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

C25H30ClN5O2 — CID 146462911

IUPACtert-butyl 3-[1-[2-(4-chlorophenyl)imidazo[1,2-a]pyrimidin-3-yl]ethyl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
SMILESCC(c1c(-c2ccc(Cl)cc2)nc2ncccn12)N1CC2CCC(C1)N2C(=O)OC(C)(C)C
InChIInChI=1S/C25H30ClN5O2/c1-16(29-14-19-10-11-20(15-29)31(19)24(32)33-25(2,3)4)22-21(17-6-8-18(26)9-7-17)28-23-27-12-5-13-30(22)23/h5-9,12-13,16,19-20H,10-11,14-15H2,1-4H3
InChIKeyBRQUOSSZQFFDTO-UHFFFAOYSA-N
MW468.00 g/mol
LogP5.19
Rot. Bonds3

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

tert-butyl 3-[1-[2-(4-chlorophenyl)imidazo[1,2-a]pyrimidin-3-yl]ethyl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate (PubChem CID 146462911) has the molecular formula C25H30ClN5O2 and a molecular weight of 468.00 g/mol. Its IUPAC name is tert-butyl 3-[1-[2-(4-chlorophenyl)imidazo[1,2-a]pyrimidin-3-yl]ethyl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[1-[2-(4-chlorophenyl)imidazo[1,2-a]pyrimidin-3-yl]ethyl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
PubChem CID146462911
Molecular FormulaC25H30ClN5O2
Molecular Weight468.00 g/mol
Exact Mass467.21
IUPAC Nametert-butyl 3-[1-[2-(4-chlorophenyl)imidazo[1,2-a]pyrimidin-3-yl]ethyl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
SMILESCC(c1c(-c2ccc(Cl)cc2)nc2ncccn12)N1CC2CCC(C1)N2C(=O)OC(C)(C)C
InChIInChI=1S/C25H30ClN5O2/c1-16(29-14-19-10-11-20(15-29)31(19)24(32)33-25(2,3)4)22-21(17-6-8-18(26)9-7-17)28-23-27-12-5-13-30(22)23/h5-9,12-13,16,19-20H,10-11,14-15H2,1-4H3
InChIKeyBRQUOSSZQFFDTO-UHFFFAOYSA-N
XLogP5.19
TPSA62.97 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.00
LogP ≤ 55.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[1-[2-(4-chlorophenyl)imidazo[1,2-a]pyrimidin-3-yl]ethyl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate?
The IUPAC name of tert-butyl 3-[1-[2-(4-chlorophenyl)imidazo[1,2-a]pyrimidin-3-yl]ethyl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate (CID 146462911) is tert-butyl 3-[1-[2-(4-chlorophenyl)imidazo[1,2-a]pyrimidin-3-yl]ethyl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate.
What is the SMILES notation for tert-butyl 3-[1-[2-(4-chlorophenyl)imidazo[1,2-a]pyrimidin-3-yl]ethyl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate?
The canonical SMILES for tert-butyl 3-[1-[2-(4-chlorophenyl)imidazo[1,2-a]pyrimidin-3-yl]ethyl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate is CC(c1c(-c2ccc(Cl)cc2)nc2ncccn12)N1CC2CCC(C1)N2C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 3-[1-[2-(4-chlorophenyl)imidazo[1,2-a]pyrimidin-3-yl]ethyl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate?
The InChIKey is BRQUOSSZQFFDTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30ClN5O2/c1-16(29-14-19-10-11-20(15-29)31(19)24(32)33-25(2,3)4)22-21(17-6-8-18(26)9-7-17)28-23-27-12-5-13-30(22)23/h5-9,12-13,16,19-20H,10-11,14-15H2,1-4H3.
What are the key properties of tert-butyl 3-[1-[2-(4-chlorophenyl)imidazo[1,2-a]pyrimidin-3-yl]ethyl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate?
tert-butyl 3-[1-[2-(4-chlorophenyl)imidazo[1,2-a]pyrimidin-3-yl]ethyl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate has a molecular weight of 468.00 g/mol, XLogP of 5.19, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[1-[2-(4-chlorophenyl)imidazo[1,2-a]pyrimidin-3-yl]ethyl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate is sourced from PubChem (CID 146462911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).