1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(4-pyrimidin-2-ylpiperazin-1-yl)propan-1-one

C19H22N4O3 — CID 155282500

IUPAC1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(4-pyrimidin-2-ylpiperazin-1-yl)propan-1-one
SMILESO=C(CCN1CCN(c2ncccn2)CC1)c1ccc2c(c1)OCCO2
InChIInChI=1S/C19H22N4O3/c24-16(15-2-3-17-18(14-15)26-13-12-25-17)4-7-22-8-10-23(11-9-22)19-20-5-1-6-21-19/h1-3,5-6,14H,4,7-13H2
InChIKeyALRIPVKNLSIXFL-UHFFFAOYSA-N
MW354.41 g/mol
LogP1.64
Rot. Bonds5

About 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(4-pyrimidin-2-ylpiperazin-1-yl)propan-1-one

1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(4-pyrimidin-2-ylpiperazin-1-yl)propan-1-one (PubChem CID 155282500) has the molecular formula C19H22N4O3 and a molecular weight of 354.41 g/mol. Its IUPAC name is 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(4-pyrimidin-2-ylpiperazin-1-yl)propan-1-one.

Molecular Properties

Compound Name1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(4-pyrimidin-2-ylpiperazin-1-yl)propan-1-one
PubChem CID155282500
Molecular FormulaC19H22N4O3
Molecular Weight354.41 g/mol
Exact Mass354.17
IUPAC Name1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(4-pyrimidin-2-ylpiperazin-1-yl)propan-1-one
SMILESO=C(CCN1CCN(c2ncccn2)CC1)c1ccc2c(c1)OCCO2
InChIInChI=1S/C19H22N4O3/c24-16(15-2-3-17-18(14-15)26-13-12-25-17)4-7-22-8-10-23(11-9-22)19-20-5-1-6-21-19/h1-3,5-6,14H,4,7-13H2
InChIKeyALRIPVKNLSIXFL-UHFFFAOYSA-N
XLogP1.64
TPSA67.79 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.41
LogP ≤ 51.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(4-pyrimidin-2-ylpiperazin-1-yl)propan-1-one?
The IUPAC name of 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(4-pyrimidin-2-ylpiperazin-1-yl)propan-1-one (CID 155282500) is 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(4-pyrimidin-2-ylpiperazin-1-yl)propan-1-one.
What is the SMILES notation for 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(4-pyrimidin-2-ylpiperazin-1-yl)propan-1-one?
The canonical SMILES for 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(4-pyrimidin-2-ylpiperazin-1-yl)propan-1-one is O=C(CCN1CCN(c2ncccn2)CC1)c1ccc2c(c1)OCCO2.
What is the InChIKey of 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(4-pyrimidin-2-ylpiperazin-1-yl)propan-1-one?
The InChIKey is ALRIPVKNLSIXFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N4O3/c24-16(15-2-3-17-18(14-15)26-13-12-25-17)4-7-22-8-10-23(11-9-22)19-20-5-1-6-21-19/h1-3,5-6,14H,4,7-13H2.
What are the key properties of 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(4-pyrimidin-2-ylpiperazin-1-yl)propan-1-one?
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(4-pyrimidin-2-ylpiperazin-1-yl)propan-1-one has a molecular weight of 354.41 g/mol, XLogP of 1.64, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(4-pyrimidin-2-ylpiperazin-1-yl)propan-1-one is sourced from PubChem (CID 155282500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).