2-chloro-1-[3-(2-methoxypyrimidin-4-yl)oxypiperidin-1-yl]propan-1-one

C13H18ClN3O3 — CID 122261251

IUPAC2-chloro-1-[3-(2-methoxypyrimidin-4-yl)oxypiperidin-1-yl]propan-1-one
SMILESCOc1nccc(OC2CCCN(C(=O)C(C)Cl)C2)n1
InChIInChI=1S/C13H18ClN3O3/c1-9(14)12(18)17-7-3-4-10(8-17)20-11-5-6-15-13(16-11)19-2/h5-6,9-10H,3-4,7-8H2,1-2H3
InChIKeyMICHWPZKHILCKL-UHFFFAOYSA-N
MW299.76 g/mol
LogP1.48
Rot. Bonds4

About 2-chloro-1-[3-(2-methoxypyrimidin-4-yl)oxypiperidin-1-yl]propan-1-one

2-chloro-1-[3-(2-methoxypyrimidin-4-yl)oxypiperidin-1-yl]propan-1-one (PubChem CID 122261251) has the molecular formula C13H18ClN3O3 and a molecular weight of 299.76 g/mol. Its IUPAC name is 2-chloro-1-[3-(2-methoxypyrimidin-4-yl)oxypiperidin-1-yl]propan-1-one.

Molecular Properties

Compound Name2-chloro-1-[3-(2-methoxypyrimidin-4-yl)oxypiperidin-1-yl]propan-1-one
PubChem CID122261251
Molecular FormulaC13H18ClN3O3
Molecular Weight299.76 g/mol
Exact Mass299.10
IUPAC Name2-chloro-1-[3-(2-methoxypyrimidin-4-yl)oxypiperidin-1-yl]propan-1-one
SMILESCOc1nccc(OC2CCCN(C(=O)C(C)Cl)C2)n1
InChIInChI=1S/C13H18ClN3O3/c1-9(14)12(18)17-7-3-4-10(8-17)20-11-5-6-15-13(16-11)19-2/h5-6,9-10H,3-4,7-8H2,1-2H3
InChIKeyMICHWPZKHILCKL-UHFFFAOYSA-N
XLogP1.48
TPSA64.55 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.76
LogP ≤ 51.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-[3-(2-methoxypyrimidin-4-yl)oxypiperidin-1-yl]-2,2-dimethylpropan-1-one
CID 122261229
N-cyclohexyl-3-(2-methoxypyrimidin-4-yl)oxypiperidine-1-carboxamide
CID 122261562
3-(2-methoxypyrimidin-4-yl)oxy-N-phenylpiperidine-1-carboxamide
CID 122261563
(4-bromophenyl)-[3-(2-methoxypyrimidin-4-yl)oxypiperidin-1-yl]methanone
CID 122261283
[3-(2-methoxypyrimidin-4-yl)oxypiperidin-1-yl]-(2-methylphenyl)methanone
CID 122261254
2-cyclopentylsulfanyl-1-[3-(2-methoxypyrimidin-4-yl)oxypiperidin-1-yl]ethanone
CID 122261170
(3,4-dimethylphenyl)-[3-(2-methoxypyrimidin-4-yl)oxypiperidin-1-yl]methanone
CID 122261258
[4-(dimethylamino)phenyl]-[3-(2-methoxypyrimidin-4-yl)oxypiperidin-1-yl]methanone
CID 122261412
4-[3-(2-methoxypyrimidin-4-yl)oxypiperidine-1-carbonyl]-1-methylpyrrolidin-2-one
CID 122261546
N-[(4-methoxyphenyl)methyl]-3-(2-methoxypyrimidin-4-yl)oxypiperidine-1-carboxamide
CID 122261595
(4-ethoxyphenyl)-[3-(2-methoxypyrimidin-4-yl)oxypiperidin-1-yl]methanone
CID 122261264
(3-bromophenyl)-[3-(2-methoxypyrimidin-4-yl)oxypiperidin-1-yl]methanone
CID 122261282

Frequently Asked Questions

What is the IUPAC name of 2-chloro-1-[3-(2-methoxypyrimidin-4-yl)oxypiperidin-1-yl]propan-1-one?
The IUPAC name of 2-chloro-1-[3-(2-methoxypyrimidin-4-yl)oxypiperidin-1-yl]propan-1-one (CID 122261251) is 2-chloro-1-[3-(2-methoxypyrimidin-4-yl)oxypiperidin-1-yl]propan-1-one.
What is the SMILES notation for 2-chloro-1-[3-(2-methoxypyrimidin-4-yl)oxypiperidin-1-yl]propan-1-one?
The canonical SMILES for 2-chloro-1-[3-(2-methoxypyrimidin-4-yl)oxypiperidin-1-yl]propan-1-one is COc1nccc(OC2CCCN(C(=O)C(C)Cl)C2)n1.
What is the InChIKey of 2-chloro-1-[3-(2-methoxypyrimidin-4-yl)oxypiperidin-1-yl]propan-1-one?
The InChIKey is MICHWPZKHILCKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18ClN3O3/c1-9(14)12(18)17-7-3-4-10(8-17)20-11-5-6-15-13(16-11)19-2/h5-6,9-10H,3-4,7-8H2,1-2H3.
What are the key properties of 2-chloro-1-[3-(2-methoxypyrimidin-4-yl)oxypiperidin-1-yl]propan-1-one?
2-chloro-1-[3-(2-methoxypyrimidin-4-yl)oxypiperidin-1-yl]propan-1-one has a molecular weight of 299.76 g/mol, XLogP of 1.48, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-1-[3-(2-methoxypyrimidin-4-yl)oxypiperidin-1-yl]propan-1-one is sourced from PubChem (CID 122261251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).