5-tert-butyl-N-[2-[4-(5-pyrimidin-5-ylbenzimidazol-1-yl)phenyl]ethyl]-1,2-oxazol-3-amine

C26H26N6O — CID 129026836

IUPAC5-tert-butyl-N-[2-[4-(5-pyrimidin-5-ylbenzimidazol-1-yl)phenyl]ethyl]-1,2-oxazol-3-amine
SMILESCC(C)(C)c1cc(NCCc2ccc(-n3cnc4cc(-c5cncnc5)ccc43)cc2)no1
InChIInChI=1S/C26H26N6O/c1-26(2,3)24-13-25(31-33-24)29-11-10-18-4-7-21(8-5-18)32-17-30-22-12-19(6-9-23(22)32)20-14-27-16-28-15-20/h4-9,12-17H,10-11H2,1-3H3,(H,29,31)
InChIKeyVMYMYCJAMFYPSR-UHFFFAOYSA-N
MW438.54 g/mol
LogP5.42
Rot. Bonds6

About 5-tert-butyl-N-[2-[4-(5-pyrimidin-5-ylbenzimidazol-1-yl)phenyl]ethyl]-1,2-oxazol-3-amine

5-tert-butyl-N-[2-[4-(5-pyrimidin-5-ylbenzimidazol-1-yl)phenyl]ethyl]-1,2-oxazol-3-amine (PubChem CID 129026836) has the molecular formula C26H26N6O and a molecular weight of 438.54 g/mol. Its IUPAC name is 5-tert-butyl-N-[2-[4-(5-pyrimidin-5-ylbenzimidazol-1-yl)phenyl]ethyl]-1,2-oxazol-3-amine.

Molecular Properties

Compound Name5-tert-butyl-N-[2-[4-(5-pyrimidin-5-ylbenzimidazol-1-yl)phenyl]ethyl]-1,2-oxazol-3-amine
PubChem CID129026836
Molecular FormulaC26H26N6O
Molecular Weight438.54 g/mol
Exact Mass438.22
IUPAC Name5-tert-butyl-N-[2-[4-(5-pyrimidin-5-ylbenzimidazol-1-yl)phenyl]ethyl]-1,2-oxazol-3-amine
SMILESCC(C)(C)c1cc(NCCc2ccc(-n3cnc4cc(-c5cncnc5)ccc43)cc2)no1
InChIInChI=1S/C26H26N6O/c1-26(2,3)24-13-25(31-33-24)29-11-10-18-4-7-21(8-5-18)32-17-30-22-12-19(6-9-23(22)32)20-14-27-16-28-15-20/h4-9,12-17H,10-11H2,1-3H3,(H,29,31)
InChIKeyVMYMYCJAMFYPSR-UHFFFAOYSA-N
XLogP5.42
TPSA81.66 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.54
LogP ≤ 55.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-tert-butyl-N-[2-[4-(5-pyrimidin-5-ylbenzimidazol-1-yl)phenyl]ethyl]-1,2-oxazol-3-amine?
The IUPAC name of 5-tert-butyl-N-[2-[4-(5-pyrimidin-5-ylbenzimidazol-1-yl)phenyl]ethyl]-1,2-oxazol-3-amine (CID 129026836) is 5-tert-butyl-N-[2-[4-(5-pyrimidin-5-ylbenzimidazol-1-yl)phenyl]ethyl]-1,2-oxazol-3-amine.
What is the SMILES notation for 5-tert-butyl-N-[2-[4-(5-pyrimidin-5-ylbenzimidazol-1-yl)phenyl]ethyl]-1,2-oxazol-3-amine?
The canonical SMILES for 5-tert-butyl-N-[2-[4-(5-pyrimidin-5-ylbenzimidazol-1-yl)phenyl]ethyl]-1,2-oxazol-3-amine is CC(C)(C)c1cc(NCCc2ccc(-n3cnc4cc(-c5cncnc5)ccc43)cc2)no1.
What is the InChIKey of 5-tert-butyl-N-[2-[4-(5-pyrimidin-5-ylbenzimidazol-1-yl)phenyl]ethyl]-1,2-oxazol-3-amine?
The InChIKey is VMYMYCJAMFYPSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N6O/c1-26(2,3)24-13-25(31-33-24)29-11-10-18-4-7-21(8-5-18)32-17-30-22-12-19(6-9-23(22)32)20-14-27-16-28-15-20/h4-9,12-17H,10-11H2,1-3H3,(H,29,31).
What are the key properties of 5-tert-butyl-N-[2-[4-(5-pyrimidin-5-ylbenzimidazol-1-yl)phenyl]ethyl]-1,2-oxazol-3-amine?
5-tert-butyl-N-[2-[4-(5-pyrimidin-5-ylbenzimidazol-1-yl)phenyl]ethyl]-1,2-oxazol-3-amine has a molecular weight of 438.54 g/mol, XLogP of 5.42, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-tert-butyl-N-[2-[4-(5-pyrimidin-5-ylbenzimidazol-1-yl)phenyl]ethyl]-1,2-oxazol-3-amine is sourced from PubChem (CID 129026836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).