3-[[2-(4-chlorophenyl)imidazo[1,2-a]pyrimidin-3-yl]methyl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylic acid

C20H20ClN5O2 — CID 146463144

IUPAC3-[[2-(4-chlorophenyl)imidazo[1,2-a]pyrimidin-3-yl]methyl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylic acid
SMILESO=C(O)N1C2CCC1CN(Cc1c(-c3ccc(Cl)cc3)nc3ncccn13)C2
InChIInChI=1S/C20H20ClN5O2/c21-14-4-2-13(3-5-14)18-17(25-9-1-8-22-19(25)23-18)12-24-10-15-6-7-16(11-24)26(15)20(27)28/h1-5,8-9,15-16H,6-7,10-12H2,(H,27,28)
InChIKeyCZLOMDMULCWFSR-UHFFFAOYSA-N
MW397.87 g/mol
LogP3.38
Rot. Bonds3

About 3-[[2-(4-chlorophenyl)imidazo[1,2-a]pyrimidin-3-yl]methyl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylic acid

3-[[2-(4-chlorophenyl)imidazo[1,2-a]pyrimidin-3-yl]methyl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylic acid (PubChem CID 146463144) has the molecular formula C20H20ClN5O2 and a molecular weight of 397.87 g/mol. Its IUPAC name is 3-[[2-(4-chlorophenyl)imidazo[1,2-a]pyrimidin-3-yl]methyl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylic acid.

Molecular Properties

Compound Name3-[[2-(4-chlorophenyl)imidazo[1,2-a]pyrimidin-3-yl]methyl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylic acid
PubChem CID146463144
Molecular FormulaC20H20ClN5O2
Molecular Weight397.87 g/mol
Exact Mass397.13
IUPAC Name3-[[2-(4-chlorophenyl)imidazo[1,2-a]pyrimidin-3-yl]methyl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylic acid
SMILESO=C(O)N1C2CCC1CN(Cc1c(-c3ccc(Cl)cc3)nc3ncccn13)C2
InChIInChI=1S/C20H20ClN5O2/c21-14-4-2-13(3-5-14)18-17(25-9-1-8-22-19(25)23-18)12-24-10-15-6-7-16(11-24)26(15)20(27)28/h1-5,8-9,15-16H,6-7,10-12H2,(H,27,28)
InChIKeyCZLOMDMULCWFSR-UHFFFAOYSA-N
XLogP3.38
TPSA73.97 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.87
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[[2-(4-chlorophenyl)imidazo[1,2-a]pyrimidin-3-yl]methyl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylic acid?
The IUPAC name of 3-[[2-(4-chlorophenyl)imidazo[1,2-a]pyrimidin-3-yl]methyl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylic acid (CID 146463144) is 3-[[2-(4-chlorophenyl)imidazo[1,2-a]pyrimidin-3-yl]methyl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylic acid.
What is the SMILES notation for 3-[[2-(4-chlorophenyl)imidazo[1,2-a]pyrimidin-3-yl]methyl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylic acid?
The canonical SMILES for 3-[[2-(4-chlorophenyl)imidazo[1,2-a]pyrimidin-3-yl]methyl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylic acid is O=C(O)N1C2CCC1CN(Cc1c(-c3ccc(Cl)cc3)nc3ncccn13)C2.
What is the InChIKey of 3-[[2-(4-chlorophenyl)imidazo[1,2-a]pyrimidin-3-yl]methyl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylic acid?
The InChIKey is CZLOMDMULCWFSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20ClN5O2/c21-14-4-2-13(3-5-14)18-17(25-9-1-8-22-19(25)23-18)12-24-10-15-6-7-16(11-24)26(15)20(27)28/h1-5,8-9,15-16H,6-7,10-12H2,(H,27,28).
What are the key properties of 3-[[2-(4-chlorophenyl)imidazo[1,2-a]pyrimidin-3-yl]methyl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylic acid?
3-[[2-(4-chlorophenyl)imidazo[1,2-a]pyrimidin-3-yl]methyl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylic acid has a molecular weight of 397.87 g/mol, XLogP of 3.38, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-(4-chlorophenyl)imidazo[1,2-a]pyrimidin-3-yl]methyl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylic acid is sourced from PubChem (CID 146463144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).