2-[4-(1,3-benzodioxol-5-ylmethyl)-4-oxidopiperazin-4-ium-1-yl]pyrimidine

C16H18N4O3 — CID 71441787

IUPAC2-[4-(1,3-benzodioxol-5-ylmethyl)-4-oxidopiperazin-4-ium-1-yl]pyrimidine
SMILES[O-][N+]1(Cc2ccc3c(c2)OCO3)CCN(c2ncccn2)CC1
InChIInChI=1S/C16H18N4O3/c21-20(11-13-2-3-14-15(10-13)23-12-22-14)8-6-19(7-9-20)16-17-4-1-5-18-16/h1-5,10H,6-9,11-12H2
InChIKeyUOCNNJVJUXZOHP-UHFFFAOYSA-N
MW314.35 g/mol
LogP1.54
Rot. Bonds3

About 2-[4-(1,3-benzodioxol-5-ylmethyl)-4-oxidopiperazin-4-ium-1-yl]pyrimidine

2-[4-(1,3-benzodioxol-5-ylmethyl)-4-oxidopiperazin-4-ium-1-yl]pyrimidine (PubChem CID 71441787) has the molecular formula C16H18N4O3 and a molecular weight of 314.35 g/mol. Its IUPAC name is 2-[4-(1,3-benzodioxol-5-ylmethyl)-4-oxidopiperazin-4-ium-1-yl]pyrimidine.

Molecular Properties

Compound Name2-[4-(1,3-benzodioxol-5-ylmethyl)-4-oxidopiperazin-4-ium-1-yl]pyrimidine
PubChem CID71441787
Molecular FormulaC16H18N4O3
Molecular Weight314.35 g/mol
Exact Mass314.14
IUPAC Name2-[4-(1,3-benzodioxol-5-ylmethyl)-4-oxidopiperazin-4-ium-1-yl]pyrimidine
SMILES[O-][N+]1(Cc2ccc3c(c2)OCO3)CCN(c2ncccn2)CC1
InChIInChI=1S/C16H18N4O3/c21-20(11-13-2-3-14-15(10-13)23-12-22-14)8-6-19(7-9-20)16-17-4-1-5-18-16/h1-5,10H,6-9,11-12H2
InChIKeyUOCNNJVJUXZOHP-UHFFFAOYSA-N
XLogP1.54
TPSA70.54 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.35
LogP ≤ 51.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]pyrimidine;chloride;hydrate
CID 45114229
1-(1,3-benzodioxol-5-ylmethyl)-2,2,3,3,5,5,6,6-octadeuterio-4-pyrimidin-2-ylpiperazine
CID 12804974
N-(1,3-benzodioxol-5-ylmethyl)-3-(4-pyrimidin-2-ylpiperazin-1-yl)propanamide
CID 109022602
2-[4-[3-(1,3-benzodioxol-5-yloxy)propyl]piperazin-1-yl]pyrimidine
CID 13309342
2-[4-[(1S)-1-(1,3-benzodioxol-5-yl)ethyl]piperazin-1-yl]pyrimidine
CID 118911376
1-(1,3-benzodioxol-5-ylmethyl)-2-methyl-3-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]guanidine
CID 111845689
2-(1,3-benzodioxol-5-yl)-N-(2-morpholin-4-yl-3-pyridinyl)acetamide
CID 75405128
[1-oxo-1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-2-yl] 3-(1,3-benzodioxol-5-yl)propanoate
CID 55540430
1-(1,3-benzodioxol-5-ylmethyl)-5-(4-pyrimidin-2-ylpiperazine-1-carbonyl)pyrrolidin-2-one
CID 91955522
1-(1,3-benzodioxol-5-ylmethyl)-2-methyl-3-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]guanidine
CID 111845493
N-[3-(4-pyrimidin-2-ylpiperazin-1-yl)oxadiazol-3-ium-5-yl]-1,3-benzodioxole-5-carboximidate
CID 173362055
4-[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]pyrimidin-4-yl]morpholine
CID 112886405

Frequently Asked Questions

What is the IUPAC name of 2-[4-(1,3-benzodioxol-5-ylmethyl)-4-oxidopiperazin-4-ium-1-yl]pyrimidine?
The IUPAC name of 2-[4-(1,3-benzodioxol-5-ylmethyl)-4-oxidopiperazin-4-ium-1-yl]pyrimidine (CID 71441787) is 2-[4-(1,3-benzodioxol-5-ylmethyl)-4-oxidopiperazin-4-ium-1-yl]pyrimidine.
What is the SMILES notation for 2-[4-(1,3-benzodioxol-5-ylmethyl)-4-oxidopiperazin-4-ium-1-yl]pyrimidine?
The canonical SMILES for 2-[4-(1,3-benzodioxol-5-ylmethyl)-4-oxidopiperazin-4-ium-1-yl]pyrimidine is [O-][N+]1(Cc2ccc3c(c2)OCO3)CCN(c2ncccn2)CC1.
What is the InChIKey of 2-[4-(1,3-benzodioxol-5-ylmethyl)-4-oxidopiperazin-4-ium-1-yl]pyrimidine?
The InChIKey is UOCNNJVJUXZOHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N4O3/c21-20(11-13-2-3-14-15(10-13)23-12-22-14)8-6-19(7-9-20)16-17-4-1-5-18-16/h1-5,10H,6-9,11-12H2.
What are the key properties of 2-[4-(1,3-benzodioxol-5-ylmethyl)-4-oxidopiperazin-4-ium-1-yl]pyrimidine?
2-[4-(1,3-benzodioxol-5-ylmethyl)-4-oxidopiperazin-4-ium-1-yl]pyrimidine has a molecular weight of 314.35 g/mol, XLogP of 1.54, 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)-4-oxidopiperazin-4-ium-1-yl]pyrimidine is sourced from PubChem (CID 71441787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).