2-[4-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)piperazin-1-yl]pyrimidine;dihydrochloride

C17H22Cl2N4O2 — CID 3040914

IUPAC2-[4-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)piperazin-1-yl]pyrimidine;dihydrochloride
SMILESCl.Cl.c1cnc(N2CCN(CC3COc4ccccc4O3)CC2)nc1
InChIInChI=1S/C17H20N4O2.2ClH/c1-2-5-16-15(4-1)22-13-14(23-16)12-20-8-10-21(11-9-20)17-18-6-3-7-19-17;;/h1-7,14H,8-13H2;2*1H
InChIKeyWTAWBGVPHPSCRU-UHFFFAOYSA-N
MW385.30 g/mol
LogP2.28
Rot. Bonds3

About 2-[4-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)piperazin-1-yl]pyrimidine;dihydrochloride

2-[4-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)piperazin-1-yl]pyrimidine;dihydrochloride (PubChem CID 3040914) has the molecular formula C17H22Cl2N4O2 and a molecular weight of 385.30 g/mol. Its IUPAC name is 2-[4-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)piperazin-1-yl]pyrimidine;dihydrochloride.

Molecular Properties

Compound Name2-[4-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)piperazin-1-yl]pyrimidine;dihydrochloride
PubChem CID3040914
Molecular FormulaC17H22Cl2N4O2
Molecular Weight385.30 g/mol
Exact Mass384.11
IUPAC Name2-[4-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)piperazin-1-yl]pyrimidine;dihydrochloride
SMILESCl.Cl.c1cnc(N2CCN(CC3COc4ccccc4O3)CC2)nc1
InChIInChI=1S/C17H20N4O2.2ClH/c1-2-5-16-15(4-1)22-13-14(23-16)12-20-8-10-21(11-9-20)17-18-6-3-7-19-17;;/h1-7,14H,8-13H2;2*1H
InChIKeyWTAWBGVPHPSCRU-UHFFFAOYSA-N
XLogP2.28
TPSA50.72 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.30
LogP ≤ 52.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 2-[4-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)piperazin-1-yl]pyrimidine;dihydrochloride with MolForge

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Related Compounds

Orm-13070
CID 46209194
Piperazine, 1-(((2S)-2,3-dihydro-1,4-benzodioxin-2-yl)methyl)-4-(3-(methoxy-11C-methyl)-2-pyridinyl)-
CID 46207731
(8-Methoxy-2,3-dihydro-benzo[1,4]dioxin-2-ylmethyl)-(1-pyrimidin-2-yl-piperidin-4-ylmethyl)-amine
CID 10737897
(7R,9aS)-7-Phenoxymethyl-2-pyrimidin-2-yl-octahydro-pyrido[1,2-a]pyrazine
CID 15817410
7-Phenoxymethyl-2-pyrimidin-2-yl-octahydro-pyrido[1,2-a]pyrazine
CID 21997225
Piperazine, 1-(1-oxo-2-phenoxypropyl)-4-(2-pyrimidinyl)-
CID 4805359
4,6-Dichloro-5-(2-methoxyphenoxy)-2,2'-bipyrimidine
CID 10545706
1-(2,3-Dihydro-1,4-benzodioxin-3-ylmethoxy)-3-(4-pyridin-2-ylpiperazin-1-yl)propan-2-ol;hydrochloride
CID 6603670
(5-Methoxy-2,3-dihydro-benzo[1,4]dioxin-2-ylmethyl)-(1-pyrimidin-2-yl-piperidin-4-ylmethyl)-amine
CID 10666853
N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N'-pyrimidin-2-ylethane-1,2-diamine
CID 10731942
(2-Methyl-2,3-dihydro-benzo[1,4]dioxin-2-ylmethyl)-(1-pyrimidin-2-yl-piperidin-4-ylmethyl)-amine
CID 10736855
N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-1-(1-pyrimidin-2-ylpiperidin-4-yl)methanamine
CID 10783359

Frequently Asked Questions

What is the IUPAC name of 2-[4-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)piperazin-1-yl]pyrimidine;dihydrochloride?
The IUPAC name of 2-[4-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)piperazin-1-yl]pyrimidine;dihydrochloride (CID 3040914) is 2-[4-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)piperazin-1-yl]pyrimidine;dihydrochloride.
What is the SMILES notation for 2-[4-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)piperazin-1-yl]pyrimidine;dihydrochloride?
The canonical SMILES for 2-[4-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)piperazin-1-yl]pyrimidine;dihydrochloride is Cl.Cl.c1cnc(N2CCN(CC3COc4ccccc4O3)CC2)nc1.
What is the InChIKey of 2-[4-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)piperazin-1-yl]pyrimidine;dihydrochloride?
The InChIKey is WTAWBGVPHPSCRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N4O2.2ClH/c1-2-5-16-15(4-1)22-13-14(23-16)12-20-8-10-21(11-9-20)17-18-6-3-7-19-17;;/h1-7,14H,8-13H2;2*1H.
What are the key properties of 2-[4-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)piperazin-1-yl]pyrimidine;dihydrochloride?
2-[4-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)piperazin-1-yl]pyrimidine;dihydrochloride has a molecular weight of 385.30 g/mol, XLogP of 2.28, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)piperazin-1-yl]pyrimidine;dihydrochloride is sourced from PubChem (CID 3040914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).