2-(4-chlorophenoxy)-1-[2-(dimethylamino)spiro[5,6-dihydrocyclopenta[d]pyrimidine-7,3'-piperidine]-1'-yl]ethanone

C21H25ClN4O2 — CID 135101439

IUPAC2-(4-chlorophenoxy)-1-[2-(dimethylamino)spiro[5,6-dihydrocyclopenta[d]pyrimidine-7,3'-piperidine]-1'-yl]ethanone
SMILESCN(C)c1ncc2c(n1)C1(CCCN(C(=O)COc3ccc(Cl)cc3)C1)CC2
InChIInChI=1S/C21H25ClN4O2/c1-25(2)20-23-12-15-8-10-21(19(15)24-20)9-3-11-26(14-21)18(27)13-28-17-6-4-16(22)5-7-17/h4-7,12H,3,8-11,13-14H2,1-2H3
InChIKeyABMPSOQAZXNSEP-UHFFFAOYSA-N
MW400.91 g/mol
LogP3.08
Rot. Bonds4

About 2-(4-chlorophenoxy)-1-[2-(dimethylamino)spiro[5,6-dihydrocyclopenta[d]pyrimidine-7,3'-piperidine]-1'-yl]ethanone

2-(4-chlorophenoxy)-1-[2-(dimethylamino)spiro[5,6-dihydrocyclopenta[d]pyrimidine-7,3'-piperidine]-1'-yl]ethanone (PubChem CID 135101439) has the molecular formula C21H25ClN4O2 and a molecular weight of 400.91 g/mol. Its IUPAC name is 2-(4-chlorophenoxy)-1-[2-(dimethylamino)spiro[5,6-dihydrocyclopenta[d]pyrimidine-7,3'-piperidine]-1'-yl]ethanone.

Molecular Properties

Compound Name2-(4-chlorophenoxy)-1-[2-(dimethylamino)spiro[5,6-dihydrocyclopenta[d]pyrimidine-7,3'-piperidine]-1'-yl]ethanone
PubChem CID135101439
Molecular FormulaC21H25ClN4O2
Molecular Weight400.91 g/mol
Exact Mass400.17
IUPAC Name2-(4-chlorophenoxy)-1-[2-(dimethylamino)spiro[5,6-dihydrocyclopenta[d]pyrimidine-7,3'-piperidine]-1'-yl]ethanone
SMILESCN(C)c1ncc2c(n1)C1(CCCN(C(=O)COc3ccc(Cl)cc3)C1)CC2
InChIInChI=1S/C21H25ClN4O2/c1-25(2)20-23-12-15-8-10-21(19(15)24-20)9-3-11-26(14-21)18(27)13-28-17-6-4-16(22)5-7-17/h4-7,12H,3,8-11,13-14H2,1-2H3
InChIKeyABMPSOQAZXNSEP-UHFFFAOYSA-N
XLogP3.08
TPSA58.56 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.91
LogP ≤ 53.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 2-(4-chlorophenoxy)-1-[2-(dimethylamino)spiro[5,6-dihydrocyclopenta[d]pyrimidine-7,3'-piperidine]-1'-yl]ethanone with MolForge

