1-[2-[4-[1-(1,3-benzodioxol-5-yl)ethyl]piperazin-1-yl]pyrimidin-5-yl]ethanone

C19H22N4O3 — CID 118903010

IUPAC1-[2-[4-[1-(1,3-benzodioxol-5-yl)ethyl]piperazin-1-yl]pyrimidin-5-yl]ethanone
SMILESCC(=O)c1cnc(N2CCN(C(C)c3ccc4c(c3)OCO4)CC2)nc1
InChIInChI=1S/C19H22N4O3/c1-13(15-3-4-17-18(9-15)26-12-25-17)22-5-7-23(8-6-22)19-20-10-16(11-21-19)14(2)24/h3-4,9-11,13H,5-8,12H2,1-2H3
InChIKeyRCZRFURVAIAJBO-UHFFFAOYSA-N
MW354.41 g/mol
LogP2.29
Rot. Bonds4

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

1-[2-[4-[1-(1,3-benzodioxol-5-yl)ethyl]piperazin-1-yl]pyrimidin-5-yl]ethanone (PubChem CID 118903010) has the molecular formula C19H22N4O3 and a molecular weight of 354.41 g/mol. Its IUPAC name is 1-[2-[4-[1-(1,3-benzodioxol-5-yl)ethyl]piperazin-1-yl]pyrimidin-5-yl]ethanone.

Molecular Properties

Compound Name1-[2-[4-[1-(1,3-benzodioxol-5-yl)ethyl]piperazin-1-yl]pyrimidin-5-yl]ethanone
PubChem CID118903010
Molecular FormulaC19H22N4O3
Molecular Weight354.41 g/mol
Exact Mass354.17
IUPAC Name1-[2-[4-[1-(1,3-benzodioxol-5-yl)ethyl]piperazin-1-yl]pyrimidin-5-yl]ethanone
SMILESCC(=O)c1cnc(N2CCN(C(C)c3ccc4c(c3)OCO4)CC2)nc1
InChIInChI=1S/C19H22N4O3/c1-13(15-3-4-17-18(9-15)26-12-25-17)22-5-7-23(8-6-22)19-20-10-16(11-21-19)14(2)24/h3-4,9-11,13H,5-8,12H2,1-2H3
InChIKeyRCZRFURVAIAJBO-UHFFFAOYSA-N
XLogP2.29
TPSA67.79 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.41
LogP ≤ 52.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

2-[4-[(1S)-1-(1,3-benzodioxol-5-yl)ethyl]piperazin-1-yl]-N,N-dimethylpyrimidine-5-carboxamide
CID 118911328
1-[2-[4-[1-(1,3-benzodioxol-5-yl)ethyl]piperazin-1-yl]pyrimidin-5-yl]ethanol
CID 118911244
2-[4-[(1S)-1-(1,3-benzodioxol-5-yl)ethyl]piperazin-1-yl]pyrimidine
CID 118911376
N-[2-[4-[1-(1,3-benzodioxol-5-yl)ethyl]piperazin-1-yl]pyrimidin-5-yl]formamide
CID 166654969
2-[4-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]piperazin-1-yl]pyrimidine
CID 118902935
lithium 2-[4-[1-(1,3-benzodioxol-5-yl)ethyl]piperazin-1-yl]-1,3-thiazole-5-carboxylate
CID 118902878
1-[2-[4-[1-(1,3-benzodioxol-5-yl)ethyl]piperazin-1-yl]-1,3-thiazol-5-yl]butan-1-one
CID 155378039
(2S)-2-(1,3-benzodioxol-5-yl)-2-(4-pyrimidin-2-yl-1,4-diazepan-1-yl)acetic acid
CID 97190102
(1E,3Z)-1-[4-[1-(1,3-benzodioxol-5-yl)ethyl]piperazin-1-yl]penta-1,3-diene-1,4-diamine
CID 145023395
3-[2-[4-[1-(2,3-dihydro-1-benzofuran-6-yl)ethyl]piperazin-1-yl]pyrimidin-5-yl]oxetan-3-ol
CID 130366453
(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(4-pyrimidin-2-ylpiperazin-1-yl)acetic acid
CID 97188439
4-[4-[1-(1,3-benzodioxol-5-yl)ethyl]piperazin-1-yl]-N-methylpyrimidin-2-amine
CID 118911337

Frequently Asked Questions

What is the IUPAC name of 1-[2-[4-[1-(1,3-benzodioxol-5-yl)ethyl]piperazin-1-yl]pyrimidin-5-yl]ethanone?
The IUPAC name of 1-[2-[4-[1-(1,3-benzodioxol-5-yl)ethyl]piperazin-1-yl]pyrimidin-5-yl]ethanone (CID 118903010) is 1-[2-[4-[1-(1,3-benzodioxol-5-yl)ethyl]piperazin-1-yl]pyrimidin-5-yl]ethanone.
What is the SMILES notation for 1-[2-[4-[1-(1,3-benzodioxol-5-yl)ethyl]piperazin-1-yl]pyrimidin-5-yl]ethanone?
The canonical SMILES for 1-[2-[4-[1-(1,3-benzodioxol-5-yl)ethyl]piperazin-1-yl]pyrimidin-5-yl]ethanone is CC(=O)c1cnc(N2CCN(C(C)c3ccc4c(c3)OCO4)CC2)nc1.
What is the InChIKey of 1-[2-[4-[1-(1,3-benzodioxol-5-yl)ethyl]piperazin-1-yl]pyrimidin-5-yl]ethanone?
The InChIKey is RCZRFURVAIAJBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N4O3/c1-13(15-3-4-17-18(9-15)26-12-25-17)22-5-7-23(8-6-22)19-20-10-16(11-21-19)14(2)24/h3-4,9-11,13H,5-8,12H2,1-2H3.
What are the key properties of 1-[2-[4-[1-(1,3-benzodioxol-5-yl)ethyl]piperazin-1-yl]pyrimidin-5-yl]ethanone?
1-[2-[4-[1-(1,3-benzodioxol-5-yl)ethyl]piperazin-1-yl]pyrimidin-5-yl]ethanone has a molecular weight of 354.41 g/mol, XLogP of 2.29, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[4-[1-(1,3-benzodioxol-5-yl)ethyl]piperazin-1-yl]pyrimidin-5-yl]ethanone is sourced from PubChem (CID 118903010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).