2-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone

C21H29N5O3 — CID 8682026

IUPAC2-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone
SMILESCOc1ccc(CCN(C)CC(=O)N2CCN(c3ncccn3)CC2)cc1OC
InChIInChI=1S/C21H29N5O3/c1-24(10-7-17-5-6-18(28-2)19(15-17)29-3)16-20(27)25-11-13-26(14-12-25)21-22-8-4-9-23-21/h4-6,8-9,15H,7,10-14,16H2,1-3H3
InChIKeyLXCWXSCZOVOBIP-UHFFFAOYSA-N
MW399.50 g/mol
LogP1.32
Rot. Bonds8

About 2-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone

2-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone (PubChem CID 8682026) has the molecular formula C21H29N5O3 and a molecular weight of 399.50 g/mol. Its IUPAC name is 2-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone.

Molecular Properties

Compound Name2-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone
PubChem CID8682026
Molecular FormulaC21H29N5O3
Molecular Weight399.50 g/mol
Exact Mass399.23
IUPAC Name2-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone
SMILESCOc1ccc(CCN(C)CC(=O)N2CCN(c3ncccn3)CC2)cc1OC
InChIInChI=1S/C21H29N5O3/c1-24(10-7-17-5-6-18(28-2)19(15-17)29-3)16-20(27)25-11-13-26(14-12-25)21-22-8-4-9-23-21/h4-6,8-9,15H,7,10-14,16H2,1-3H3
InChIKeyLXCWXSCZOVOBIP-UHFFFAOYSA-N
XLogP1.32
TPSA71.03 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.50
LogP ≤ 51.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

3-[2-(3,4-dimethoxyphenyl)ethylamino]-1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-1-one
CID 109027810
2-[(3,4-dimethoxyphenyl)methylamino]-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone
CID 109003047
2-[(5-chloro-2-methoxyphenyl)methyl-methylamino]-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone
CID 9137227
[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl] 2-(3,4-dimethoxyphenyl)acetate
CID 9201050
N-[(3,4-dimethoxyphenyl)methyl]-3-oxo-3-(4-pyrimidin-2-ylpiperazin-1-yl)propanamide
CID 108949887
N-[2-(3,4-dimethoxyphenyl)ethyl]-2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)acetamide
CID 108506303
N-[2-(4-methoxyphenyl)ethyl]-N-[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]acetamide
CID 113164847
2-(5,6-dimethoxy-2,3-dihydro-1H-inden-1-yl)-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone
CID 110649068
2-[3-methoxy-4-(4-methylphenyl)sulfanyloxyphenyl]-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone
CID 145112936
2-[2-methoxy-4-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]phenoxy]-1-morpholin-4-ylethanone
CID 131938428
N-(3,4-dimethoxyphenyl)-4-pyrimidin-2-ylpiperazine-1-carboxamide
CID 108866262
N-methyl-N-[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]benzamide
CID 35560039

Frequently Asked Questions

What is the IUPAC name of 2-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone?
The IUPAC name of 2-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone (CID 8682026) is 2-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone.
What is the SMILES notation for 2-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone?
The canonical SMILES for 2-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone is COc1ccc(CCN(C)CC(=O)N2CCN(c3ncccn3)CC2)cc1OC.
What is the InChIKey of 2-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone?
The InChIKey is LXCWXSCZOVOBIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N5O3/c1-24(10-7-17-5-6-18(28-2)19(15-17)29-3)16-20(27)25-11-13-26(14-12-25)21-22-8-4-9-23-21/h4-6,8-9,15H,7,10-14,16H2,1-3H3.
What are the key properties of 2-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone?
2-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone has a molecular weight of 399.50 g/mol, XLogP of 1.32, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone is sourced from PubChem (CID 8682026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).