(5-chloro-2-methoxyphenyl)-[2-(dimethylamino)spiro[5,6-dihydrocyclopenta[d]pyrimidine-7,3'-piperidine]-1'-yl]methanone

C21H25ClN4O2 — CID 163306024

IUPAC(5-chloro-2-methoxyphenyl)-[2-(dimethylamino)spiro[5,6-dihydrocyclopenta[d]pyrimidine-7,3'-piperidine]-1'-yl]methanone
SMILESCOc1ccc(Cl)cc1C(=O)N1CCCC2(CCc3cnc(N(C)C)nc32)C1
InChIInChI=1S/C21H25ClN4O2/c1-25(2)20-23-12-14-7-9-21(18(14)24-20)8-4-10-26(13-21)19(27)16-11-15(22)5-6-17(16)28-3/h5-6,11-12H,4,7-10,13H2,1-3H3
InChIKeyVVIBPBSVHJURIQ-UHFFFAOYSA-N
MW400.91 g/mol
LogP3.32
Rot. Bonds3

About (5-chloro-2-methoxyphenyl)-[2-(dimethylamino)spiro[5,6-dihydrocyclopenta[d]pyrimidine-7,3'-piperidine]-1'-yl]methanone

(5-chloro-2-methoxyphenyl)-[2-(dimethylamino)spiro[5,6-dihydrocyclopenta[d]pyrimidine-7,3'-piperidine]-1'-yl]methanone (PubChem CID 163306024) has the molecular formula C21H25ClN4O2 and a molecular weight of 400.91 g/mol. Its IUPAC name is (5-chloro-2-methoxyphenyl)-[2-(dimethylamino)spiro[5,6-dihydrocyclopenta[d]pyrimidine-7,3'-piperidine]-1'-yl]methanone.

Molecular Properties

Compound Name(5-chloro-2-methoxyphenyl)-[2-(dimethylamino)spiro[5,6-dihydrocyclopenta[d]pyrimidine-7,3'-piperidine]-1'-yl]methanone
PubChem CID163306024
Molecular FormulaC21H25ClN4O2
Molecular Weight400.91 g/mol
Exact Mass400.17
IUPAC Name(5-chloro-2-methoxyphenyl)-[2-(dimethylamino)spiro[5,6-dihydrocyclopenta[d]pyrimidine-7,3'-piperidine]-1'-yl]methanone
SMILESCOc1ccc(Cl)cc1C(=O)N1CCCC2(CCc3cnc(N(C)C)nc32)C1
InChIInChI=1S/C21H25ClN4O2/c1-25(2)20-23-12-14-7-9-21(18(14)24-20)8-4-10-26(13-21)19(27)16-11-15(22)5-6-17(16)28-3/h5-6,11-12H,4,7-10,13H2,1-3H3
InChIKeyVVIBPBSVHJURIQ-UHFFFAOYSA-N
XLogP3.32
TPSA58.56 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.91
LogP ≤ 53.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(2-chlorophenyl)-[2-(dimethylamino)spiro[5,6-dihydrocyclopenta[d]pyrimidine-7,3'-piperidine]-1'-yl]methanone
CID 163317679
(4-chlorophenyl)-[2-(dimethylamino)spiro[5,6-dihydrocyclopenta[d]pyrimidine-7,3'-piperidine]-1'-yl]methanone
CID 135090739
2-(4-chlorophenoxy)-1-[2-(dimethylamino)spiro[5,6-dihydrocyclopenta[d]pyrimidine-7,3'-piperidine]-1'-yl]ethanone
CID 135101439
5-[[2-(dimethylamino)spiro[5,6-dihydrocyclopenta[d]pyrimidine-7,3'-piperidine]-1'-yl]methyl]-2-methoxybenzoic acid
CID 163310429
[2-(dimethylamino)spiro[5,6-dihydrocyclopenta[d]pyrimidine-7,3'-piperidine]-1'-yl]-pyridazin-4-ylmethanone
CID 163314059
5-[2-(dimethylamino)spiro[5,6-dihydrocyclopenta[d]pyrimidine-7,3'-piperidine]-1'-carbonyl]-1H-pyrimidin-6-one
CID 164692530
1-[2-(dimethylamino)spiro[5,6-dihydrocyclopenta[d]pyrimidine-7,3'-piperidine]-1'-yl]-3-(3-methoxy-4-methylphenyl)propan-1-one
CID 135089416
[2-(dimethylamino)spiro[5,6-dihydrocyclopenta[d]pyrimidine-7,3'-piperidine]-1'-yl]-(1-hydroxycyclopentyl)methanone
CID 163304934
[2-(dimethylamino)spiro[5,6-dihydrocyclopenta[d]pyrimidine-7,3'-piperidine]-1'-yl]-(4-methyl-1,3-oxazol-5-yl)methanone
CID 163312876
4-[2-(dimethylamino)spiro[5,6-dihydrocyclopenta[d]pyrimidine-7,3'-piperidine]-1'-carbonyl]-6-methyl-1H-pyridin-2-one
CID 135090181
2-amino-N-(5-chloro-2-methoxyphenyl)spiro[5,6-dihydrocyclopenta[d]pyrimidine-7,3'-piperidine]-1'-carboxamide
CID 135119258
[2-(dimethylamino)spiro[5,6-dihydrocyclopenta[d]pyrimidine-7,3'-piperidine]-1'-yl]-(4-methoxypiperidin-4-yl)methanone
CID 163306968

