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

C24H28ClN5O2 — CID 146462943

IUPACtert-butyl 3-[[2-(4-chlorophenyl)imidazo[1,2-a]pyrimidin-3-yl]methyl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
SMILESCC(C)(C)OC(=O)N1C2CCC1CN(Cc1c(-c3ccc(Cl)cc3)nc3ncccn13)C2
InChIInChI=1S/C24H28ClN5O2/c1-24(2,3)32-23(31)30-18-9-10-19(30)14-28(13-18)15-20-21(16-5-7-17(25)8-6-16)27-22-26-11-4-12-29(20)22/h4-8,11-12,18-19H,9-10,13-15H2,1-3H3
InChIKeyHIXAUKLVHCOQTN-UHFFFAOYSA-N
MW453.97 g/mol
LogP4.63
Rot. Bonds3

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

tert-butyl 3-[[2-(4-chlorophenyl)imidazo[1,2-a]pyrimidin-3-yl]methyl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate (PubChem CID 146462943) has the molecular formula C24H28ClN5O2 and a molecular weight of 453.97 g/mol. Its IUPAC name is tert-butyl 3-[[2-(4-chlorophenyl)imidazo[1,2-a]pyrimidin-3-yl]methyl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[[2-(4-chlorophenyl)imidazo[1,2-a]pyrimidin-3-yl]methyl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
PubChem CID146462943
Molecular FormulaC24H28ClN5O2
Molecular Weight453.97 g/mol
Exact Mass453.19
IUPAC Nametert-butyl 3-[[2-(4-chlorophenyl)imidazo[1,2-a]pyrimidin-3-yl]methyl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
SMILESCC(C)(C)OC(=O)N1C2CCC1CN(Cc1c(-c3ccc(Cl)cc3)nc3ncccn13)C2
InChIInChI=1S/C24H28ClN5O2/c1-24(2,3)32-23(31)30-18-9-10-19(30)14-28(13-18)15-20-21(16-5-7-17(25)8-6-16)27-22-26-11-4-12-29(20)22/h4-8,11-12,18-19H,9-10,13-15H2,1-3H3
InChIKeyHIXAUKLVHCOQTN-UHFFFAOYSA-N
XLogP4.63
TPSA62.97 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.97
LogP ≤ 54.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[[2-(4-chlorophenyl)imidazo[1,2-a]pyrimidin-3-yl]methyl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate?
The IUPAC name of tert-butyl 3-[[2-(4-chlorophenyl)imidazo[1,2-a]pyrimidin-3-yl]methyl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate (CID 146462943) is tert-butyl 3-[[2-(4-chlorophenyl)imidazo[1,2-a]pyrimidin-3-yl]methyl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate.
What is the SMILES notation for tert-butyl 3-[[2-(4-chlorophenyl)imidazo[1,2-a]pyrimidin-3-yl]methyl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate?
The canonical SMILES for tert-butyl 3-[[2-(4-chlorophenyl)imidazo[1,2-a]pyrimidin-3-yl]methyl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate is CC(C)(C)OC(=O)N1C2CCC1CN(Cc1c(-c3ccc(Cl)cc3)nc3ncccn13)C2.
What is the InChIKey of tert-butyl 3-[[2-(4-chlorophenyl)imidazo[1,2-a]pyrimidin-3-yl]methyl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate?
The InChIKey is HIXAUKLVHCOQTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28ClN5O2/c1-24(2,3)32-23(31)30-18-9-10-19(30)14-28(13-18)15-20-21(16-5-7-17(25)8-6-16)27-22-26-11-4-12-29(20)22/h4-8,11-12,18-19H,9-10,13-15H2,1-3H3.
What are the key properties of tert-butyl 3-[[2-(4-chlorophenyl)imidazo[1,2-a]pyrimidin-3-yl]methyl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate?
tert-butyl 3-[[2-(4-chlorophenyl)imidazo[1,2-a]pyrimidin-3-yl]methyl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate has a molecular weight of 453.97 g/mol, XLogP of 4.63, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[[2-(4-chlorophenyl)imidazo[1,2-a]pyrimidin-3-yl]methyl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate is sourced from PubChem (CID 146462943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).