2,3-dihydro-1,4-benzodioxin-3-yl-[4-[2-(ethylamino)-6-methylpyrimidin-4-yl]piperazin-1-yl]methanone

C20H25N5O3 — CID 122351076

IUPAC2,3-dihydro-1,4-benzodioxin-3-yl-[4-[2-(ethylamino)-6-methylpyrimidin-4-yl]piperazin-1-yl]methanone
SMILESCCNc1nc(C)cc(N2CCN(C(=O)C3COc4ccccc4O3)CC2)n1
InChIInChI=1S/C20H25N5O3/c1-3-21-20-22-14(2)12-18(23-20)24-8-10-25(11-9-24)19(26)17-13-27-15-6-4-5-7-16(15)28-17/h4-7,12,17H,3,8-11,13H2,1-2H3,(H,21,22,23)
InChIKeyABKQXAXXJZYGOX-UHFFFAOYSA-N
MW383.45 g/mol
LogP1.71
Rot. Bonds4

About 2,3-dihydro-1,4-benzodioxin-3-yl-[4-[2-(ethylamino)-6-methylpyrimidin-4-yl]piperazin-1-yl]methanone

2,3-dihydro-1,4-benzodioxin-3-yl-[4-[2-(ethylamino)-6-methylpyrimidin-4-yl]piperazin-1-yl]methanone (PubChem CID 122351076) has the molecular formula C20H25N5O3 and a molecular weight of 383.45 g/mol. Its IUPAC name is 2,3-dihydro-1,4-benzodioxin-3-yl-[4-[2-(ethylamino)-6-methylpyrimidin-4-yl]piperazin-1-yl]methanone.

Molecular Properties

Compound Name2,3-dihydro-1,4-benzodioxin-3-yl-[4-[2-(ethylamino)-6-methylpyrimidin-4-yl]piperazin-1-yl]methanone
PubChem CID122351076
Molecular FormulaC20H25N5O3
Molecular Weight383.45 g/mol
Exact Mass383.20
IUPAC Name2,3-dihydro-1,4-benzodioxin-3-yl-[4-[2-(ethylamino)-6-methylpyrimidin-4-yl]piperazin-1-yl]methanone
SMILESCCNc1nc(C)cc(N2CCN(C(=O)C3COc4ccccc4O3)CC2)n1
InChIInChI=1S/C20H25N5O3/c1-3-21-20-22-14(2)12-18(23-20)24-8-10-25(11-9-24)19(26)17-13-27-15-6-4-5-7-16(15)28-17/h4-7,12,17H,3,8-11,13H2,1-2H3,(H,21,22,23)
InChIKeyABKQXAXXJZYGOX-UHFFFAOYSA-N
XLogP1.71
TPSA79.82 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.45
LogP ≤ 51.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 2,3-dihydro-1,4-benzodioxin-3-yl-[4-[2-(ethylamino)-6-methylpyrimidin-4-yl]piperazin-1-yl]methanone with MolForge

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Related Compounds

(1Z)-1-[[4-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)piperazin-1-yl]-[(4,6-dimethylpyrimidin-2-yl)amino]methylidene]-3-ethylthiourea
CID 17078508
2,3-dihydro-1,4-benzodioxin-3-yl-[4-(2-methyl-6-phenoxypyrimidin-4-yl)piperazin-1-yl]methanone
CID 122332546
2,3-dihydro-1,4-benzodioxin-3-yl-[4-(2-methyl-6-pyrazol-1-ylpyrimidin-4-yl)piperazin-1-yl]methanone
CID 122337733
1-[4-[2-(ethylamino)-6-methylpyrimidin-4-yl]piperazin-1-yl]-2-phenylethanone
CID 56699104
2,3-dihydro-1,4-benzodioxin-3-yl-[4-(2-methylphenyl)piperazin-1-yl]methanone
CID 18111062
2,3-dihydro-1,4-benzodioxin-3-yl-[4-(4-methyl-1,3-thiazol-2-yl)piperazin-1-yl]methanone
CID 56807662
ethyl 4-[(3R)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]piperazine-1-carboxylate
CID 756603
N-(1,3-benzodioxol-5-yl)-4-[2-(ethylamino)-6-methylpyrimidin-4-yl]piperazine-1-carboxamide
CID 50946417
[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]-(4-pyrazin-2-ylpiperazin-1-yl)methanone
CID 94014553
[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-(4-phenylpiperazin-1-yl)methanone
CID 755163
2,3-dihydro-1,4-benzodioxin-3-yl-[4-(ethylamino)piperidin-1-yl]methanone
CID 60818054
1-[4-[2-(ethylamino)-6-methylpyrimidin-4-yl]piperazin-1-yl]-4-phenylbutan-1-one
CID 56699978

Frequently Asked Questions

What is the IUPAC name of 2,3-dihydro-1,4-benzodioxin-3-yl-[4-[2-(ethylamino)-6-methylpyrimidin-4-yl]piperazin-1-yl]methanone?
The IUPAC name of 2,3-dihydro-1,4-benzodioxin-3-yl-[4-[2-(ethylamino)-6-methylpyrimidin-4-yl]piperazin-1-yl]methanone (CID 122351076) is 2,3-dihydro-1,4-benzodioxin-3-yl-[4-[2-(ethylamino)-6-methylpyrimidin-4-yl]piperazin-1-yl]methanone.
What is the SMILES notation for 2,3-dihydro-1,4-benzodioxin-3-yl-[4-[2-(ethylamino)-6-methylpyrimidin-4-yl]piperazin-1-yl]methanone?
The canonical SMILES for 2,3-dihydro-1,4-benzodioxin-3-yl-[4-[2-(ethylamino)-6-methylpyrimidin-4-yl]piperazin-1-yl]methanone is CCNc1nc(C)cc(N2CCN(C(=O)C3COc4ccccc4O3)CC2)n1.
What is the InChIKey of 2,3-dihydro-1,4-benzodioxin-3-yl-[4-[2-(ethylamino)-6-methylpyrimidin-4-yl]piperazin-1-yl]methanone?
The InChIKey is ABKQXAXXJZYGOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N5O3/c1-3-21-20-22-14(2)12-18(23-20)24-8-10-25(11-9-24)19(26)17-13-27-15-6-4-5-7-16(15)28-17/h4-7,12,17H,3,8-11,13H2,1-2H3,(H,21,22,23).
What are the key properties of 2,3-dihydro-1,4-benzodioxin-3-yl-[4-[2-(ethylamino)-6-methylpyrimidin-4-yl]piperazin-1-yl]methanone?
2,3-dihydro-1,4-benzodioxin-3-yl-[4-[2-(ethylamino)-6-methylpyrimidin-4-yl]piperazin-1-yl]methanone has a molecular weight of 383.45 g/mol, XLogP of 1.71, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dihydro-1,4-benzodioxin-3-yl-[4-[2-(ethylamino)-6-methylpyrimidin-4-yl]piperazin-1-yl]methanone is sourced from PubChem (CID 122351076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).