tert-butyl 3-[[2-(4-chlorophenyl)imidazo[1,2-a]pyrimidin-3-yl]methyl]-6-oxa-3,8-diazabicyclo[3.2.1]octane-8-carboxylate

C23H26ClN5O3 — CID 166948564

IUPACtert-butyl 3-[[2-(4-chlorophenyl)imidazo[1,2-a]pyrimidin-3-yl]methyl]-6-oxa-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
SMILESCC(C)(C)OC(=O)N1C2COC1CN(Cc1c(-c3ccc(Cl)cc3)nc3ncccn13)C2
InChIInChI=1S/C23H26ClN5O3/c1-23(2,3)32-22(30)29-17-11-27(13-19(29)31-14-17)12-18-20(15-5-7-16(24)8-6-15)26-21-25-9-4-10-28(18)21/h4-10,17,19H,11-14H2,1-3H3
InChIKeyIKLQCFHOQPELHK-UHFFFAOYSA-N
MW455.95 g/mol
LogP3.83
Rot. Bonds3

About tert-butyl 3-[[2-(4-chlorophenyl)imidazo[1,2-a]pyrimidin-3-yl]methyl]-6-oxa-3,8-diazabicyclo[3.2.1]octane-8-carboxylate

tert-butyl 3-[[2-(4-chlorophenyl)imidazo[1,2-a]pyrimidin-3-yl]methyl]-6-oxa-3,8-diazabicyclo[3.2.1]octane-8-carboxylate (PubChem CID 166948564) has the molecular formula C23H26ClN5O3 and a molecular weight of 455.95 g/mol. Its IUPAC name is tert-butyl 3-[[2-(4-chlorophenyl)imidazo[1,2-a]pyrimidin-3-yl]methyl]-6-oxa-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]-6-oxa-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
PubChem CID166948564
Molecular FormulaC23H26ClN5O3
Molecular Weight455.95 g/mol
Exact Mass455.17
IUPAC Nametert-butyl 3-[[2-(4-chlorophenyl)imidazo[1,2-a]pyrimidin-3-yl]methyl]-6-oxa-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
SMILESCC(C)(C)OC(=O)N1C2COC1CN(Cc1c(-c3ccc(Cl)cc3)nc3ncccn13)C2
InChIInChI=1S/C23H26ClN5O3/c1-23(2,3)32-22(30)29-17-11-27(13-19(29)31-14-17)12-18-20(15-5-7-16(24)8-6-15)26-21-25-9-4-10-28(18)21/h4-10,17,19H,11-14H2,1-3H3
InChIKeyIKLQCFHOQPELHK-UHFFFAOYSA-N
XLogP3.83
TPSA72.20 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.95
LogP ≤ 53.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze tert-butyl 3-[[2-(4-chlorophenyl)imidazo[1,2-a]pyrimidin-3-yl]methyl]-6-oxa-3,8-diazabicyclo[3.2.1]octane-8-carboxylate with MolForge

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Related Compounds

1-[3-[[2-(4-chlorophenyl)imidazo[1,2-a]pyrimidin-3-yl]methyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-2-[2-chloro-5-(trifluoromethyl)phenyl]ethanone
CID 158299074
9-(3-chloro-6-methoxypyridine-2-carbonyl)-3-[[2-(4-propan-2-ylphenyl)imidazo[1,2-a]pyrimidin-3-yl]methyl]-3,9-diazabicyclo[3.3.1]nonan-7-one
CID 168863944
7-oxo-3-[[2-(4-propan-2-ylphenyl)imidazo[1,2-a]pyrimidin-3-yl]methyl]-3,9-diazabicyclo[3.3.1]nonane-9-carbaldehyde
CID 175882035
2-[2-(4-chlorophenyl)imidazo[1,2-a]pyrimidin-3-yl]ethanamine
CID 95475392
tert-butyl 5-[[2-(4-chlorophenyl)imidazo[1,2-a]pyridin-3-yl]methyl]-2,5-diazabicyclo[2.2.2]octane-2-carboxylate
CID 134203440
N-(2-chloro-6-methylphenyl)-7-[[2-(4-chlorophenyl)imidazo[1,2-a]pyridin-3-yl]methyl]-3-oxa-7,9-diazabicyclo[3.3.1]nonane-9-carboxamide
CID 147562559
3-[[5-[(3-chloro-6-methoxy-2-pyridinyl)methyl]-2,5-diazabicyclo[2.2.2]octan-2-yl]methyl]-2-(4-chlorophenyl)imidazo[1,2-a]pyrimidine
CID 166948577
3-[[2-(4-chlorophenyl)imidazo[1,2-a]pyridin-3-yl]methyl]-N-cyclohexyl-3,8-diazabicyclo[3.2.1]octane-8-carboxamide
CID 134203756
3-[[2-(4-chlorophenyl)imidazo[1,2-a]pyridin-3-yl]methyl]-7-oxo-N,N-di(propan-2-yl)-3,9-diazabicyclo[3.3.1]nonane-9-carboxamide
CID 168863968
2-phenyl-3-(piperidin-1-ylmethyl)imidazo[1,2-a]pyrimidine
CID 122183039
2-[2-(4-methylphenyl)imidazo[1,2-a]pyrimidin-3-yl]acetic acid
CID 82304788
(3R)-1-[[2-(1,3-benzodioxol-5-yl)imidazo[1,2-a]pyrimidin-3-yl]methyl]piperidine-3-carboxylic acid
CID 40638692

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[[2-(4-chlorophenyl)imidazo[1,2-a]pyrimidin-3-yl]methyl]-6-oxa-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]-6-oxa-3,8-diazabicyclo[3.2.1]octane-8-carboxylate (CID 166948564) is tert-butyl 3-[[2-(4-chlorophenyl)imidazo[1,2-a]pyrimidin-3-yl]methyl]-6-oxa-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]-6-oxa-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]-6-oxa-3,8-diazabicyclo[3.2.1]octane-8-carboxylate is CC(C)(C)OC(=O)N1C2COC1CN(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]-6-oxa-3,8-diazabicyclo[3.2.1]octane-8-carboxylate?
The InChIKey is IKLQCFHOQPELHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26ClN5O3/c1-23(2,3)32-22(30)29-17-11-27(13-19(29)31-14-17)12-18-20(15-5-7-16(24)8-6-15)26-21-25-9-4-10-28(18)21/h4-10,17,19H,11-14H2,1-3H3.
What are the key properties of tert-butyl 3-[[2-(4-chlorophenyl)imidazo[1,2-a]pyrimidin-3-yl]methyl]-6-oxa-3,8-diazabicyclo[3.2.1]octane-8-carboxylate?
tert-butyl 3-[[2-(4-chlorophenyl)imidazo[1,2-a]pyrimidin-3-yl]methyl]-6-oxa-3,8-diazabicyclo[3.2.1]octane-8-carboxylate has a molecular weight of 455.95 g/mol, XLogP of 3.83, 3 rotatable bonds, 0 hydrogen bond donors, and 7 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]-6-oxa-3,8-diazabicyclo[3.2.1]octane-8-carboxylate is sourced from PubChem (CID 166948564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).