2-[4-[3-(1,3-benzodioxol-5-yloxy)propyl]piperazin-1-yl]pyrimidine

C18H22N4O3 — CID 13309342

IUPAC2-[4-[3-(1,3-benzodioxol-5-yloxy)propyl]piperazin-1-yl]pyrimidine
SMILESc1cnc(N2CCN(CCCOc3ccc4c(c3)OCO4)CC2)nc1
InChIInChI=1S/C18H22N4O3/c1-5-19-18(20-6-1)22-10-8-21(9-11-22)7-2-12-23-15-3-4-16-17(13-15)25-14-24-16/h1,3-6,13H,2,7-12,14H2
InChIKeyCJSLMANLNGOVCQ-UHFFFAOYSA-N
MW342.40 g/mol
LogP1.80
Rot. Bonds6

About 2-[4-[3-(1,3-benzodioxol-5-yloxy)propyl]piperazin-1-yl]pyrimidine

2-[4-[3-(1,3-benzodioxol-5-yloxy)propyl]piperazin-1-yl]pyrimidine (PubChem CID 13309342) has the molecular formula C18H22N4O3 and a molecular weight of 342.40 g/mol. Its IUPAC name is 2-[4-[3-(1,3-benzodioxol-5-yloxy)propyl]piperazin-1-yl]pyrimidine.

Molecular Properties

Compound Name2-[4-[3-(1,3-benzodioxol-5-yloxy)propyl]piperazin-1-yl]pyrimidine
PubChem CID13309342
Molecular FormulaC18H22N4O3
Molecular Weight342.40 g/mol
Exact Mass342.17
IUPAC Name2-[4-[3-(1,3-benzodioxol-5-yloxy)propyl]piperazin-1-yl]pyrimidine
SMILESc1cnc(N2CCN(CCCOc3ccc4c(c3)OCO4)CC2)nc1
InChIInChI=1S/C18H22N4O3/c1-5-19-18(20-6-1)22-10-8-21(9-11-22)7-2-12-23-15-3-4-16-17(13-15)25-14-24-16/h1,3-6,13H,2,7-12,14H2
InChIKeyCJSLMANLNGOVCQ-UHFFFAOYSA-N
XLogP1.80
TPSA59.95 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.40
LogP ≤ 51.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]pyrimidine;chloride;hydrate
CID 45114229
2-[4-[3-(1,3-benzodioxol-5-yloxy)propyl]-1,4-diazepan-1-yl]-1H-benzimidazole
CID 86892533
1-[1-[3-(1,3-benzodioxol-5-yloxy)propyl]azetidin-3-yl]pyrazole
CID 56781195
2-[4-(3-methoxypropyl)piperazin-1-yl]pyrimidine
CID 171069544
1-[3-[4-(1,3-benzodioxol-5-yl)phenoxy]propyl]piperidine
CID 56657939
1-[1-[3-(1,3-benzodioxol-5-yloxy)propyl]piperidin-4-yl]-2,3-dihydroindole
CID 22038018
1-(1,3-benzodioxol-5-ylmethyl)-2-methyl-3-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]guanidine
CID 111845493
N-(1,3-benzodioxol-5-ylmethyl)-3-(4-pyrimidin-2-ylpiperazin-1-yl)propanamide
CID 109022602
2-[4-[2-(4-propoxyphenoxy)ethyl]piperazin-1-yl]pyrimidine
CID 86976676
1-[2-(1,3-benzodioxol-5-yloxy)ethyl]-1,4-diazepane
CID 82091513
1-(1,3-benzodioxol-5-ylmethyl)-2-methyl-3-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]guanidine
CID 111845689
2-[4-[(1S)-1-(1,3-benzodioxol-5-yl)ethyl]piperazin-1-yl]pyrimidine
CID 118911376

Frequently Asked Questions

What is the IUPAC name of 2-[4-[3-(1,3-benzodioxol-5-yloxy)propyl]piperazin-1-yl]pyrimidine?
The IUPAC name of 2-[4-[3-(1,3-benzodioxol-5-yloxy)propyl]piperazin-1-yl]pyrimidine (CID 13309342) is 2-[4-[3-(1,3-benzodioxol-5-yloxy)propyl]piperazin-1-yl]pyrimidine.
What is the SMILES notation for 2-[4-[3-(1,3-benzodioxol-5-yloxy)propyl]piperazin-1-yl]pyrimidine?
The canonical SMILES for 2-[4-[3-(1,3-benzodioxol-5-yloxy)propyl]piperazin-1-yl]pyrimidine is c1cnc(N2CCN(CCCOc3ccc4c(c3)OCO4)CC2)nc1.
What is the InChIKey of 2-[4-[3-(1,3-benzodioxol-5-yloxy)propyl]piperazin-1-yl]pyrimidine?
The InChIKey is CJSLMANLNGOVCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N4O3/c1-5-19-18(20-6-1)22-10-8-21(9-11-22)7-2-12-23-15-3-4-16-17(13-15)25-14-24-16/h1,3-6,13H,2,7-12,14H2.
What are the key properties of 2-[4-[3-(1,3-benzodioxol-5-yloxy)propyl]piperazin-1-yl]pyrimidine?
2-[4-[3-(1,3-benzodioxol-5-yloxy)propyl]piperazin-1-yl]pyrimidine has a molecular weight of 342.40 g/mol, XLogP of 1.80, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[3-(1,3-benzodioxol-5-yloxy)propyl]piperazin-1-yl]pyrimidine is sourced from PubChem (CID 13309342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).