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

C17H20N4O2 — CID 118911376

IUPAC2-[4-[(1S)-1-(1,3-benzodioxol-5-yl)ethyl]piperazin-1-yl]pyrimidine
SMILESC[C@@H](c1ccc2c(c1)OCO2)N1CCN(c2ncccn2)CC1
InChIInChI=1S/C17H20N4O2/c1-13(14-3-4-15-16(11-14)23-12-22-15)20-7-9-21(10-8-20)17-18-5-2-6-19-17/h2-6,11,13H,7-10,12H2,1H3/t13-/m0/s1
InChIKeyBQUNAXZOBQQSTM-ZDUSSCGKSA-N
MW312.37 g/mol
LogP2.09
Rot. Bonds3

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

2-[4-[(1S)-1-(1,3-benzodioxol-5-yl)ethyl]piperazin-1-yl]pyrimidine (PubChem CID 118911376) has the molecular formula C17H20N4O2 and a molecular weight of 312.37 g/mol. Its IUPAC name is 2-[4-[(1S)-1-(1,3-benzodioxol-5-yl)ethyl]piperazin-1-yl]pyrimidine.

Molecular Properties

Compound Name2-[4-[(1S)-1-(1,3-benzodioxol-5-yl)ethyl]piperazin-1-yl]pyrimidine
PubChem CID118911376
Molecular FormulaC17H20N4O2
Molecular Weight312.37 g/mol
Exact Mass312.16
IUPAC Name2-[4-[(1S)-1-(1,3-benzodioxol-5-yl)ethyl]piperazin-1-yl]pyrimidine
SMILESC[C@@H](c1ccc2c(c1)OCO2)N1CCN(c2ncccn2)CC1
InChIInChI=1S/C17H20N4O2/c1-13(14-3-4-15-16(11-14)23-12-22-15)20-7-9-21(10-8-20)17-18-5-2-6-19-17/h2-6,11,13H,7-10,12H2,1H3/t13-/m0/s1
InChIKeyBQUNAXZOBQQSTM-ZDUSSCGKSA-N
XLogP2.09
TPSA50.72 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.37
LogP ≤ 52.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-[4-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]piperazin-1-yl]pyrimidine
CID 118902935
1-[2-[4-[1-(1,3-benzodioxol-5-yl)ethyl]piperazin-1-yl]pyrimidin-5-yl]ethanol
CID 118911244
1-[2-[4-[1-(1,3-benzodioxol-5-yl)ethyl]piperazin-1-yl]pyrimidin-5-yl]ethanone
CID 118903010
N-[2-[4-[1-(1,3-benzodioxol-5-yl)ethyl]piperazin-1-yl]pyrimidin-5-yl]formamide
CID 166654969
2-[4-[(1S)-1-(1,3-benzodioxol-5-yl)ethyl]piperazin-1-yl]-N,N-dimethylpyrimidine-5-carboxamide
CID 118911328
(2S)-2-(1,3-benzodioxol-5-yl)-2-(4-pyrimidin-2-yl-1,4-diazepan-1-yl)acetic acid
CID 97190102
4-[4-[1-(1,3-benzodioxol-5-yl)ethyl]piperazin-1-yl]-N-methylpyrimidin-2-amine
CID 118911337
7-[(1S)-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]quinoline
CID 118911329
(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(4-pyrimidin-2-ylpiperazin-1-yl)acetic acid
CID 97188439
2-[4-[1-(1,3-benzodioxol-5-yl)ethyl]piperazin-1-yl]-4-tert-butyl-1,3-thiazole
CID 118911102
lithium 2-[4-[1-(1,3-benzodioxol-5-yl)ethyl]piperazin-1-yl]-1,3-thiazole-5-carboxylate
CID 118902878
6-[1-(1,3-benzodioxol-5-yl)ethyl]-2-methyl-4,5,7,8-tetrahydropyrazolo[1,5-d][1,4]diazepine
CID 154685664

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(1S)-1-(1,3-benzodioxol-5-yl)ethyl]piperazin-1-yl]pyrimidine?
The IUPAC name of 2-[4-[(1S)-1-(1,3-benzodioxol-5-yl)ethyl]piperazin-1-yl]pyrimidine (CID 118911376) is 2-[4-[(1S)-1-(1,3-benzodioxol-5-yl)ethyl]piperazin-1-yl]pyrimidine.
What is the SMILES notation for 2-[4-[(1S)-1-(1,3-benzodioxol-5-yl)ethyl]piperazin-1-yl]pyrimidine?
The canonical SMILES for 2-[4-[(1S)-1-(1,3-benzodioxol-5-yl)ethyl]piperazin-1-yl]pyrimidine is C[C@@H](c1ccc2c(c1)OCO2)N1CCN(c2ncccn2)CC1.
What is the InChIKey of 2-[4-[(1S)-1-(1,3-benzodioxol-5-yl)ethyl]piperazin-1-yl]pyrimidine?
The InChIKey is BQUNAXZOBQQSTM-ZDUSSCGKSA-N. The full InChI is InChI=1S/C17H20N4O2/c1-13(14-3-4-15-16(11-14)23-12-22-15)20-7-9-21(10-8-20)17-18-5-2-6-19-17/h2-6,11,13H,7-10,12H2,1H3/t13-/m0/s1.
What are the key properties of 2-[4-[(1S)-1-(1,3-benzodioxol-5-yl)ethyl]piperazin-1-yl]pyrimidine?
2-[4-[(1S)-1-(1,3-benzodioxol-5-yl)ethyl]piperazin-1-yl]pyrimidine has a molecular weight of 312.37 g/mol, XLogP of 2.09, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(1S)-1-(1,3-benzodioxol-5-yl)ethyl]piperazin-1-yl]pyrimidine is sourced from PubChem (CID 118911376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).