Frequently Asked Questions

What is the IUPAC name of (5-chloro-2-methoxyphenyl)-[2-(dimethylamino)spiro[5,6-dihydrocyclopenta[d]pyrimidine-7,3'-piperidine]-1'-yl]methanone?
The IUPAC name of (5-chloro-2-methoxyphenyl)-[2-(dimethylamino)spiro[5,6-dihydrocyclopenta[d]pyrimidine-7,3'-piperidine]-1'-yl]methanone (CID 163306024) is (5-chloro-2-methoxyphenyl)-[2-(dimethylamino)spiro[5,6-dihydrocyclopenta[d]pyrimidine-7,3'-piperidine]-1'-yl]methanone.
What is the SMILES notation for (5-chloro-2-methoxyphenyl)-[2-(dimethylamino)spiro[5,6-dihydrocyclopenta[d]pyrimidine-7,3'-piperidine]-1'-yl]methanone?
The canonical SMILES for (5-chloro-2-methoxyphenyl)-[2-(dimethylamino)spiro[5,6-dihydrocyclopenta[d]pyrimidine-7,3'-piperidine]-1'-yl]methanone is COc1ccc(Cl)cc1C(=O)N1CCCC2(CCc3cnc(N(C)C)nc32)C1.
What is the InChIKey of (5-chloro-2-methoxyphenyl)-[2-(dimethylamino)spiro[5,6-dihydrocyclopenta[d]pyrimidine-7,3'-piperidine]-1'-yl]methanone?
The InChIKey is VVIBPBSVHJURIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25ClN4O2/c1-25(2)20-23-12-14-7-9-21(18(14)24-20)8-4-10-26(13-21)19(27)16-11-15(22)5-6-17(16)28-3/h5-6,11-12H,4,7-10,13H2,1-3H3.
What are the key properties of (5-chloro-2-methoxyphenyl)-[2-(dimethylamino)spiro[5,6-dihydrocyclopenta[d]pyrimidine-7,3'-piperidine]-1'-yl]methanone?
(5-chloro-2-methoxyphenyl)-[2-(dimethylamino)spiro[5,6-dihydrocyclopenta[d]pyrimidine-7,3'-piperidine]-1'-yl]methanone has a molecular weight of 400.91 g/mol, XLogP of 3.32, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5-chloro-2-methoxyphenyl)-[2-(dimethylamino)spiro[5,6-dihydrocyclopenta[d]pyrimidine-7,3'-piperidine]-1'-yl]methanone is sourced from PubChem (CID 163306024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).