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

C20H22ClN3O3 — CID 121017556

IUPAC1-(4-chlorophenyl)-4-[3-(4,6-dimethylpyrimidin-2-yl)oxypyrrolidin-1-yl]butane-1,4-dione
SMILESCc1cc(C)nc(OC2CCN(C(=O)CCC(=O)c3ccc(Cl)cc3)C2)n1
InChIInChI=1S/C20H22ClN3O3/c1-13-11-14(2)23-20(22-13)27-17-9-10-24(12-17)19(26)8-7-18(25)15-3-5-16(21)6-4-15/h3-6,11,17H,7-10,12H2,1-2H3
InChIKeyZYWKHDWZYBQQSP-UHFFFAOYSA-N
MW387.87 g/mol
LogP3.39
Rot. Bonds6

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

1-(4-chlorophenyl)-4-[3-(4,6-dimethylpyrimidin-2-yl)oxypyrrolidin-1-yl]butane-1,4-dione (PubChem CID 121017556) has the molecular formula C20H22ClN3O3 and a molecular weight of 387.87 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-4-[3-(4,6-dimethylpyrimidin-2-yl)oxypyrrolidin-1-yl]butane-1,4-dione.

Molecular Properties

Compound Name1-(4-chlorophenyl)-4-[3-(4,6-dimethylpyrimidin-2-yl)oxypyrrolidin-1-yl]butane-1,4-dione
PubChem CID121017556
Molecular FormulaC20H22ClN3O3
Molecular Weight387.87 g/mol
Exact Mass387.13
IUPAC Name1-(4-chlorophenyl)-4-[3-(4,6-dimethylpyrimidin-2-yl)oxypyrrolidin-1-yl]butane-1,4-dione
SMILESCc1cc(C)nc(OC2CCN(C(=O)CCC(=O)c3ccc(Cl)cc3)C2)n1
InChIInChI=1S/C20H22ClN3O3/c1-13-11-14(2)23-20(22-13)27-17-9-10-24(12-17)19(26)8-7-18(25)15-3-5-16(21)6-4-15/h3-6,11,17H,7-10,12H2,1-2H3
InChIKeyZYWKHDWZYBQQSP-UHFFFAOYSA-N
XLogP3.39
TPSA72.39 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.87
LogP ≤ 53.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-(4-chlorophenyl)-4-[3-(4,6-dimethylpyrimidin-2-yl)oxypiperidin-1-yl]butane-1,4-dione
CID 122257704
1-(4-chlorophenyl)-4-[(3R)-3-[(5-methyl-2-pyridinyl)oxy]pyrrolidin-1-yl]butane-1,4-dione
CID 129418342
3-(benzenesulfonyl)-1-[(3S)-3-(4,6-dimethylpyrimidin-2-yl)oxypyrrolidin-1-yl]propan-1-one
CID 129356082
1-[3-(4,6-dimethylpyrimidin-2-yl)oxypyrrolidin-1-yl]-2-(2-methoxyphenyl)ethanone
CID 121017580
1-[3-(4,6-dimethylpyrimidin-2-yl)oxypyrrolidin-1-yl]-2-phenylmethoxyethanone
CID 121017591
[3-(4,6-dimethylpyrimidin-2-yl)oxypyrrolidin-1-yl]-(3-fluoro-4-methoxyphenyl)methanone
CID 119100344
4-[1-[4-(4-chlorophenyl)-4-oxobutanoyl]piperidin-3-yl]oxypyridine-2-carboxamide
CID 122256640
[3-(4,6-dimethylpyrimidin-2-yl)oxypyrrolidin-1-yl]-(4-pyrrol-1-ylphenyl)methanone
CID 119100305
2-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(3R)-3-(4,6-dimethylpyrimidin-2-yl)oxypyrrolidin-1-yl]ethanone
CID 129356021
1-[3-(4,6-dimethylpyrimidin-2-yl)oxypyrrolidin-1-yl]-2-(4-propan-2-ylsulfanylphenyl)ethanone
CID 119100333
1,3-benzodioxol-5-yl-[(3R)-3-(4,6-dimethylpyrimidin-2-yl)oxypyrrolidin-1-yl]methanone
CID 124891027
1-(4-chlorophenyl)-4-[4-(methylaminomethyl)piperidin-1-yl]butane-1,4-dione
CID 119545582

Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenyl)-4-[3-(4,6-dimethylpyrimidin-2-yl)oxypyrrolidin-1-yl]butane-1,4-dione?
The IUPAC name of 1-(4-chlorophenyl)-4-[3-(4,6-dimethylpyrimidin-2-yl)oxypyrrolidin-1-yl]butane-1,4-dione (CID 121017556) is 1-(4-chlorophenyl)-4-[3-(4,6-dimethylpyrimidin-2-yl)oxypyrrolidin-1-yl]butane-1,4-dione.
What is the SMILES notation for 1-(4-chlorophenyl)-4-[3-(4,6-dimethylpyrimidin-2-yl)oxypyrrolidin-1-yl]butane-1,4-dione?
The canonical SMILES for 1-(4-chlorophenyl)-4-[3-(4,6-dimethylpyrimidin-2-yl)oxypyrrolidin-1-yl]butane-1,4-dione is Cc1cc(C)nc(OC2CCN(C(=O)CCC(=O)c3ccc(Cl)cc3)C2)n1.
What is the InChIKey of 1-(4-chlorophenyl)-4-[3-(4,6-dimethylpyrimidin-2-yl)oxypyrrolidin-1-yl]butane-1,4-dione?
The InChIKey is ZYWKHDWZYBQQSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22ClN3O3/c1-13-11-14(2)23-20(22-13)27-17-9-10-24(12-17)19(26)8-7-18(25)15-3-5-16(21)6-4-15/h3-6,11,17H,7-10,12H2,1-2H3.
What are the key properties of 1-(4-chlorophenyl)-4-[3-(4,6-dimethylpyrimidin-2-yl)oxypyrrolidin-1-yl]butane-1,4-dione?
1-(4-chlorophenyl)-4-[3-(4,6-dimethylpyrimidin-2-yl)oxypyrrolidin-1-yl]butane-1,4-dione has a molecular weight of 387.87 g/mol, XLogP of 3.39, 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)oxypyrrolidin-1-yl]butane-1,4-dione is sourced from PubChem (CID 121017556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).