4-[3-(1,3-benzodioxol-5-ylamino)imidazo[1,2-a]pyrimidin-2-yl]phenol

C19H14N4O3 — CID 3244871

IUPAC4-[3-(1,3-benzodioxol-5-ylamino)imidazo[1,2-a]pyrimidin-2-yl]phenol
SMILESOc1ccc(-c2nc3ncccn3c2Nc2ccc3c(c2)OCO3)cc1
InChIInChI=1S/C19H14N4O3/c24-14-5-2-12(3-6-14)17-18(23-9-1-8-20-19(23)22-17)21-13-4-7-15-16(10-13)26-11-25-15/h1-10,21,24H,11H2
InChIKeyQDMGBQHMNDMPRQ-UHFFFAOYSA-N
MW346.35 g/mol
LogP3.57
Rot. Bonds3

About 4-[3-(1,3-benzodioxol-5-ylamino)imidazo[1,2-a]pyrimidin-2-yl]phenol

4-[3-(1,3-benzodioxol-5-ylamino)imidazo[1,2-a]pyrimidin-2-yl]phenol (PubChem CID 3244871) has the molecular formula C19H14N4O3 and a molecular weight of 346.35 g/mol. Its IUPAC name is 4-[3-(1,3-benzodioxol-5-ylamino)imidazo[1,2-a]pyrimidin-2-yl]phenol.

Molecular Properties

Compound Name4-[3-(1,3-benzodioxol-5-ylamino)imidazo[1,2-a]pyrimidin-2-yl]phenol
PubChem CID3244871
Molecular FormulaC19H14N4O3
Molecular Weight346.35 g/mol
Exact Mass346.11
IUPAC Name4-[3-(1,3-benzodioxol-5-ylamino)imidazo[1,2-a]pyrimidin-2-yl]phenol
SMILESOc1ccc(-c2nc3ncccn3c2Nc2ccc3c(c2)OCO3)cc1
InChIInChI=1S/C19H14N4O3/c24-14-5-2-12(3-6-14)17-18(23-9-1-8-20-19(23)22-17)21-13-4-7-15-16(10-13)26-11-25-15/h1-10,21,24H,11H2
InChIKeyQDMGBQHMNDMPRQ-UHFFFAOYSA-N
XLogP3.57
TPSA80.91 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.35
LogP ≤ 53.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[3-(1,3-benzodioxol-5-ylamino)imidazo[1,2-a]pyrimidin-2-yl]phenol?
The IUPAC name of 4-[3-(1,3-benzodioxol-5-ylamino)imidazo[1,2-a]pyrimidin-2-yl]phenol (CID 3244871) is 4-[3-(1,3-benzodioxol-5-ylamino)imidazo[1,2-a]pyrimidin-2-yl]phenol.
What is the SMILES notation for 4-[3-(1,3-benzodioxol-5-ylamino)imidazo[1,2-a]pyrimidin-2-yl]phenol?
The canonical SMILES for 4-[3-(1,3-benzodioxol-5-ylamino)imidazo[1,2-a]pyrimidin-2-yl]phenol is Oc1ccc(-c2nc3ncccn3c2Nc2ccc3c(c2)OCO3)cc1.
What is the InChIKey of 4-[3-(1,3-benzodioxol-5-ylamino)imidazo[1,2-a]pyrimidin-2-yl]phenol?
The InChIKey is QDMGBQHMNDMPRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14N4O3/c24-14-5-2-12(3-6-14)17-18(23-9-1-8-20-19(23)22-17)21-13-4-7-15-16(10-13)26-11-25-15/h1-10,21,24H,11H2.
What are the key properties of 4-[3-(1,3-benzodioxol-5-ylamino)imidazo[1,2-a]pyrimidin-2-yl]phenol?
4-[3-(1,3-benzodioxol-5-ylamino)imidazo[1,2-a]pyrimidin-2-yl]phenol has a molecular weight of 346.35 g/mol, XLogP of 3.57, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(1,3-benzodioxol-5-ylamino)imidazo[1,2-a]pyrimidin-2-yl]phenol is sourced from PubChem (CID 3244871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).