5-[2-[5-(2-aminopyrimidin-5-yl)-1-tert-butylbenzimidazol-2-yl]phenyl]-3H-1,3,4-oxadiazol-2-one

C23H21N7O2 — CID 58541903

IUPAC5-[2-[5-(2-aminopyrimidin-5-yl)-1-tert-butylbenzimidazol-2-yl]phenyl]-3H-1,3,4-oxadiazol-2-one
SMILESCC(C)(C)n1c(-c2ccccc2-c2n[nH]c(=O)o2)nc2cc(-c3cnc(N)nc3)ccc21
InChIInChI=1S/C23H21N7O2/c1-23(2,3)30-18-9-8-13(14-11-25-21(24)26-12-14)10-17(18)27-19(30)15-6-4-5-7-16(15)20-28-29-22(31)32-20/h4-12H,1-3H3,(H,29,31)(H2,24,25,26)
InChIKeyLHPQYQQSFQDBQU-UHFFFAOYSA-N
MW427.47 g/mol
LogP3.84
Rot. Bonds3

About 5-[2-[5-(2-aminopyrimidin-5-yl)-1-tert-butylbenzimidazol-2-yl]phenyl]-3H-1,3,4-oxadiazol-2-one

5-[2-[5-(2-aminopyrimidin-5-yl)-1-tert-butylbenzimidazol-2-yl]phenyl]-3H-1,3,4-oxadiazol-2-one (PubChem CID 58541903) has the molecular formula C23H21N7O2 and a molecular weight of 427.47 g/mol. Its IUPAC name is 5-[2-[5-(2-aminopyrimidin-5-yl)-1-tert-butylbenzimidazol-2-yl]phenyl]-3H-1,3,4-oxadiazol-2-one.

Molecular Properties

Compound Name5-[2-[5-(2-aminopyrimidin-5-yl)-1-tert-butylbenzimidazol-2-yl]phenyl]-3H-1,3,4-oxadiazol-2-one
PubChem CID58541903
Molecular FormulaC23H21N7O2
Molecular Weight427.47 g/mol
Exact Mass427.18
IUPAC Name5-[2-[5-(2-aminopyrimidin-5-yl)-1-tert-butylbenzimidazol-2-yl]phenyl]-3H-1,3,4-oxadiazol-2-one
SMILESCC(C)(C)n1c(-c2ccccc2-c2n[nH]c(=O)o2)nc2cc(-c3cnc(N)nc3)ccc21
InChIInChI=1S/C23H21N7O2/c1-23(2,3)30-18-9-8-13(14-11-25-21(24)26-12-14)10-17(18)27-19(30)15-6-4-5-7-16(15)20-28-29-22(31)32-20/h4-12H,1-3H3,(H,29,31)(H2,24,25,26)
InChIKeyLHPQYQQSFQDBQU-UHFFFAOYSA-N
XLogP3.84
TPSA128.51 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.47
LogP ≤ 53.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 5-[2-[5-(2-aminopyrimidin-5-yl)-1-tert-butylbenzimidazol-2-yl]phenyl]-3H-1,3,4-oxadiazol-2-one?
The IUPAC name of 5-[2-[5-(2-aminopyrimidin-5-yl)-1-tert-butylbenzimidazol-2-yl]phenyl]-3H-1,3,4-oxadiazol-2-one (CID 58541903) is 5-[2-[5-(2-aminopyrimidin-5-yl)-1-tert-butylbenzimidazol-2-yl]phenyl]-3H-1,3,4-oxadiazol-2-one.
What is the SMILES notation for 5-[2-[5-(2-aminopyrimidin-5-yl)-1-tert-butylbenzimidazol-2-yl]phenyl]-3H-1,3,4-oxadiazol-2-one?
The canonical SMILES for 5-[2-[5-(2-aminopyrimidin-5-yl)-1-tert-butylbenzimidazol-2-yl]phenyl]-3H-1,3,4-oxadiazol-2-one is CC(C)(C)n1c(-c2ccccc2-c2n[nH]c(=O)o2)nc2cc(-c3cnc(N)nc3)ccc21.
What is the InChIKey of 5-[2-[5-(2-aminopyrimidin-5-yl)-1-tert-butylbenzimidazol-2-yl]phenyl]-3H-1,3,4-oxadiazol-2-one?
The InChIKey is LHPQYQQSFQDBQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21N7O2/c1-23(2,3)30-18-9-8-13(14-11-25-21(24)26-12-14)10-17(18)27-19(30)15-6-4-5-7-16(15)20-28-29-22(31)32-20/h4-12H,1-3H3,(H,29,31)(H2,24,25,26).
What are the key properties of 5-[2-[5-(2-aminopyrimidin-5-yl)-1-tert-butylbenzimidazol-2-yl]phenyl]-3H-1,3,4-oxadiazol-2-one?
5-[2-[5-(2-aminopyrimidin-5-yl)-1-tert-butylbenzimidazol-2-yl]phenyl]-3H-1,3,4-oxadiazol-2-one has a molecular weight of 427.47 g/mol, XLogP of 3.84, 3 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[5-(2-aminopyrimidin-5-yl)-1-tert-butylbenzimidazol-2-yl]phenyl]-3H-1,3,4-oxadiazol-2-one is sourced from PubChem (CID 58541903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).