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Related Compounds

(4-chlorophenyl)-[2-(dimethylamino)spiro[5,6-dihydrocyclopenta[d]pyrimidine-7,3'-piperidine]-1'-yl]methanone
CID 135090739
N-[2-[2-(dimethylamino)spiro[5,6-dihydrocyclopenta[d]pyrimidine-7,3'-piperidine]-1'-yl]-2-oxoethyl]acetamide
CID 135111986
1-[2-(dimethylamino)spiro[5,6-dihydrocyclopenta[d]pyrimidine-7,3'-piperidine]-1'-yl]-3-(2-fluorophenyl)propan-1-one
CID 135112693
[2-(dimethylamino)spiro[5,6-dihydrocyclopenta[d]pyrimidine-7,3'-piperidine]-1'-yl]-[1-(hydroxymethyl)cyclopropyl]methanone
CID 164698444
(2-chlorophenyl)-[2-(dimethylamino)spiro[5,6-dihydrocyclopenta[d]pyrimidine-7,3'-piperidine]-1'-yl]methanone
CID 163317679
[2-(dimethylamino)spiro[5,6-dihydrocyclopenta[d]pyrimidine-7,3'-piperidine]-1'-yl]-(1-hydroxycyclopentyl)methanone
CID 163304934
(5-chloro-2-methoxyphenyl)-[2-(dimethylamino)spiro[5,6-dihydrocyclopenta[d]pyrimidine-7,3'-piperidine]-1'-yl]methanone
CID 163306024
1-[2-(dimethylamino)spiro[5,6-dihydrocyclopenta[d]pyrimidine-7,3'-piperidine]-1'-yl]-3-(4-hydroxyphenyl)propan-1-one
CID 135108398
1-[2-(dimethylamino)spiro[5,6-dihydrocyclopenta[d]pyrimidine-7,3'-piperidine]-1'-yl]-2-imidazol-1-ylethanone
CID 163318342
2-(3,4-dihydro-1H-isoquinolin-2-yl)-1-[2-(dimethylamino)spiro[5,6-dihydrocyclopenta[d]pyrimidine-7,3'-piperidine]-1'-yl]ethanone
CID 163304981
1-[2-[2-(dimethylamino)spiro[5,6-dihydrocyclopenta[d]pyrimidine-7,3'-piperidine]-1'-yl]-2-oxoethyl]pyrimidine-2,4-dione
CID 135090068
5-[2-[2-(dimethylamino)spiro[5,6-dihydrocyclopenta[d]pyrimidine-7,3'-piperidine]-1'-yl]-2-oxoethyl]-1H-pyrimidine-2,4-dione
CID 163310050

Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenoxy)-1-[2-(dimethylamino)spiro[5,6-dihydrocyclopenta[d]pyrimidine-7,3'-piperidine]-1'-yl]ethanone?
The IUPAC name of 2-(4-chlorophenoxy)-1-[2-(dimethylamino)spiro[5,6-dihydrocyclopenta[d]pyrimidine-7,3'-piperidine]-1'-yl]ethanone (CID 135101439) is 2-(4-chlorophenoxy)-1-[2-(dimethylamino)spiro[5,6-dihydrocyclopenta[d]pyrimidine-7,3'-piperidine]-1'-yl]ethanone.
What is the SMILES notation for 2-(4-chlorophenoxy)-1-[2-(dimethylamino)spiro[5,6-dihydrocyclopenta[d]pyrimidine-7,3'-piperidine]-1'-yl]ethanone?
The canonical SMILES for 2-(4-chlorophenoxy)-1-[2-(dimethylamino)spiro[5,6-dihydrocyclopenta[d]pyrimidine-7,3'-piperidine]-1'-yl]ethanone is CN(C)c1ncc2c(n1)C1(CCCN(C(=O)COc3ccc(Cl)cc3)C1)CC2.
What is the InChIKey of 2-(4-chlorophenoxy)-1-[2-(dimethylamino)spiro[5,6-dihydrocyclopenta[d]pyrimidine-7,3'-piperidine]-1'-yl]ethanone?
The InChIKey is ABMPSOQAZXNSEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25ClN4O2/c1-25(2)20-23-12-15-8-10-21(19(15)24-20)9-3-11-26(14-21)18(27)13-28-17-6-4-16(22)5-7-17/h4-7,12H,3,8-11,13-14H2,1-2H3.
What are the key properties of 2-(4-chlorophenoxy)-1-[2-(dimethylamino)spiro[5,6-dihydrocyclopenta[d]pyrimidine-7,3'-piperidine]-1'-yl]ethanone?
2-(4-chlorophenoxy)-1-[2-(dimethylamino)spiro[5,6-dihydrocyclopenta[d]pyrimidine-7,3'-piperidine]-1'-yl]ethanone has a molecular weight of 400.91 g/mol, XLogP of 3.08, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorophenoxy)-1-[2-(dimethylamino)spiro[5,6-dihydrocyclopenta[d]pyrimidine-7,3'-piperidine]-1'-yl]ethanone is sourced from PubChem (CID 135101439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).