(8-benzyl-8-azabicyclo[3.2.1]octan-3-yl)-imidazo[1,2-a]pyrimidin-3-ylmethanone

C21H22N4O — CID 171945515

IUPAC(8-benzyl-8-azabicyclo[3.2.1]octan-3-yl)-imidazo[1,2-a]pyrimidin-3-ylmethanone
SMILESO=C(c1cnc2ncccn12)C1CC2CCC(C1)N2Cc1ccccc1
InChIInChI=1S/C21H22N4O/c26-20(19-13-23-21-22-9-4-10-24(19)21)16-11-17-7-8-18(12-16)25(17)14-15-5-2-1-3-6-15/h1-6,9-10,13,16-18H,7-8,11-12,14H2
InChIKeyQSOXPKHLMJRJKL-UHFFFAOYSA-N
MW346.43 g/mol
LogP3.36
Rot. Bonds4

About (8-benzyl-8-azabicyclo[3.2.1]octan-3-yl)-imidazo[1,2-a]pyrimidin-3-ylmethanone

(8-benzyl-8-azabicyclo[3.2.1]octan-3-yl)-imidazo[1,2-a]pyrimidin-3-ylmethanone (PubChem CID 171945515) has the molecular formula C21H22N4O and a molecular weight of 346.43 g/mol. Its IUPAC name is (8-benzyl-8-azabicyclo[3.2.1]octan-3-yl)-imidazo[1,2-a]pyrimidin-3-ylmethanone.

Molecular Properties

Compound Name(8-benzyl-8-azabicyclo[3.2.1]octan-3-yl)-imidazo[1,2-a]pyrimidin-3-ylmethanone
PubChem CID171945515
Molecular FormulaC21H22N4O
Molecular Weight346.43 g/mol
Exact Mass346.18
IUPAC Name(8-benzyl-8-azabicyclo[3.2.1]octan-3-yl)-imidazo[1,2-a]pyrimidin-3-ylmethanone
SMILESO=C(c1cnc2ncccn12)C1CC2CCC(C1)N2Cc1ccccc1
InChIInChI=1S/C21H22N4O/c26-20(19-13-23-21-22-9-4-10-24(19)21)16-11-17-7-8-18(12-16)25(17)14-15-5-2-1-3-6-15/h1-6,9-10,13,16-18H,7-8,11-12,14H2
InChIKeyQSOXPKHLMJRJKL-UHFFFAOYSA-N
XLogP3.36
TPSA50.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.43
LogP ≤ 53.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (8-benzyl-8-azabicyclo[3.2.1]octan-3-yl)-imidazo[1,2-a]pyrimidin-3-ylmethanone?
The IUPAC name of (8-benzyl-8-azabicyclo[3.2.1]octan-3-yl)-imidazo[1,2-a]pyrimidin-3-ylmethanone (CID 171945515) is (8-benzyl-8-azabicyclo[3.2.1]octan-3-yl)-imidazo[1,2-a]pyrimidin-3-ylmethanone.
What is the SMILES notation for (8-benzyl-8-azabicyclo[3.2.1]octan-3-yl)-imidazo[1,2-a]pyrimidin-3-ylmethanone?
The canonical SMILES for (8-benzyl-8-azabicyclo[3.2.1]octan-3-yl)-imidazo[1,2-a]pyrimidin-3-ylmethanone is O=C(c1cnc2ncccn12)C1CC2CCC(C1)N2Cc1ccccc1.
What is the InChIKey of (8-benzyl-8-azabicyclo[3.2.1]octan-3-yl)-imidazo[1,2-a]pyrimidin-3-ylmethanone?
The InChIKey is QSOXPKHLMJRJKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4O/c26-20(19-13-23-21-22-9-4-10-24(19)21)16-11-17-7-8-18(12-16)25(17)14-15-5-2-1-3-6-15/h1-6,9-10,13,16-18H,7-8,11-12,14H2.
What are the key properties of (8-benzyl-8-azabicyclo[3.2.1]octan-3-yl)-imidazo[1,2-a]pyrimidin-3-ylmethanone?
(8-benzyl-8-azabicyclo[3.2.1]octan-3-yl)-imidazo[1,2-a]pyrimidin-3-ylmethanone has a molecular weight of 346.43 g/mol, XLogP of 3.36, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (8-benzyl-8-azabicyclo[3.2.1]octan-3-yl)-imidazo[1,2-a]pyrimidin-3-ylmethanone is sourced from PubChem (CID 171945515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).