2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]pyrimidine;chloride;hydrate

C16H20ClN4O3- — CID 45114229

IUPAC2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]pyrimidine;chloride;hydrate
SMILESO.[Cl-].c1cnc(N2CCN(Cc3ccc4c(c3)OCO4)CC2)nc1
InChIInChI=1S/C16H18N4O2.ClH.H2O/c1-4-17-16(18-5-1)20-8-6-19(7-9-20)11-13-2-3-14-15(10-13)22-12-21-14;;/h1-5,10H,6-9,11-12H2;1H;1H2/p-1
InChIKeyWPPIVKOINGQRTL-UHFFFAOYSA-M
MW351.81 g/mol
LogP-2.29
Rot. Bonds3

About 2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]pyrimidine;chloride;hydrate

2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]pyrimidine;chloride;hydrate (PubChem CID 45114229) has the molecular formula C16H20ClN4O3- and a molecular weight of 351.81 g/mol. Its IUPAC name is 2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]pyrimidine;chloride;hydrate.

Molecular Properties

Compound Name2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]pyrimidine;chloride;hydrate
PubChem CID45114229
Molecular FormulaC16H20ClN4O3-
Molecular Weight351.81 g/mol
Exact Mass351.12
IUPAC Name2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]pyrimidine;chloride;hydrate
SMILESO.[Cl-].c1cnc(N2CCN(Cc3ccc4c(c3)OCO4)CC2)nc1
InChIInChI=1S/C16H18N4O2.ClH.H2O/c1-4-17-16(18-5-1)20-8-6-19(7-9-20)11-13-2-3-14-15(10-13)22-12-21-14;;/h1-5,10H,6-9,11-12H2;1H;1H2/p-1
InChIKeyWPPIVKOINGQRTL-UHFFFAOYSA-M
XLogP-2.29
TPSA82.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.81
LogP ≤ 5-2.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]pyrimidine;chloride;hydrate 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

1-(1,3-benzodioxol-5-ylmethyl)-2,2,3,3,5,5,6,6-octadeuterio-4-pyrimidin-2-ylpiperazine
CID 12804974
4-[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]pyrimidin-4-yl]morpholine
CID 112886405
2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-4-thiophen-2-ylpyrimidine
CID 171989105
1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-pyrimidin-2-yloxyethanone
CID 121086679
1-(1,3-benzodioxol-5-ylmethyl)-4-(3,5-dichloro-2-pyridinyl)piperazine
CID 17405853
2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-butyl-N-methylpyrimidin-4-amine
CID 112898084
N-(1,3-benzodioxol-5-ylmethyl)-3-(4-pyrimidin-2-ylpiperazin-1-yl)propanamide
CID 109022602
1-[6-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]pyrimidin-4-yl]azepane
CID 112863027
2-[4-(1,3-benzodioxol-5-ylmethyl)-4-oxidopiperazin-4-ium-1-yl]pyrimidine
CID 71441787
[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-pyridin-2-ylmethanethione
CID 134106756
N-[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]pyrimidin-4-yl]-N',N'-dimethylpropane-1,3-diamine
CID 112887623
1-(1,3-benzodioxol-5-ylmethyl)-4-hydroxypiperazine
CID 130380752

Frequently Asked Questions

What is the IUPAC name of 2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]pyrimidine;chloride;hydrate?
The IUPAC name of 2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]pyrimidine;chloride;hydrate (CID 45114229) is 2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]pyrimidine;chloride;hydrate.
What is the SMILES notation for 2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]pyrimidine;chloride;hydrate?
The canonical SMILES for 2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]pyrimidine;chloride;hydrate is O.[Cl-].c1cnc(N2CCN(Cc3ccc4c(c3)OCO4)CC2)nc1.
What is the InChIKey of 2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]pyrimidine;chloride;hydrate?
The InChIKey is WPPIVKOINGQRTL-UHFFFAOYSA-M. The full InChI is InChI=1S/C16H18N4O2.ClH.H2O/c1-4-17-16(18-5-1)20-8-6-19(7-9-20)11-13-2-3-14-15(10-13)22-12-21-14;;/h1-5,10H,6-9,11-12H2;1H;1H2/p-1.
What are the key properties of 2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]pyrimidine;chloride;hydrate?
2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]pyrimidine;chloride;hydrate has a molecular weight of 351.81 g/mol, XLogP of -2.29, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]pyrimidine;chloride;hydrate is sourced from PubChem (CID 45114229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).