4-[3-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)imidazo[1,2-a]pyrimidin-2-yl]-2-methoxyphenol

C22H20N4O4 — CID 58402606

IUPAC4-[3-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)imidazo[1,2-a]pyrimidin-2-yl]-2-methoxyphenol
SMILESCOc1cc(-c2nc3ncccn3c2NCc2ccc3c(c2)OCCO3)ccc1O
InChIInChI=1S/C22H20N4O4/c1-28-18-12-15(4-5-16(18)27)20-21(26-8-2-7-23-22(26)25-20)24-13-14-3-6-17-19(11-14)30-10-9-29-17/h2-8,11-12,24,27H,9-10,13H2,1H3
InChIKeyCXZHAVRLMOCVFX-UHFFFAOYSA-N
MW404.43 g/mol
LogP3.49
Rot. Bonds5

About 4-[3-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)imidazo[1,2-a]pyrimidin-2-yl]-2-methoxyphenol

4-[3-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)imidazo[1,2-a]pyrimidin-2-yl]-2-methoxyphenol (PubChem CID 58402606) has the molecular formula C22H20N4O4 and a molecular weight of 404.43 g/mol. Its IUPAC name is 4-[3-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)imidazo[1,2-a]pyrimidin-2-yl]-2-methoxyphenol.

Molecular Properties

Compound Name4-[3-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)imidazo[1,2-a]pyrimidin-2-yl]-2-methoxyphenol
PubChem CID58402606
Molecular FormulaC22H20N4O4
Molecular Weight404.43 g/mol
Exact Mass404.15
IUPAC Name4-[3-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)imidazo[1,2-a]pyrimidin-2-yl]-2-methoxyphenol
SMILESCOc1cc(-c2nc3ncccn3c2NCc2ccc3c(c2)OCCO3)ccc1O
InChIInChI=1S/C22H20N4O4/c1-28-18-12-15(4-5-16(18)27)20-21(26-8-2-7-23-22(26)25-20)24-13-14-3-6-17-19(11-14)30-10-9-29-17/h2-8,11-12,24,27H,9-10,13H2,1H3
InChIKeyCXZHAVRLMOCVFX-UHFFFAOYSA-N
XLogP3.49
TPSA90.14 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.43
LogP ≤ 53.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-[3-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)imidazo[1,2-a]pyrimidin-2-yl]-2-methoxyphenol?
The IUPAC name of 4-[3-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)imidazo[1,2-a]pyrimidin-2-yl]-2-methoxyphenol (CID 58402606) is 4-[3-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)imidazo[1,2-a]pyrimidin-2-yl]-2-methoxyphenol.
What is the SMILES notation for 4-[3-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)imidazo[1,2-a]pyrimidin-2-yl]-2-methoxyphenol?
The canonical SMILES for 4-[3-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)imidazo[1,2-a]pyrimidin-2-yl]-2-methoxyphenol is COc1cc(-c2nc3ncccn3c2NCc2ccc3c(c2)OCCO3)ccc1O.
What is the InChIKey of 4-[3-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)imidazo[1,2-a]pyrimidin-2-yl]-2-methoxyphenol?
The InChIKey is CXZHAVRLMOCVFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N4O4/c1-28-18-12-15(4-5-16(18)27)20-21(26-8-2-7-23-22(26)25-20)24-13-14-3-6-17-19(11-14)30-10-9-29-17/h2-8,11-12,24,27H,9-10,13H2,1H3.
What are the key properties of 4-[3-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)imidazo[1,2-a]pyrimidin-2-yl]-2-methoxyphenol?
4-[3-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)imidazo[1,2-a]pyrimidin-2-yl]-2-methoxyphenol has a molecular weight of 404.43 g/mol, XLogP of 3.49, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)imidazo[1,2-a]pyrimidin-2-yl]-2-methoxyphenol is sourced from PubChem (CID 58402606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).