tert-butyl 5-[1-[[4-(benzimidazol-1-yl)pyrimidin-2-yl]amino]ethyl]imidazole-1-carboxylate

C21H23N7O2 — CID 18375828

IUPACtert-butyl 5-[1-[[4-(benzimidazol-1-yl)pyrimidin-2-yl]amino]ethyl]imidazole-1-carboxylate
SMILESCC(Nc1nccc(-n2cnc3ccccc32)n1)c1cncn1C(=O)OC(C)(C)C
InChIInChI=1S/C21H23N7O2/c1-14(17-11-22-12-28(17)20(29)30-21(2,3)4)25-19-23-10-9-18(26-19)27-13-24-15-7-5-6-8-16(15)27/h5-14H,1-4H3,(H,23,25,26)
InChIKeyIJRXYVPQTKCOIF-UHFFFAOYSA-N
MW405.46 g/mol
LogP3.97
Rot. Bonds4

About tert-butyl 5-[1-[[4-(benzimidazol-1-yl)pyrimidin-2-yl]amino]ethyl]imidazole-1-carboxylate

tert-butyl 5-[1-[[4-(benzimidazol-1-yl)pyrimidin-2-yl]amino]ethyl]imidazole-1-carboxylate (PubChem CID 18375828) has the molecular formula C21H23N7O2 and a molecular weight of 405.46 g/mol. Its IUPAC name is tert-butyl 5-[1-[[4-(benzimidazol-1-yl)pyrimidin-2-yl]amino]ethyl]imidazole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 5-[1-[[4-(benzimidazol-1-yl)pyrimidin-2-yl]amino]ethyl]imidazole-1-carboxylate
PubChem CID18375828
Molecular FormulaC21H23N7O2
Molecular Weight405.46 g/mol
Exact Mass405.19
IUPAC Nametert-butyl 5-[1-[[4-(benzimidazol-1-yl)pyrimidin-2-yl]amino]ethyl]imidazole-1-carboxylate
SMILESCC(Nc1nccc(-n2cnc3ccccc32)n1)c1cncn1C(=O)OC(C)(C)C
InChIInChI=1S/C21H23N7O2/c1-14(17-11-22-12-28(17)20(29)30-21(2,3)4)25-19-23-10-9-18(26-19)27-13-24-15-7-5-6-8-16(15)27/h5-14H,1-4H3,(H,23,25,26)
InChIKeyIJRXYVPQTKCOIF-UHFFFAOYSA-N
XLogP3.97
TPSA99.75 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.46
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-[1-[[4-(benzimidazol-1-yl)pyrimidin-2-yl]amino]ethyl]imidazole-1-carboxylate?
The IUPAC name of tert-butyl 5-[1-[[4-(benzimidazol-1-yl)pyrimidin-2-yl]amino]ethyl]imidazole-1-carboxylate (CID 18375828) is tert-butyl 5-[1-[[4-(benzimidazol-1-yl)pyrimidin-2-yl]amino]ethyl]imidazole-1-carboxylate.
What is the SMILES notation for tert-butyl 5-[1-[[4-(benzimidazol-1-yl)pyrimidin-2-yl]amino]ethyl]imidazole-1-carboxylate?
The canonical SMILES for tert-butyl 5-[1-[[4-(benzimidazol-1-yl)pyrimidin-2-yl]amino]ethyl]imidazole-1-carboxylate is CC(Nc1nccc(-n2cnc3ccccc32)n1)c1cncn1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 5-[1-[[4-(benzimidazol-1-yl)pyrimidin-2-yl]amino]ethyl]imidazole-1-carboxylate?
The InChIKey is IJRXYVPQTKCOIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N7O2/c1-14(17-11-22-12-28(17)20(29)30-21(2,3)4)25-19-23-10-9-18(26-19)27-13-24-15-7-5-6-8-16(15)27/h5-14H,1-4H3,(H,23,25,26).
What are the key properties of tert-butyl 5-[1-[[4-(benzimidazol-1-yl)pyrimidin-2-yl]amino]ethyl]imidazole-1-carboxylate?
tert-butyl 5-[1-[[4-(benzimidazol-1-yl)pyrimidin-2-yl]amino]ethyl]imidazole-1-carboxylate has a molecular weight of 405.46 g/mol, XLogP of 3.97, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5-[1-[[4-(benzimidazol-1-yl)pyrimidin-2-yl]amino]ethyl]imidazole-1-carboxylate is sourced from PubChem (CID 18375828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).