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

C19H25N5O3 — CID 109003047

IUPAC2-[(3,4-dimethoxyphenyl)methylamino]-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone
SMILESCOc1ccc(CNCC(=O)N2CCN(c3ncccn3)CC2)cc1OC
InChIInChI=1S/C19H25N5O3/c1-26-16-5-4-15(12-17(16)27-2)13-20-14-18(25)23-8-10-24(11-9-23)19-21-6-3-7-22-19/h3-7,12,20H,8-11,13-14H2,1-2H3
InChIKeyVUZSNASLRMPSKV-UHFFFAOYSA-N
MW371.44 g/mol
LogP0.93
Rot. Bonds7

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

2-[(3,4-dimethoxyphenyl)methylamino]-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone (PubChem CID 109003047) has the molecular formula C19H25N5O3 and a molecular weight of 371.44 g/mol. Its IUPAC name is 2-[(3,4-dimethoxyphenyl)methylamino]-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone.

Molecular Properties

Compound Name2-[(3,4-dimethoxyphenyl)methylamino]-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone
PubChem CID109003047
Molecular FormulaC19H25N5O3
Molecular Weight371.44 g/mol
Exact Mass371.20
IUPAC Name2-[(3,4-dimethoxyphenyl)methylamino]-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone
SMILESCOc1ccc(CNCC(=O)N2CCN(c3ncccn3)CC2)cc1OC
InChIInChI=1S/C19H25N5O3/c1-26-16-5-4-15(12-17(16)27-2)13-20-14-18(25)23-8-10-24(11-9-23)19-21-6-3-7-22-19/h3-7,12,20H,8-11,13-14H2,1-2H3
InChIKeyVUZSNASLRMPSKV-UHFFFAOYSA-N
XLogP0.93
TPSA79.82 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.44
LogP ≤ 50.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-[(3,4-dimethoxyphenyl)methyl]-3-oxo-3-(4-pyrimidin-2-ylpiperazin-1-yl)propanamide
CID 108949887
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-(2,3-dimethylphenyl)piperazin-1-yl]ethanone
CID 109003043
[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl] 2-(3,4-dimethoxyphenyl)acetate
CID 9201050
N-[[4-(difluoromethoxy)-3-methoxyphenyl]methyl]-4-pyrimidin-2-ylpiperazine-1-carboxamide
CID 46486397
2-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone
CID 8682026
N-[2-(3,4-dimethoxyphenyl)ethyl]-2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)acetamide
CID 108506303
N-[(4-methoxy-3-methylphenyl)methyl]-4-pyrimidin-2-ylpiperazine-1-carboxamide
CID 71934378
(2R)-N-[(3,4-dimethoxyphenyl)methyl]-2-(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)propanamide
CID 9445560
N-[(3,4-dimethoxyphenyl)methyl]-3-oxo-3-(4-pyridin-2-ylpiperazin-1-yl)propanamide
CID 108949886
N-[(3-methoxy-4-propoxyphenyl)methyl]-N'-methyl-4-pyrimidin-2-ylpiperazine-1-carboximidamide
CID 111207482
2-(5,6-dimethoxy-2,3-dihydro-1H-inden-1-yl)-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone
CID 110649068

Frequently Asked Questions

What is the IUPAC name of 2-[(3,4-dimethoxyphenyl)methylamino]-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone?
The IUPAC name of 2-[(3,4-dimethoxyphenyl)methylamino]-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone (CID 109003047) is 2-[(3,4-dimethoxyphenyl)methylamino]-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone.
What is the SMILES notation for 2-[(3,4-dimethoxyphenyl)methylamino]-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone?
The canonical SMILES for 2-[(3,4-dimethoxyphenyl)methylamino]-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone is COc1ccc(CNCC(=O)N2CCN(c3ncccn3)CC2)cc1OC.
What is the InChIKey of 2-[(3,4-dimethoxyphenyl)methylamino]-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone?
The InChIKey is VUZSNASLRMPSKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25N5O3/c1-26-16-5-4-15(12-17(16)27-2)13-20-14-18(25)23-8-10-24(11-9-23)19-21-6-3-7-22-19/h3-7,12,20H,8-11,13-14H2,1-2H3.
What are the key properties of 2-[(3,4-dimethoxyphenyl)methylamino]-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone?
2-[(3,4-dimethoxyphenyl)methylamino]-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone has a molecular weight of 371.44 g/mol, XLogP of 0.93, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3,4-dimethoxyphenyl)methylamino]-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone is sourced from PubChem (CID 109003047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).