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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Related Compounds

Piribedil
CID 4850
Thonzylamine
CID 5457
Thonzonium
CID 5456
Thonzylamine Hydrochloride
CID 6136
Pyrimidine, 2-(4-(1,3-benzodioxol-5-ylmethyl)-1-piperazinyl)-, methanesulfonate (1:1)
CID 198284
2,4-Diamino-5-piperonylpyrimidine
CID 26341
Piperazine, 1-(3,4-methylenedioxybenzyl)-4-(2-pyridyl)-
CID 100984
methyl (3S)-3-{2-[(1,3-benzodioxol-5-ylmethyl)amino]-2-oxoethyl}-4-[2-(1H-imidazol-1-yl)pyrimidin-4-yl]piperazine-1-carboxylate
CID 16116169
2-(1,3-benzodioxol-5-yl)-N-(3-pyridinylmethyl)-4-pyrimidinamine
CID 3234998
3-{[(Benzo[1,3]dioxol-5-ylmethyl)-carbamoyl]-methyl}-4-(2-imidazol-1-yl-pyrimidin-4-yl)-piperazine-1-carboxylic acid methyl ester
CID 10390369
N-[(1,3-benzodioxol-5-yl)methyl]-1-[2-(1H-imidazol-1-yl)pyrimidin-4-yl]-2-piperazineacetamide
CID 16114993
4-(acetyl)-N-[(1,3-benzodioxol-5-yl)methyl]-1-[2-(1H-imidazol-1-yl)pyrimidin-4-yl]-2-piperazineacetamide
CID 16115898

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).