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

C16H18N4O2 — CID 4850

IUPAC2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]pyrimidine
SMILESc1cnc(N2CCN(Cc3ccc4c(c3)OCO4)CC2)nc1
InChIInChI=1S/C16H18N4O2/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
InChIKeyOQDPVLVUJFGPGQ-UHFFFAOYSA-N
MW298.35 g/mol
LogP1.53
Rot. Bonds3

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

2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]pyrimidine (PubChem CID 4850) has the molecular formula C16H18N4O2 and a molecular weight of 298.35 g/mol. Its IUPAC name is 2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]pyrimidine.

Molecular Properties

Compound Name2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]pyrimidine
PubChem CID4850
Molecular FormulaC16H18N4O2
Molecular Weight298.35 g/mol
Exact Mass298.14
IUPAC Name2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]pyrimidine
SMILESc1cnc(N2CCN(Cc3ccc4c(c3)OCO4)CC2)nc1
InChIInChI=1S/C16H18N4O2/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
InChIKeyOQDPVLVUJFGPGQ-UHFFFAOYSA-N
XLogP1.53
TPSA50.72 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.35
LogP ≤ 51.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

Thonzylamine
CID 5457
Thonzylamine Hydrochloride
CID 6136
Thonzonium
CID 5456
Pyrimidine, 2-(4-(1,3-benzodioxol-5-ylmethyl)-1-piperazinyl)-, methanesulfonate (1:1)
CID 198284
Thonzonium Bromide
CID 11102
2,4-Diamino-5-piperonylpyrimidine
CID 26341
Piribedil Hydrochloride
CID 3038520
N4-(1,3-Benzodioxol-5-ylmethyl)-6-(3-methoxyphenyl)-2,4-pyrimidinediamine
CID 11210285
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

Frequently Asked Questions

What is the IUPAC name of 2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]pyrimidine?
The IUPAC name of 2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]pyrimidine (CID 4850) is 2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]pyrimidine.
What is the SMILES notation for 2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]pyrimidine?
The canonical SMILES for 2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]pyrimidine is c1cnc(N2CCN(Cc3ccc4c(c3)OCO4)CC2)nc1.
What is the InChIKey of 2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]pyrimidine?
The InChIKey is OQDPVLVUJFGPGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N4O2/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.
What are the key properties of 2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]pyrimidine?
2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]pyrimidine has a molecular weight of 298.35 g/mol, XLogP of 1.53, 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 is sourced from PubChem (CID 4850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).