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

C16H19ClN4O2 — CID 3038520

IUPAC2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]pyrimidine;hydrochloride
SMILESCl.c1cnc(N2CCN(Cc3ccc4c(c3)OCO4)CC2)nc1
InChIInChI=1S/C16H18N4O2.ClH/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
InChIKeyVRSRBPOCDOKYKT-UHFFFAOYSA-N
MW334.81 g/mol
LogP1.95
Rot. Bonds3

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

2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]pyrimidine;hydrochloride (PubChem CID 3038520) has the molecular formula C16H19ClN4O2 and a molecular weight of 334.81 g/mol. Its IUPAC name is 2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]pyrimidine;hydrochloride.

Molecular Properties

Compound Name2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]pyrimidine;hydrochloride
PubChem CID3038520
Molecular FormulaC16H19ClN4O2
Molecular Weight334.81 g/mol
Exact Mass334.12
IUPAC Name2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]pyrimidine;hydrochloride
SMILESCl.c1cnc(N2CCN(Cc3ccc4c(c3)OCO4)CC2)nc1
InChIInChI=1S/C16H18N4O2.ClH/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
InChIKeyVRSRBPOCDOKYKT-UHFFFAOYSA-N
XLogP1.95
TPSA50.72 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.81
LogP ≤ 51.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]pyrimidine;hydrochloride?
The IUPAC name of 2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]pyrimidine;hydrochloride (CID 3038520) is 2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]pyrimidine;hydrochloride.
What is the SMILES notation for 2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]pyrimidine;hydrochloride?
The canonical SMILES for 2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]pyrimidine;hydrochloride is Cl.c1cnc(N2CCN(Cc3ccc4c(c3)OCO4)CC2)nc1.
What is the InChIKey of 2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]pyrimidine;hydrochloride?
The InChIKey is VRSRBPOCDOKYKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N4O2.ClH/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.
What are the key properties of 2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]pyrimidine;hydrochloride?
2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]pyrimidine;hydrochloride has a molecular weight of 334.81 g/mol, XLogP of 1.95, 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;hydrochloride is sourced from PubChem (CID 3038520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).