2-(4-chlorophenyl)-3-[1-(3,8-diazabicyclo[3.2.1]octan-3-yl)ethyl]imidazo[1,2-a]pyrimidine

C20H22ClN5 — CID 146462837

IUPAC2-(4-chlorophenyl)-3-[1-(3,8-diazabicyclo[3.2.1]octan-3-yl)ethyl]imidazo[1,2-a]pyrimidine
SMILESCC(c1c(-c2ccc(Cl)cc2)nc2ncccn12)N1CC2CCC(C1)N2
InChIInChI=1S/C20H22ClN5/c1-13(25-11-16-7-8-17(12-25)23-16)19-18(14-3-5-15(21)6-4-14)24-20-22-9-2-10-26(19)20/h2-6,9-10,13,16-17,23H,7-8,11-12H2,1H3
InChIKeyMYYDTIOROXVOFY-UHFFFAOYSA-N
MW367.88 g/mol
LogP3.55
Rot. Bonds3

About 2-(4-chlorophenyl)-3-[1-(3,8-diazabicyclo[3.2.1]octan-3-yl)ethyl]imidazo[1,2-a]pyrimidine

2-(4-chlorophenyl)-3-[1-(3,8-diazabicyclo[3.2.1]octan-3-yl)ethyl]imidazo[1,2-a]pyrimidine (PubChem CID 146462837) has the molecular formula C20H22ClN5 and a molecular weight of 367.88 g/mol. Its IUPAC name is 2-(4-chlorophenyl)-3-[1-(3,8-diazabicyclo[3.2.1]octan-3-yl)ethyl]imidazo[1,2-a]pyrimidine.

Molecular Properties

Compound Name2-(4-chlorophenyl)-3-[1-(3,8-diazabicyclo[3.2.1]octan-3-yl)ethyl]imidazo[1,2-a]pyrimidine
PubChem CID146462837
Molecular FormulaC20H22ClN5
Molecular Weight367.88 g/mol
Exact Mass367.16
IUPAC Name2-(4-chlorophenyl)-3-[1-(3,8-diazabicyclo[3.2.1]octan-3-yl)ethyl]imidazo[1,2-a]pyrimidine
SMILESCC(c1c(-c2ccc(Cl)cc2)nc2ncccn12)N1CC2CCC(C1)N2
InChIInChI=1S/C20H22ClN5/c1-13(25-11-16-7-8-17(12-25)23-16)19-18(14-3-5-15(21)6-4-14)24-20-22-9-2-10-26(19)20/h2-6,9-10,13,16-17,23H,7-8,11-12H2,1H3
InChIKeyMYYDTIOROXVOFY-UHFFFAOYSA-N
XLogP3.55
TPSA45.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.88
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenyl)-3-[1-(3,8-diazabicyclo[3.2.1]octan-3-yl)ethyl]imidazo[1,2-a]pyrimidine?
The IUPAC name of 2-(4-chlorophenyl)-3-[1-(3,8-diazabicyclo[3.2.1]octan-3-yl)ethyl]imidazo[1,2-a]pyrimidine (CID 146462837) is 2-(4-chlorophenyl)-3-[1-(3,8-diazabicyclo[3.2.1]octan-3-yl)ethyl]imidazo[1,2-a]pyrimidine.
What is the SMILES notation for 2-(4-chlorophenyl)-3-[1-(3,8-diazabicyclo[3.2.1]octan-3-yl)ethyl]imidazo[1,2-a]pyrimidine?
The canonical SMILES for 2-(4-chlorophenyl)-3-[1-(3,8-diazabicyclo[3.2.1]octan-3-yl)ethyl]imidazo[1,2-a]pyrimidine is CC(c1c(-c2ccc(Cl)cc2)nc2ncccn12)N1CC2CCC(C1)N2.
What is the InChIKey of 2-(4-chlorophenyl)-3-[1-(3,8-diazabicyclo[3.2.1]octan-3-yl)ethyl]imidazo[1,2-a]pyrimidine?
The InChIKey is MYYDTIOROXVOFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22ClN5/c1-13(25-11-16-7-8-17(12-25)23-16)19-18(14-3-5-15(21)6-4-14)24-20-22-9-2-10-26(19)20/h2-6,9-10,13,16-17,23H,7-8,11-12H2,1H3.
What are the key properties of 2-(4-chlorophenyl)-3-[1-(3,8-diazabicyclo[3.2.1]octan-3-yl)ethyl]imidazo[1,2-a]pyrimidine?
2-(4-chlorophenyl)-3-[1-(3,8-diazabicyclo[3.2.1]octan-3-yl)ethyl]imidazo[1,2-a]pyrimidine has a molecular weight of 367.88 g/mol, XLogP of 3.55, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorophenyl)-3-[1-(3,8-diazabicyclo[3.2.1]octan-3-yl)ethyl]imidazo[1,2-a]pyrimidine is sourced from PubChem (CID 146462837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).