1,3-benzodioxol-5-yl-[4-([1]benzofuro[3,2-d]pyrimidin-4-yl)piperazin-1-yl]methanone

C22H18N4O4 — CID 24679751

IUPAC1,3-benzodioxol-5-yl-[4-([1]benzofuro[3,2-d]pyrimidin-4-yl)piperazin-1-yl]methanone
SMILESO=C(c1ccc2c(c1)OCO2)N1CCN(c2ncnc3c2oc2ccccc23)CC1
InChIInChI=1S/C22H18N4O4/c27-22(14-5-6-17-18(11-14)29-13-28-17)26-9-7-25(8-10-26)21-20-19(23-12-24-21)15-3-1-2-4-16(15)30-20/h1-6,11-12H,7-10,13H2
InChIKeyNKMLQLKAKWQZDE-UHFFFAOYSA-N
MW402.41 g/mol
LogP3.07
Rot. Bonds2

About 1,3-benzodioxol-5-yl-[4-([1]benzofuro[3,2-d]pyrimidin-4-yl)piperazin-1-yl]methanone

1,3-benzodioxol-5-yl-[4-([1]benzofuro[3,2-d]pyrimidin-4-yl)piperazin-1-yl]methanone (PubChem CID 24679751) has the molecular formula C22H18N4O4 and a molecular weight of 402.41 g/mol. Its IUPAC name is 1,3-benzodioxol-5-yl-[4-([1]benzofuro[3,2-d]pyrimidin-4-yl)piperazin-1-yl]methanone.

Molecular Properties

Compound Name1,3-benzodioxol-5-yl-[4-([1]benzofuro[3,2-d]pyrimidin-4-yl)piperazin-1-yl]methanone
PubChem CID24679751
Molecular FormulaC22H18N4O4
Molecular Weight402.41 g/mol
Exact Mass402.13
IUPAC Name1,3-benzodioxol-5-yl-[4-([1]benzofuro[3,2-d]pyrimidin-4-yl)piperazin-1-yl]methanone
SMILESO=C(c1ccc2c(c1)OCO2)N1CCN(c2ncnc3c2oc2ccccc23)CC1
InChIInChI=1S/C22H18N4O4/c27-22(14-5-6-17-18(11-14)29-13-28-17)26-9-7-25(8-10-26)21-20-19(23-12-24-21)15-3-1-2-4-16(15)30-20/h1-6,11-12H,7-10,13H2
InChIKeyNKMLQLKAKWQZDE-UHFFFAOYSA-N
XLogP3.07
TPSA80.93 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.41
LogP ≤ 53.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1,3-benzodioxol-5-yl-[4-([1]benzofuro[3,2-d]pyrimidin-4-yl)piperazin-1-yl]methanone?
The IUPAC name of 1,3-benzodioxol-5-yl-[4-([1]benzofuro[3,2-d]pyrimidin-4-yl)piperazin-1-yl]methanone (CID 24679751) is 1,3-benzodioxol-5-yl-[4-([1]benzofuro[3,2-d]pyrimidin-4-yl)piperazin-1-yl]methanone.
What is the SMILES notation for 1,3-benzodioxol-5-yl-[4-([1]benzofuro[3,2-d]pyrimidin-4-yl)piperazin-1-yl]methanone?
The canonical SMILES for 1,3-benzodioxol-5-yl-[4-([1]benzofuro[3,2-d]pyrimidin-4-yl)piperazin-1-yl]methanone is O=C(c1ccc2c(c1)OCO2)N1CCN(c2ncnc3c2oc2ccccc23)CC1.
What is the InChIKey of 1,3-benzodioxol-5-yl-[4-([1]benzofuro[3,2-d]pyrimidin-4-yl)piperazin-1-yl]methanone?
The InChIKey is NKMLQLKAKWQZDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18N4O4/c27-22(14-5-6-17-18(11-14)29-13-28-17)26-9-7-25(8-10-26)21-20-19(23-12-24-21)15-3-1-2-4-16(15)30-20/h1-6,11-12H,7-10,13H2.
What are the key properties of 1,3-benzodioxol-5-yl-[4-([1]benzofuro[3,2-d]pyrimidin-4-yl)piperazin-1-yl]methanone?
1,3-benzodioxol-5-yl-[4-([1]benzofuro[3,2-d]pyrimidin-4-yl)piperazin-1-yl]methanone has a molecular weight of 402.41 g/mol, XLogP of 3.07, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-benzodioxol-5-yl-[4-([1]benzofuro[3,2-d]pyrimidin-4-yl)piperazin-1-yl]methanone is sourced from PubChem (CID 24679751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).