4-[3-(2,3-dihydro-1,4-benzodioxin-6-ylamino)imidazo[1,2-a]pyrimidin-2-yl]benzene-1,2-diol

C20H16N4O4 — CID 102594430

IUPAC4-[3-(2,3-dihydro-1,4-benzodioxin-6-ylamino)imidazo[1,2-a]pyrimidin-2-yl]benzene-1,2-diol
SMILESOc1ccc(-c2nc3ncccn3c2Nc2ccc3c(c2)OCCO3)cc1O
InChIInChI=1S/C20H16N4O4/c25-14-4-2-12(10-15(14)26)18-19(24-7-1-6-21-20(24)23-18)22-13-3-5-16-17(11-13)28-9-8-27-16/h1-7,10-11,22,25-26H,8-9H2
InChIKeyDXMRKNLJCIMJRA-UHFFFAOYSA-N
MW376.37 g/mol
LogP3.32
Rot. Bonds3

About 4-[3-(2,3-dihydro-1,4-benzodioxin-6-ylamino)imidazo[1,2-a]pyrimidin-2-yl]benzene-1,2-diol

4-[3-(2,3-dihydro-1,4-benzodioxin-6-ylamino)imidazo[1,2-a]pyrimidin-2-yl]benzene-1,2-diol (PubChem CID 102594430) has the molecular formula C20H16N4O4 and a molecular weight of 376.37 g/mol. Its IUPAC name is 4-[3-(2,3-dihydro-1,4-benzodioxin-6-ylamino)imidazo[1,2-a]pyrimidin-2-yl]benzene-1,2-diol.

Molecular Properties

Compound Name4-[3-(2,3-dihydro-1,4-benzodioxin-6-ylamino)imidazo[1,2-a]pyrimidin-2-yl]benzene-1,2-diol
PubChem CID102594430
Molecular FormulaC20H16N4O4
Molecular Weight376.37 g/mol
Exact Mass376.12
IUPAC Name4-[3-(2,3-dihydro-1,4-benzodioxin-6-ylamino)imidazo[1,2-a]pyrimidin-2-yl]benzene-1,2-diol
SMILESOc1ccc(-c2nc3ncccn3c2Nc2ccc3c(c2)OCCO3)cc1O
InChIInChI=1S/C20H16N4O4/c25-14-4-2-12(10-15(14)26)18-19(24-7-1-6-21-20(24)23-18)22-13-3-5-16-17(11-13)28-9-8-27-16/h1-7,10-11,22,25-26H,8-9H2
InChIKeyDXMRKNLJCIMJRA-UHFFFAOYSA-N
XLogP3.32
TPSA101.14 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.37
LogP ≤ 53.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Related Compounds

4-[3-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)imidazo[1,2-a]pyrimidin-2-yl]-2-methoxyphenol
CID 58402606
2-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-pyridin-2-ylimidazo[1,2-a]pyridin-3-amine
CID 102447794
4-[3-(3-methylanilino)imidazo[1,2-a]pyrimidin-2-yl]phenol
CID 7338267
N-(3-chloro-4-methylphenyl)-2-(4-methylphenyl)imidazo[1,2-a]pyrimidin-3-amine
CID 7338792
N-(3,4-dimethoxyphenyl)-2-(4-morpholin-4-ylphenyl)imidazo[1,2-a]pyrimidin-3-amine
CID 15990367
N-(4-chlorophenyl)-2-(4-methylphenyl)imidazo[1,2-a]pyrimidin-3-amine
CID 7338215
1-(1,3-benzodioxol-5-yl)-3-[3-(3-methylimidazo[1,2-a]pyrimidin-2-yl)phenyl]urea
CID 121033205
4-[3-(1,3-benzodioxol-5-ylamino)imidazo[1,2-a]pyrazin-2-yl]phenol
CID 135482448
2-(1H-indazol-5-yl)-N-phenylimidazo[1,2-a]pyrimidin-3-amine
CID 68721203
2-(4-chlorophenyl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-5,7-dimethylimidazo[1,2-a]pyrimidin-3-amine
CID 15990318
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide
CID 19583672
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-7-methyl-2-thiophen-3-ylimidazo[1,2-a]pyridin-3-amine
CID 4059941

Frequently Asked Questions

What is the IUPAC name of 4-[3-(2,3-dihydro-1,4-benzodioxin-6-ylamino)imidazo[1,2-a]pyrimidin-2-yl]benzene-1,2-diol?
The IUPAC name of 4-[3-(2,3-dihydro-1,4-benzodioxin-6-ylamino)imidazo[1,2-a]pyrimidin-2-yl]benzene-1,2-diol (CID 102594430) is 4-[3-(2,3-dihydro-1,4-benzodioxin-6-ylamino)imidazo[1,2-a]pyrimidin-2-yl]benzene-1,2-diol.
What is the SMILES notation for 4-[3-(2,3-dihydro-1,4-benzodioxin-6-ylamino)imidazo[1,2-a]pyrimidin-2-yl]benzene-1,2-diol?
The canonical SMILES for 4-[3-(2,3-dihydro-1,4-benzodioxin-6-ylamino)imidazo[1,2-a]pyrimidin-2-yl]benzene-1,2-diol is Oc1ccc(-c2nc3ncccn3c2Nc2ccc3c(c2)OCCO3)cc1O.
What is the InChIKey of 4-[3-(2,3-dihydro-1,4-benzodioxin-6-ylamino)imidazo[1,2-a]pyrimidin-2-yl]benzene-1,2-diol?
The InChIKey is DXMRKNLJCIMJRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16N4O4/c25-14-4-2-12(10-15(14)26)18-19(24-7-1-6-21-20(24)23-18)22-13-3-5-16-17(11-13)28-9-8-27-16/h1-7,10-11,22,25-26H,8-9H2.
What are the key properties of 4-[3-(2,3-dihydro-1,4-benzodioxin-6-ylamino)imidazo[1,2-a]pyrimidin-2-yl]benzene-1,2-diol?
4-[3-(2,3-dihydro-1,4-benzodioxin-6-ylamino)imidazo[1,2-a]pyrimidin-2-yl]benzene-1,2-diol has a molecular weight of 376.37 g/mol, XLogP of 3.32, 3 rotatable bonds, 3 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-ylamino)imidazo[1,2-a]pyrimidin-2-yl]benzene-1,2-diol is sourced from PubChem (CID 102594430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).