2-(1,3-benzodioxol-5-yl)-1-[4-[6-(dimethylamino)-2-methylpyrimidin-4-yl]piperazin-1-yl]ethanone

C20H25N5O3 — CID 122340306

IUPAC2-(1,3-benzodioxol-5-yl)-1-[4-[6-(dimethylamino)-2-methylpyrimidin-4-yl]piperazin-1-yl]ethanone
SMILESCc1nc(N(C)C)cc(N2CCN(C(=O)Cc3ccc4c(c3)OCO4)CC2)n1
InChIInChI=1S/C20H25N5O3/c1-14-21-18(23(2)3)12-19(22-14)24-6-8-25(9-7-24)20(26)11-15-4-5-16-17(10-15)28-13-27-16/h4-5,10,12H,6-9,11,13H2,1-3H3
InChIKeyRAWHJKXSMACNQY-UHFFFAOYSA-N
MW383.45 g/mol
LogP1.47
Rot. Bonds4

About 2-(1,3-benzodioxol-5-yl)-1-[4-[6-(dimethylamino)-2-methylpyrimidin-4-yl]piperazin-1-yl]ethanone

2-(1,3-benzodioxol-5-yl)-1-[4-[6-(dimethylamino)-2-methylpyrimidin-4-yl]piperazin-1-yl]ethanone (PubChem CID 122340306) has the molecular formula C20H25N5O3 and a molecular weight of 383.45 g/mol. Its IUPAC name is 2-(1,3-benzodioxol-5-yl)-1-[4-[6-(dimethylamino)-2-methylpyrimidin-4-yl]piperazin-1-yl]ethanone.

Molecular Properties

Compound Name2-(1,3-benzodioxol-5-yl)-1-[4-[6-(dimethylamino)-2-methylpyrimidin-4-yl]piperazin-1-yl]ethanone
PubChem CID122340306
Molecular FormulaC20H25N5O3
Molecular Weight383.45 g/mol
Exact Mass383.20
IUPAC Name2-(1,3-benzodioxol-5-yl)-1-[4-[6-(dimethylamino)-2-methylpyrimidin-4-yl]piperazin-1-yl]ethanone
SMILESCc1nc(N(C)C)cc(N2CCN(C(=O)Cc3ccc4c(c3)OCO4)CC2)n1
InChIInChI=1S/C20H25N5O3/c1-14-21-18(23(2)3)12-19(22-14)24-6-8-25(9-7-24)20(26)11-15-4-5-16-17(10-15)28-13-27-16/h4-5,10,12H,6-9,11,13H2,1-3H3
InChIKeyRAWHJKXSMACNQY-UHFFFAOYSA-N
XLogP1.47
TPSA71.03 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.45
LogP ≤ 51.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 2-(1,3-benzodioxol-5-yl)-1-[4-[6-(dimethylamino)-2-methylpyrimidin-4-yl]piperazin-1-yl]ethanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(1,3-benzodioxol-5-yl)-1-[4-[6-(4,5-dimethylimidazol-1-yl)-2-methylpyrimidin-4-yl]piperazin-1-yl]ethanone
CID 122345139
1-[4-[6-(dimethylamino)-2-methylpyrimidin-4-yl]piperazin-1-yl]-2-naphthalen-1-ylethanone
CID 122340264
1-[4-[6-(dimethylamino)-2-methylpyrimidin-4-yl]piperazin-1-yl]-2-pyrrol-1-ylethanone
CID 122340355
2-(1,3-benzodioxol-5-yl)-1-[4-[6-(3,5-dimethylpyrazol-1-yl)pyridazin-3-yl]piperazin-1-yl]ethanone
CID 122339269
1-[4-[6-(dimethylamino)-2-methylpyrimidin-4-yl]piperazin-1-yl]-2-(3-methylphenoxy)ethanone
CID 122340259
2-(1,3-benzodioxol-5-yl)-1-[4-[6-(3-methylpyrazol-1-yl)pyrimidin-4-yl]piperazin-1-yl]ethanone
CID 122344810
1-[4-[2-(1,3-benzodioxol-5-yl)acetyl]piperazin-1-yl]-2,2-dimethylpropan-1-one
CID 110801526
5-[4-[2-(1,3-benzodioxol-5-yl)acetyl]piperazin-1-yl]-2-methylpyridazin-3-one
CID 29150750
3-cyclohexyl-1-[4-[6-(dimethylamino)-2-methylpyrimidin-4-yl]piperazin-1-yl]propan-1-one
CID 70703338
4-[2-(1,3-benzodioxol-5-yl)acetyl]-N,N-dimethylpiperazine-1-sulfonamide
CID 110805106
6-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-yl]-N,N,2-trimethylpyrimidin-4-amine
CID 50748470
1-[4-[6-(dimethylamino)-2-methylpyrimidin-4-yl]piperazin-1-yl]-3-(3-methylthiophen-2-yl)propan-1-one
CID 122340386

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzodioxol-5-yl)-1-[4-[6-(dimethylamino)-2-methylpyrimidin-4-yl]piperazin-1-yl]ethanone?
The IUPAC name of 2-(1,3-benzodioxol-5-yl)-1-[4-[6-(dimethylamino)-2-methylpyrimidin-4-yl]piperazin-1-yl]ethanone (CID 122340306) is 2-(1,3-benzodioxol-5-yl)-1-[4-[6-(dimethylamino)-2-methylpyrimidin-4-yl]piperazin-1-yl]ethanone.
What is the SMILES notation for 2-(1,3-benzodioxol-5-yl)-1-[4-[6-(dimethylamino)-2-methylpyrimidin-4-yl]piperazin-1-yl]ethanone?
The canonical SMILES for 2-(1,3-benzodioxol-5-yl)-1-[4-[6-(dimethylamino)-2-methylpyrimidin-4-yl]piperazin-1-yl]ethanone is Cc1nc(N(C)C)cc(N2CCN(C(=O)Cc3ccc4c(c3)OCO4)CC2)n1.
What is the InChIKey of 2-(1,3-benzodioxol-5-yl)-1-[4-[6-(dimethylamino)-2-methylpyrimidin-4-yl]piperazin-1-yl]ethanone?
The InChIKey is RAWHJKXSMACNQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N5O3/c1-14-21-18(23(2)3)12-19(22-14)24-6-8-25(9-7-24)20(26)11-15-4-5-16-17(10-15)28-13-27-16/h4-5,10,12H,6-9,11,13H2,1-3H3.
What are the key properties of 2-(1,3-benzodioxol-5-yl)-1-[4-[6-(dimethylamino)-2-methylpyrimidin-4-yl]piperazin-1-yl]ethanone?
2-(1,3-benzodioxol-5-yl)-1-[4-[6-(dimethylamino)-2-methylpyrimidin-4-yl]piperazin-1-yl]ethanone has a molecular weight of 383.45 g/mol, XLogP of 1.47, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzodioxol-5-yl)-1-[4-[6-(dimethylamino)-2-methylpyrimidin-4-yl]piperazin-1-yl]ethanone is sourced from PubChem (CID 122340306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).