3-pyrimidin-4-yloxypiperidin-1-yl)propan-1-one?
The InChIKey is DKVNNZUYRRWJDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20ClN3O2/c1-14(2,9-15)13(19)18-7-3-4-11(8-18)20-12-5-6-16-10-17-12/h5-6,10-11H,3-4,7-9H2,1-2H3.
What are the key properties of 3-chloro-2,2-dimethyl-1-(3-pyrimidin-4-yloxypiperidin-1-yl)propan-1-one?
3-chloro-2,2-dimethyl-1-(3-pyrimidin-4-yloxypiperidin-1-yl)propan-1-one has a molecular weight of 297.79 g/mol, XLogP of 2.11, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-2,2-dimethyl-1-(3-pyrimidin-4-yloxypiperidin-1-yl)propan-1-one is sourced from PubChem (CID 122259763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).