2-(5,6-dimethoxy-2,3-dihydro-1H-inden-1-yl)-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone

C21H26N4O3 — CID 110649068

IUPAC2-(5,6-dimethoxy-2,3-dihydro-1H-inden-1-yl)-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone
SMILESCOc1cc2c(cc1OC)C(CC(=O)N1CCN(c3ncccn3)CC1)CC2
InChIInChI=1S/C21H26N4O3/c1-27-18-12-15-4-5-16(17(15)14-19(18)28-2)13-20(26)24-8-10-25(11-9-24)21-22-6-3-7-23-21/h3,6-7,12,14,16H,4-5,8-11,13H2,1-2H3
InChIKeyCPAXPLDMFABZBJ-UHFFFAOYSA-N
MW382.46 g/mol
LogP2.26
Rot. Bonds5

About 2-(5,6-dimethoxy-2,3-dihydro-1H-inden-1-yl)-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone

2-(5,6-dimethoxy-2,3-dihydro-1H-inden-1-yl)-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone (PubChem CID 110649068) has the molecular formula C21H26N4O3 and a molecular weight of 382.46 g/mol. Its IUPAC name is 2-(5,6-dimethoxy-2,3-dihydro-1H-inden-1-yl)-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone.

Molecular Properties

Compound Name2-(5,6-dimethoxy-2,3-dihydro-1H-inden-1-yl)-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone
PubChem CID110649068
Molecular FormulaC21H26N4O3
Molecular Weight382.46 g/mol
Exact Mass382.20
IUPAC Name2-(5,6-dimethoxy-2,3-dihydro-1H-inden-1-yl)-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone
SMILESCOc1cc2c(cc1OC)C(CC(=O)N1CCN(c3ncccn3)CC1)CC2
InChIInChI=1S/C21H26N4O3/c1-27-18-12-15-4-5-16(17(15)14-19(18)28-2)13-20(26)24-8-10-25(11-9-24)21-22-6-3-7-23-21/h3,6-7,12,14,16H,4-5,8-11,13H2,1-2H3
InChIKeyCPAXPLDMFABZBJ-UHFFFAOYSA-N
XLogP2.26
TPSA67.79 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.46
LogP ≤ 52.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-(5,6-dimethoxy-2,3-dihydro-1H-inden-1-yl)-1-pyrrolidin-1-ylethanone
CID 25146025
2-(5,6-dimethoxy-2,3-dihydro-1H-inden-1-yl)-1-piperidin-1-ylethanone
CID 25145905
2-[(1S)-2,3-dihydro-1H-inden-1-yl]-1-(4-pyrimidin-2-yl-1,4-diazepan-1-yl)ethanone
CID 97124240
2-[(1S)-6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone
CID 41189307
2-[(3,4-dimethoxyphenyl)methylamino]-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone
CID 109003047
3-[2-(3,4-dimethoxyphenyl)ethylamino]-1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-1-one
CID 109027810
2-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone
CID 8682026
N-[(3,4-dimethoxyphenyl)methyl]-3-oxo-3-(4-pyrimidin-2-ylpiperazin-1-yl)propanamide
CID 108949887
[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl] 2-(3,4-dimethoxyphenyl)acetate
CID 9201050
2-cyclopentyl-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone
CID 78768063
2-(5,6-dimethoxy-2,3-dihydro-1H-inden-1-yl)-N-methylacetamide
CID 25147351
2-(3,4-dihydro-2H-chromen-4-yl)-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone
CID 110680477

Frequently Asked Questions

What is the IUPAC name of 2-(5,6-dimethoxy-2,3-dihydro-1H-inden-1-yl)-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone?
The IUPAC name of 2-(5,6-dimethoxy-2,3-dihydro-1H-inden-1-yl)-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone (CID 110649068) is 2-(5,6-dimethoxy-2,3-dihydro-1H-inden-1-yl)-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone.
What is the SMILES notation for 2-(5,6-dimethoxy-2,3-dihydro-1H-inden-1-yl)-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone?
The canonical SMILES for 2-(5,6-dimethoxy-2,3-dihydro-1H-inden-1-yl)-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone is COc1cc2c(cc1OC)C(CC(=O)N1CCN(c3ncccn3)CC1)CC2.
What is the InChIKey of 2-(5,6-dimethoxy-2,3-dihydro-1H-inden-1-yl)-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone?
The InChIKey is CPAXPLDMFABZBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N4O3/c1-27-18-12-15-4-5-16(17(15)14-19(18)28-2)13-20(26)24-8-10-25(11-9-24)21-22-6-3-7-23-21/h3,6-7,12,14,16H,4-5,8-11,13H2,1-2H3.
What are the key properties of 2-(5,6-dimethoxy-2,3-dihydro-1H-inden-1-yl)-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone?
2-(5,6-dimethoxy-2,3-dihydro-1H-inden-1-yl)-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone has a molecular weight of 382.46 g/mol, XLogP of 2.26, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5,6-dimethoxy-2,3-dihydro-1H-inden-1-yl)-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone is sourced from PubChem (CID 110649068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).