3-(3-methylphenoxy)carbonyl-1-(pyrimidin-5-ylmethyl)imidazo[1,2-a]pyridin-1-ium-2-olate

C20H16N4O3 — CID 162515062

IUPAC3-(3-methylphenoxy)carbonyl-1-(pyrimidin-5-ylmethyl)imidazo[1,2-a]pyridin-1-ium-2-olate
SMILESCc1cccc(OC(=O)c2c([O-])[n+](Cc3cncnc3)c3ccccn23)c1
InChIInChI=1S/C20H16N4O3/c1-14-5-4-6-16(9-14)27-20(26)18-19(25)24(12-15-10-21-13-22-11-15)17-7-2-3-8-23(17)18/h2-11,13H,12H2,1H3
InChIKeyFGBANGHALGBPQW-UHFFFAOYSA-N
MW360.37 g/mol
LogP1.67
Rot. Bonds4

About 3-(3-methylphenoxy)carbonyl-1-(pyrimidin-5-ylmethyl)imidazo[1,2-a]pyridin-1-ium-2-olate

3-(3-methylphenoxy)carbonyl-1-(pyrimidin-5-ylmethyl)imidazo[1,2-a]pyridin-1-ium-2-olate (PubChem CID 162515062) has the molecular formula C20H16N4O3 and a molecular weight of 360.37 g/mol. Its IUPAC name is 3-(3-methylphenoxy)carbonyl-1-(pyrimidin-5-ylmethyl)imidazo[1,2-a]pyridin-1-ium-2-olate.

Molecular Properties

Compound Name3-(3-methylphenoxy)carbonyl-1-(pyrimidin-5-ylmethyl)imidazo[1,2-a]pyridin-1-ium-2-olate
PubChem CID162515062
Molecular FormulaC20H16N4O3
Molecular Weight360.37 g/mol
Exact Mass360.12
IUPAC Name3-(3-methylphenoxy)carbonyl-1-(pyrimidin-5-ylmethyl)imidazo[1,2-a]pyridin-1-ium-2-olate
SMILESCc1cccc(OC(=O)c2c([O-])[n+](Cc3cncnc3)c3ccccn23)c1
InChIInChI=1S/C20H16N4O3/c1-14-5-4-6-16(9-14)27-20(26)18-19(25)24(12-15-10-21-13-22-11-15)17-7-2-3-8-23(17)18/h2-11,13H,12H2,1H3
InChIKeyFGBANGHALGBPQW-UHFFFAOYSA-N
XLogP1.67
TPSA83.43 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.37
LogP ≤ 51.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(3-methylphenoxy)carbonyl-1-(pyrimidin-5-ylmethyl)imidazo[1,2-a]pyridin-1-ium-2-olate?
The IUPAC name of 3-(3-methylphenoxy)carbonyl-1-(pyrimidin-5-ylmethyl)imidazo[1,2-a]pyridin-1-ium-2-olate (CID 162515062) is 3-(3-methylphenoxy)carbonyl-1-(pyrimidin-5-ylmethyl)imidazo[1,2-a]pyridin-1-ium-2-olate.
What is the SMILES notation for 3-(3-methylphenoxy)carbonyl-1-(pyrimidin-5-ylmethyl)imidazo[1,2-a]pyridin-1-ium-2-olate?
The canonical SMILES for 3-(3-methylphenoxy)carbonyl-1-(pyrimidin-5-ylmethyl)imidazo[1,2-a]pyridin-1-ium-2-olate is Cc1cccc(OC(=O)c2c([O-])[n+](Cc3cncnc3)c3ccccn23)c1.
What is the InChIKey of 3-(3-methylphenoxy)carbonyl-1-(pyrimidin-5-ylmethyl)imidazo[1,2-a]pyridin-1-ium-2-olate?
The InChIKey is FGBANGHALGBPQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16N4O3/c1-14-5-4-6-16(9-14)27-20(26)18-19(25)24(12-15-10-21-13-22-11-15)17-7-2-3-8-23(17)18/h2-11,13H,12H2,1H3.
What are the key properties of 3-(3-methylphenoxy)carbonyl-1-(pyrimidin-5-ylmethyl)imidazo[1,2-a]pyridin-1-ium-2-olate?
3-(3-methylphenoxy)carbonyl-1-(pyrimidin-5-ylmethyl)imidazo[1,2-a]pyridin-1-ium-2-olate has a molecular weight of 360.37 g/mol, XLogP of 1.67, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-methylphenoxy)carbonyl-1-(pyrimidin-5-ylmethyl)imidazo[1,2-a]pyridin-1-ium-2-olate is sourced from PubChem (CID 162515062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).