4-[4-[1-(1,3-benzodioxol-5-yl)ethyl]piperazin-1-yl]-N-methylpyrimidin-2-amine

C18H23N5O2 — CID 118911337

IUPAC4-[4-[1-(1,3-benzodioxol-5-yl)ethyl]piperazin-1-yl]-N-methylpyrimidin-2-amine
SMILESCNc1nccc(N2CCN(C(C)c3ccc4c(c3)OCO4)CC2)n1
InChIInChI=1S/C18H23N5O2/c1-13(14-3-4-15-16(11-14)25-12-24-15)22-7-9-23(10-8-22)17-5-6-20-18(19-2)21-17/h3-6,11,13H,7-10,12H2,1-2H3,(H,19,20,21)
InChIKeyZWZUWUODHHUJHW-UHFFFAOYSA-N
MW341.42 g/mol
LogP2.13
Rot. Bonds4

About 4-[4-[1-(1,3-benzodioxol-5-yl)ethyl]piperazin-1-yl]-N-methylpyrimidin-2-amine

4-[4-[1-(1,3-benzodioxol-5-yl)ethyl]piperazin-1-yl]-N-methylpyrimidin-2-amine (PubChem CID 118911337) has the molecular formula C18H23N5O2 and a molecular weight of 341.42 g/mol. Its IUPAC name is 4-[4-[1-(1,3-benzodioxol-5-yl)ethyl]piperazin-1-yl]-N-methylpyrimidin-2-amine.

Molecular Properties

Compound Name4-[4-[1-(1,3-benzodioxol-5-yl)ethyl]piperazin-1-yl]-N-methylpyrimidin-2-amine
PubChem CID118911337
Molecular FormulaC18H23N5O2
Molecular Weight341.42 g/mol
Exact Mass341.19
IUPAC Name4-[4-[1-(1,3-benzodioxol-5-yl)ethyl]piperazin-1-yl]-N-methylpyrimidin-2-amine
SMILESCNc1nccc(N2CCN(C(C)c3ccc4c(c3)OCO4)CC2)n1
InChIInChI=1S/C18H23N5O2/c1-13(14-3-4-15-16(11-14)25-12-24-15)22-7-9-23(10-8-22)17-5-6-20-18(19-2)21-17/h3-6,11,13H,7-10,12H2,1-2H3,(H,19,20,21)
InChIKeyZWZUWUODHHUJHW-UHFFFAOYSA-N
XLogP2.13
TPSA62.75 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.42
LogP ≤ 52.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

2-[4-[(1S)-1-(1,3-benzodioxol-5-yl)ethyl]piperazin-1-yl]pyrimidine
CID 118911376
1-[2-[4-[1-(1,3-benzodioxol-5-yl)ethyl]piperazin-1-yl]pyrimidin-5-yl]ethanol
CID 118911244
2-[4-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]piperazin-1-yl]pyrimidine
CID 118902935
N-[2-[4-[1-(1,3-benzodioxol-5-yl)ethyl]piperazin-1-yl]pyrimidin-5-yl]formamide
CID 166654969
1-[2-[4-[1-(1,3-benzodioxol-5-yl)ethyl]piperazin-1-yl]pyrimidin-5-yl]ethanone
CID 118903010
2-[4-[1-(1,3-benzodioxol-5-yl)ethyl]piperazin-1-yl]-4-tert-butyl-1,3-thiazole
CID 118911102
2-[4-[(1S)-1-(1,3-benzodioxol-5-yl)ethyl]piperazin-1-yl]-N,N-dimethylpyrimidine-5-carboxamide
CID 118911328
4-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-propylpyrimidin-2-amine
CID 112881940
2-(1,3-benzodioxol-5-yl)-2-(4-pyridin-2-ylpiperazin-1-yl)acetic acid
CID 72853099
N-methyl-4-piperazin-1-ylpyrimidin-2-amine
CID 80838050
lithium 2-[4-[1-(1,3-benzodioxol-5-yl)ethyl]piperazin-1-yl]-1,3-thiazole-5-carboxylate
CID 118902878
N-[1-(1,3-benzodioxol-5-yl)ethyl]-4-methoxypyrimidin-2-amine
CID 42934023

Frequently Asked Questions

What is the IUPAC name of 4-[4-[1-(1,3-benzodioxol-5-yl)ethyl]piperazin-1-yl]-N-methylpyrimidin-2-amine?
The IUPAC name of 4-[4-[1-(1,3-benzodioxol-5-yl)ethyl]piperazin-1-yl]-N-methylpyrimidin-2-amine (CID 118911337) is 4-[4-[1-(1,3-benzodioxol-5-yl)ethyl]piperazin-1-yl]-N-methylpyrimidin-2-amine.
What is the SMILES notation for 4-[4-[1-(1,3-benzodioxol-5-yl)ethyl]piperazin-1-yl]-N-methylpyrimidin-2-amine?
The canonical SMILES for 4-[4-[1-(1,3-benzodioxol-5-yl)ethyl]piperazin-1-yl]-N-methylpyrimidin-2-amine is CNc1nccc(N2CCN(C(C)c3ccc4c(c3)OCO4)CC2)n1.
What is the InChIKey of 4-[4-[1-(1,3-benzodioxol-5-yl)ethyl]piperazin-1-yl]-N-methylpyrimidin-2-amine?
The InChIKey is ZWZUWUODHHUJHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N5O2/c1-13(14-3-4-15-16(11-14)25-12-24-15)22-7-9-23(10-8-22)17-5-6-20-18(19-2)21-17/h3-6,11,13H,7-10,12H2,1-2H3,(H,19,20,21).
What are the key properties of 4-[4-[1-(1,3-benzodioxol-5-yl)ethyl]piperazin-1-yl]-N-methylpyrimidin-2-amine?
4-[4-[1-(1,3-benzodioxol-5-yl)ethyl]piperazin-1-yl]-N-methylpyrimidin-2-amine has a molecular weight of 341.42 g/mol, XLogP of 2.13, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[1-(1,3-benzodioxol-5-yl)ethyl]piperazin-1-yl]-N-methylpyrimidin-2-amine is sourced from PubChem (CID 118911337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).