2-(1-methyl-2-oxabicyclo[2.1.1]hexan-4-yl)-7-oxo-8H-imidazo[1,2-a]pyrimidine-6-carboxylic acid

C13H13N3O4 — CID 167142649

IUPAC2-(1-methyl-2-oxabicyclo[2.1.1]hexan-4-yl)-7-oxo-8H-imidazo[1,2-a]pyrimidine-6-carboxylic acid
SMILESCC12CC(c3cn4cc(C(=O)O)c(=O)[nH]c4n3)(CO1)C2
InChIInChI=1S/C13H13N3O4/c1-12-4-13(5-12,6-20-12)8-3-16-2-7(10(18)19)9(17)15-11(16)14-8/h2-3H,4-6H2,1H3,(H,18,19)(H,14,15,17)
InChIKeyJDUSNDKPEFNPPB-UHFFFAOYSA-N
MW275.26 g/mol
LogP0.54
Rot. Bonds2

About 2-(1-methyl-2-oxabicyclo[2.1.1]hexan-4-yl)-7-oxo-8H-imidazo[1,2-a]pyrimidine-6-carboxylic acid

2-(1-methyl-2-oxabicyclo[2.1.1]hexan-4-yl)-7-oxo-8H-imidazo[1,2-a]pyrimidine-6-carboxylic acid (PubChem CID 167142649) has the molecular formula C13H13N3O4 and a molecular weight of 275.26 g/mol. Its IUPAC name is 2-(1-methyl-2-oxabicyclo[2.1.1]hexan-4-yl)-7-oxo-8H-imidazo[1,2-a]pyrimidine-6-carboxylic acid.

Molecular Properties

Compound Name2-(1-methyl-2-oxabicyclo[2.1.1]hexan-4-yl)-7-oxo-8H-imidazo[1,2-a]pyrimidine-6-carboxylic acid
PubChem CID167142649
Molecular FormulaC13H13N3O4
Molecular Weight275.26 g/mol
Exact Mass275.09
IUPAC Name2-(1-methyl-2-oxabicyclo[2.1.1]hexan-4-yl)-7-oxo-8H-imidazo[1,2-a]pyrimidine-6-carboxylic acid
SMILESCC12CC(c3cn4cc(C(=O)O)c(=O)[nH]c4n3)(CO1)C2
InChIInChI=1S/C13H13N3O4/c1-12-4-13(5-12,6-20-12)8-3-16-2-7(10(18)19)9(17)15-11(16)14-8/h2-3H,4-6H2,1H3,(H,18,19)(H,14,15,17)
InChIKeyJDUSNDKPEFNPPB-UHFFFAOYSA-N
XLogP0.54
TPSA96.69 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.26
LogP ≤ 50.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(1-methyl-2-oxabicyclo[2.1.1]hexan-4-yl)-7-oxo-8H-imidazo[1,2-a]pyrimidine-6-carboxylic acid?
The IUPAC name of 2-(1-methyl-2-oxabicyclo[2.1.1]hexan-4-yl)-7-oxo-8H-imidazo[1,2-a]pyrimidine-6-carboxylic acid (CID 167142649) is 2-(1-methyl-2-oxabicyclo[2.1.1]hexan-4-yl)-7-oxo-8H-imidazo[1,2-a]pyrimidine-6-carboxylic acid.
What is the SMILES notation for 2-(1-methyl-2-oxabicyclo[2.1.1]hexan-4-yl)-7-oxo-8H-imidazo[1,2-a]pyrimidine-6-carboxylic acid?
The canonical SMILES for 2-(1-methyl-2-oxabicyclo[2.1.1]hexan-4-yl)-7-oxo-8H-imidazo[1,2-a]pyrimidine-6-carboxylic acid is CC12CC(c3cn4cc(C(=O)O)c(=O)[nH]c4n3)(CO1)C2.
What is the InChIKey of 2-(1-methyl-2-oxabicyclo[2.1.1]hexan-4-yl)-7-oxo-8H-imidazo[1,2-a]pyrimidine-6-carboxylic acid?
The InChIKey is JDUSNDKPEFNPPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N3O4/c1-12-4-13(5-12,6-20-12)8-3-16-2-7(10(18)19)9(17)15-11(16)14-8/h2-3H,4-6H2,1H3,(H,18,19)(H,14,15,17).
What are the key properties of 2-(1-methyl-2-oxabicyclo[2.1.1]hexan-4-yl)-7-oxo-8H-imidazo[1,2-a]pyrimidine-6-carboxylic acid?
2-(1-methyl-2-oxabicyclo[2.1.1]hexan-4-yl)-7-oxo-8H-imidazo[1,2-a]pyrimidine-6-carboxylic acid has a molecular weight of 275.26 g/mol, XLogP of 0.54, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-methyl-2-oxabicyclo[2.1.1]hexan-4-yl)-7-oxo-8H-imidazo[1,2-a]pyrimidine-6-carboxylic acid is sourced from PubChem (CID 167142649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).