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

C17H19N3O4 — CID 155436898

IUPAC7-cyclobutyloxy-2-(1-methyl-2-oxabicyclo[2.1.1]hexan-4-yl)imidazo[1,2-a]pyrimidine-6-carboxylic acid
SMILESCC12CC(c3cn4cc(C(=O)O)c(OC5CCC5)nc4n3)(CO1)C2
InChIInChI=1S/C17H19N3O4/c1-16-7-17(8-16,9-23-16)12-6-20-5-11(14(21)22)13(19-15(20)18-12)24-10-3-2-4-10/h5-6,10H,2-4,7-9H2,1H3,(H,21,22)
InChIKeyPPJXBIPAIRNVGW-UHFFFAOYSA-N
MW329.36 g/mol
LogP2.18
Rot. Bonds4

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

7-cyclobutyloxy-2-(1-methyl-2-oxabicyclo[2.1.1]hexan-4-yl)imidazo[1,2-a]pyrimidine-6-carboxylic acid (PubChem CID 155436898) has the molecular formula C17H19N3O4 and a molecular weight of 329.36 g/mol. Its IUPAC name is 7-cyclobutyloxy-2-(1-methyl-2-oxabicyclo[2.1.1]hexan-4-yl)imidazo[1,2-a]pyrimidine-6-carboxylic acid.

Molecular Properties

Compound Name7-cyclobutyloxy-2-(1-methyl-2-oxabicyclo[2.1.1]hexan-4-yl)imidazo[1,2-a]pyrimidine-6-carboxylic acid
PubChem CID155436898
Molecular FormulaC17H19N3O4
Molecular Weight329.36 g/mol
Exact Mass329.14
IUPAC Name7-cyclobutyloxy-2-(1-methyl-2-oxabicyclo[2.1.1]hexan-4-yl)imidazo[1,2-a]pyrimidine-6-carboxylic acid
SMILESCC12CC(c3cn4cc(C(=O)O)c(OC5CCC5)nc4n3)(CO1)C2
InChIInChI=1S/C17H19N3O4/c1-16-7-17(8-16,9-23-16)12-6-20-5-11(14(21)22)13(19-15(20)18-12)24-10-3-2-4-10/h5-6,10H,2-4,7-9H2,1H3,(H,21,22)
InChIKeyPPJXBIPAIRNVGW-UHFFFAOYSA-N
XLogP2.18
TPSA85.95 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.36
LogP ≤ 52.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 7-cyclobutyloxy-2-(1-methyl-2-oxabicyclo[2.1.1]hexan-4-yl)imidazo[1,2-a]pyrimidine-6-carboxylic acid?
The IUPAC name of 7-cyclobutyloxy-2-(1-methyl-2-oxabicyclo[2.1.1]hexan-4-yl)imidazo[1,2-a]pyrimidine-6-carboxylic acid (CID 155436898) is 7-cyclobutyloxy-2-(1-methyl-2-oxabicyclo[2.1.1]hexan-4-yl)imidazo[1,2-a]pyrimidine-6-carboxylic acid.
What is the SMILES notation for 7-cyclobutyloxy-2-(1-methyl-2-oxabicyclo[2.1.1]hexan-4-yl)imidazo[1,2-a]pyrimidine-6-carboxylic acid?
The canonical SMILES for 7-cyclobutyloxy-2-(1-methyl-2-oxabicyclo[2.1.1]hexan-4-yl)imidazo[1,2-a]pyrimidine-6-carboxylic acid is CC12CC(c3cn4cc(C(=O)O)c(OC5CCC5)nc4n3)(CO1)C2.
What is the InChIKey of 7-cyclobutyloxy-2-(1-methyl-2-oxabicyclo[2.1.1]hexan-4-yl)imidazo[1,2-a]pyrimidine-6-carboxylic acid?
The InChIKey is PPJXBIPAIRNVGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N3O4/c1-16-7-17(8-16,9-23-16)12-6-20-5-11(14(21)22)13(19-15(20)18-12)24-10-3-2-4-10/h5-6,10H,2-4,7-9H2,1H3,(H,21,22).
What are the key properties of 7-cyclobutyloxy-2-(1-methyl-2-oxabicyclo[2.1.1]hexan-4-yl)imidazo[1,2-a]pyrimidine-6-carboxylic acid?
7-cyclobutyloxy-2-(1-methyl-2-oxabicyclo[2.1.1]hexan-4-yl)imidazo[1,2-a]pyrimidine-6-carboxylic acid has a molecular weight of 329.36 g/mol, XLogP of 2.18, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-cyclobutyloxy-2-(1-methyl-2-oxabicyclo[2.1.1]hexan-4-yl)imidazo[1,2-a]pyrimidine-6-carboxylic acid is sourced from PubChem (CID 155436898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).