3-[2-[4-[1-(2,3-dihydro-1-benzofuran-6-yl)ethyl]piperazin-1-yl]pyrimidin-5-yl]oxetan-3-ol

C21H26N4O3 — CID 130366453

IUPAC3-[2-[4-[1-(2,3-dihydro-1-benzofuran-6-yl)ethyl]piperazin-1-yl]pyrimidin-5-yl]oxetan-3-ol
SMILESCC(c1ccc2c(c1)OCC2)N1CCN(c2ncc(C3(O)COC3)cn2)CC1
InChIInChI=1S/C21H26N4O3/c1-15(17-3-2-16-4-9-28-19(16)10-17)24-5-7-25(8-6-24)20-22-11-18(12-23-20)21(26)13-27-14-21/h2-3,10-12,15,26H,4-9,13-14H2,1H3
InChIKeyGGSVBFAMUSTMEB-UHFFFAOYSA-N
MW382.46 g/mol
LogP1.51
Rot. Bonds4

About 3-[2-[4-[1-(2,3-dihydro-1-benzofuran-6-yl)ethyl]piperazin-1-yl]pyrimidin-5-yl]oxetan-3-ol

3-[2-[4-[1-(2,3-dihydro-1-benzofuran-6-yl)ethyl]piperazin-1-yl]pyrimidin-5-yl]oxetan-3-ol (PubChem CID 130366453) has the molecular formula C21H26N4O3 and a molecular weight of 382.46 g/mol. Its IUPAC name is 3-[2-[4-[1-(2,3-dihydro-1-benzofuran-6-yl)ethyl]piperazin-1-yl]pyrimidin-5-yl]oxetan-3-ol.

Molecular Properties

Compound Name3-[2-[4-[1-(2,3-dihydro-1-benzofuran-6-yl)ethyl]piperazin-1-yl]pyrimidin-5-yl]oxetan-3-ol
PubChem CID130366453
Molecular FormulaC21H26N4O3
Molecular Weight382.46 g/mol
Exact Mass382.20
IUPAC Name3-[2-[4-[1-(2,3-dihydro-1-benzofuran-6-yl)ethyl]piperazin-1-yl]pyrimidin-5-yl]oxetan-3-ol
SMILESCC(c1ccc2c(c1)OCC2)N1CCN(c2ncc(C3(O)COC3)cn2)CC1
InChIInChI=1S/C21H26N4O3/c1-15(17-3-2-16-4-9-28-19(16)10-17)24-5-7-25(8-6-24)20-22-11-18(12-23-20)21(26)13-27-14-21/h2-3,10-12,15,26H,4-9,13-14H2,1H3
InChIKeyGGSVBFAMUSTMEB-UHFFFAOYSA-N
XLogP1.51
TPSA70.95 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.46
LogP ≤ 51.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[4-[1-(2,3-dihydro-1-benzofuran-6-yl)ethyl]piperazin-1-yl]pyrimidin-5-yl]oxetan-3-ol?
The IUPAC name of 3-[2-[4-[1-(2,3-dihydro-1-benzofuran-6-yl)ethyl]piperazin-1-yl]pyrimidin-5-yl]oxetan-3-ol (CID 130366453) is 3-[2-[4-[1-(2,3-dihydro-1-benzofuran-6-yl)ethyl]piperazin-1-yl]pyrimidin-5-yl]oxetan-3-ol.
What is the SMILES notation for 3-[2-[4-[1-(2,3-dihydro-1-benzofuran-6-yl)ethyl]piperazin-1-yl]pyrimidin-5-yl]oxetan-3-ol?
The canonical SMILES for 3-[2-[4-[1-(2,3-dihydro-1-benzofuran-6-yl)ethyl]piperazin-1-yl]pyrimidin-5-yl]oxetan-3-ol is CC(c1ccc2c(c1)OCC2)N1CCN(c2ncc(C3(O)COC3)cn2)CC1.
What is the InChIKey of 3-[2-[4-[1-(2,3-dihydro-1-benzofuran-6-yl)ethyl]piperazin-1-yl]pyrimidin-5-yl]oxetan-3-ol?
The InChIKey is GGSVBFAMUSTMEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N4O3/c1-15(17-3-2-16-4-9-28-19(16)10-17)24-5-7-25(8-6-24)20-22-11-18(12-23-20)21(26)13-27-14-21/h2-3,10-12,15,26H,4-9,13-14H2,1H3.
What are the key properties of 3-[2-[4-[1-(2,3-dihydro-1-benzofuran-6-yl)ethyl]piperazin-1-yl]pyrimidin-5-yl]oxetan-3-ol?
3-[2-[4-[1-(2,3-dihydro-1-benzofuran-6-yl)ethyl]piperazin-1-yl]pyrimidin-5-yl]oxetan-3-ol has a molecular weight of 382.46 g/mol, XLogP of 1.51, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[4-[1-(2,3-dihydro-1-benzofuran-6-yl)ethyl]piperazin-1-yl]pyrimidin-5-yl]oxetan-3-ol is sourced from PubChem (CID 130366453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).