1-(4-chlorophenyl)-4-[3-(4,6-dimethylpyrimidin-2-yl)oxypiperidin-1-yl]butane-1,4-dione

C21H24ClN3O3 — CID 122257704

IUPAC1-(4-chlorophenyl)-4-[3-(4,6-dimethylpyrimidin-2-yl)oxypiperidin-1-yl]butane-1,4-dione
SMILESCc1cc(C)nc(OC2CCCN(C(=O)CCC(=O)c3ccc(Cl)cc3)C2)n1
InChIInChI=1S/C21H24ClN3O3/c1-14-12-15(2)24-21(23-14)28-18-4-3-11-25(13-18)20(27)10-9-19(26)16-5-7-17(22)8-6-16/h5-8,12,18H,3-4,9-11,13H2,1-2H3
InChIKeyWAAIVQQSEREKKT-UHFFFAOYSA-N
MW401.89 g/mol
LogP3.78
Rot. Bonds6

About 1-(4-chlorophenyl)-4-[3-(4,6-dimethylpyrimidin-2-yl)oxypiperidin-1-yl]butane-1,4-dione

1-(4-chlorophenyl)-4-[3-(4,6-dimethylpyrimidin-2-yl)oxypiperidin-1-yl]butane-1,4-dione (PubChem CID 122257704) has the molecular formula C21H24ClN3O3 and a molecular weight of 401.89 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-4-[3-(4,6-dimethylpyrimidin-2-yl)oxypiperidin-1-yl]butane-1,4-dione.

Molecular Properties

Compound Name1-(4-chlorophenyl)-4-[3-(4,6-dimethylpyrimidin-2-yl)oxypiperidin-1-yl]butane-1,4-dione
PubChem CID122257704
Molecular FormulaC21H24ClN3O3
Molecular Weight401.89 g/mol
Exact Mass401.15
IUPAC Name1-(4-chlorophenyl)-4-[3-(4,6-dimethylpyrimidin-2-yl)oxypiperidin-1-yl]butane-1,4-dione
SMILESCc1cc(C)nc(OC2CCCN(C(=O)CCC(=O)c3ccc(Cl)cc3)C2)n1
InChIInChI=1S/C21H24ClN3O3/c1-14-12-15(2)24-21(23-14)28-18-4-3-11-25(13-18)20(27)10-9-19(26)16-5-7-17(22)8-6-16/h5-8,12,18H,3-4,9-11,13H2,1-2H3
InChIKeyWAAIVQQSEREKKT-UHFFFAOYSA-N
XLogP3.78
TPSA72.39 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.89
LogP ≤ 53.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 1-(4-chlorophenyl)-4-[3-(4,6-dimethylpyrimidin-2-yl)oxypiperidin-1-yl]butane-1,4-dione with MolForge

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Related Compounds

1-(4-chlorophenyl)-4-[3-(4,6-dimethylpyrimidin-2-yl)oxypyrrolidin-1-yl]butane-1,4-dione
CID 121017556
4-[1-[4-(4-chlorophenyl)-4-oxobutanoyl]piperidin-3-yl]oxypyridine-2-carboxamide
CID 122256640
2-cyclopentyl-1-[3-(4,6-dimethylpyrimidin-2-yl)oxypiperidin-1-yl]ethanone
CID 122257743
1-(4-chlorophenyl)-4-[(3R)-3-[(5-methyl-2-pyridinyl)oxy]pyrrolidin-1-yl]butane-1,4-dione
CID 129418342
[2-[3-(4,6-dimethylpyrimidin-2-yl)oxypiperidin-1-yl]-2-oxoethyl] acetate
CID 122267162
(4-chlorophenyl)-[3-(2,6-dimethylpyrimidin-4-yl)oxypiperidin-1-yl]methanone
CID 122260264
2-(4-chlorophenoxy)-1-[3-(2,6-dimethylpyrimidin-4-yl)oxypiperidin-1-yl]ethanone
CID 122260293
1-[3-(4,6-dimethylpyrimidin-2-yl)oxypiperidin-1-yl]-2-thiophen-3-ylethanone
CID 122257996
N-(5-chloro-2-methoxyphenyl)-3-(4,6-dimethylpyrimidin-2-yl)oxypiperidine-1-carboxamide
CID 122258102
[3-(4,6-dimethylpyrimidin-2-yl)oxypiperidin-1-yl]-quinoxalin-6-ylmethanone
CID 122257971
cyclohexyl-[3-(4,6-dimethylpyrimidin-2-yl)oxypiperidin-1-yl]methanone
CID 122257735
1-[3-(4,6-dimethylpyrimidin-2-yl)oxypiperidin-1-yl]-2-(3-methoxyphenoxy)ethanone
CID 122257818

Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenyl)-4-[3-(4,6-dimethylpyrimidin-2-yl)oxypiperidin-1-yl]butane-1,4-dione?
The IUPAC name of 1-(4-chlorophenyl)-4-[3-(4,6-dimethylpyrimidin-2-yl)oxypiperidin-1-yl]butane-1,4-dione (CID 122257704) is 1-(4-chlorophenyl)-4-[3-(4,6-dimethylpyrimidin-2-yl)oxypiperidin-1-yl]butane-1,4-dione.
What is the SMILES notation for 1-(4-chlorophenyl)-4-[3-(4,6-dimethylpyrimidin-2-yl)oxypiperidin-1-yl]butane-1,4-dione?
The canonical SMILES for 1-(4-chlorophenyl)-4-[3-(4,6-dimethylpyrimidin-2-yl)oxypiperidin-1-yl]butane-1,4-dione is Cc1cc(C)nc(OC2CCCN(C(=O)CCC(=O)c3ccc(Cl)cc3)C2)n1.
What is the InChIKey of 1-(4-chlorophenyl)-4-[3-(4,6-dimethylpyrimidin-2-yl)oxypiperidin-1-yl]butane-1,4-dione?
The InChIKey is WAAIVQQSEREKKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24ClN3O3/c1-14-12-15(2)24-21(23-14)28-18-4-3-11-25(13-18)20(27)10-9-19(26)16-5-7-17(22)8-6-16/h5-8,12,18H,3-4,9-11,13H2,1-2H3.
What are the key properties of 1-(4-chlorophenyl)-4-[3-(4,6-dimethylpyrimidin-2-yl)oxypiperidin-1-yl]butane-1,4-dione?
1-(4-chlorophenyl)-4-[3-(4,6-dimethylpyrimidin-2-yl)oxypiperidin-1-yl]butane-1,4-dione has a molecular weight of 401.89 g/mol, XLogP of 3.78, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenyl)-4-[3-(4,6-dimethylpyrimidin-2-yl)oxypiperidin-1-yl]butane-1,4-dione is sourced from PubChem (CID 122257704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).