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

C21H23N7O2 — CID 70133251

IUPACtert-butyl 4-[2-[[4-(benzimidazol-1-yl)pyrimidin-2-yl]amino]ethyl]imidazole-1-carboxylate
SMILESCC(C)(C)OC(=O)n1cnc(CCNc2nccc(-n3cnc4ccccc43)n2)c1
InChIInChI=1S/C21H23N7O2/c1-21(2,3)30-20(29)27-12-15(24-13-27)8-10-22-19-23-11-9-18(26-19)28-14-25-16-6-4-5-7-17(16)28/h4-7,9,11-14H,8,10H2,1-3H3,(H,22,23,26)
InChIKeySWBJTYVSTGYDHG-UHFFFAOYSA-N
MW405.46 g/mol
LogP3.45
Rot. Bonds5

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

tert-butyl 4-[2-[[4-(benzimidazol-1-yl)pyrimidin-2-yl]amino]ethyl]imidazole-1-carboxylate (PubChem CID 70133251) has the molecular formula C21H23N7O2 and a molecular weight of 405.46 g/mol. Its IUPAC name is tert-butyl 4-[2-[[4-(benzimidazol-1-yl)pyrimidin-2-yl]amino]ethyl]imidazole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[2-[[4-(benzimidazol-1-yl)pyrimidin-2-yl]amino]ethyl]imidazole-1-carboxylate
PubChem CID70133251
Molecular FormulaC21H23N7O2
Molecular Weight405.46 g/mol
Exact Mass405.19
IUPAC Nametert-butyl 4-[2-[[4-(benzimidazol-1-yl)pyrimidin-2-yl]amino]ethyl]imidazole-1-carboxylate
SMILESCC(C)(C)OC(=O)n1cnc(CCNc2nccc(-n3cnc4ccccc43)n2)c1
InChIInChI=1S/C21H23N7O2/c1-21(2,3)30-20(29)27-12-15(24-13-27)8-10-22-19-23-11-9-18(26-19)28-14-25-16-6-4-5-7-17(16)28/h4-7,9,11-14H,8,10H2,1-3H3,(H,22,23,26)
InChIKeySWBJTYVSTGYDHG-UHFFFAOYSA-N
XLogP3.45
TPSA99.75 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.46
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

tert-butyl 5-[1-[[4-(benzimidazol-1-yl)pyrimidin-2-yl]amino]ethyl]imidazole-1-carboxylate
CID 18375828
4-(benzimidazol-1-yl)-N-ethylpyrimidin-2-amine
CID 80854162
tert-butyl 4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]imidazole-1-carboxylate
CID 819122
tert-butyl 4-benzylimidazole-1-carboxylate
CID 22958810
4-(benzimidazol-1-yl)-N-[(4-methylphenyl)methyl]pyrimidin-2-amine
CID 18375779
4-(benzimidazol-1-yl)-N-prop-2-enylpyrimidin-2-amine
CID 70003536
4-(5-methylbenzimidazol-1-yl)-N-(2-phenylethyl)pyrimidin-2-amine
CID 70111772
N-[3-[[4-(benzimidazol-1-yl)pyrimidin-2-yl]amino]propyl]-4-methoxybenzenesulfonamide
CID 170909423
4-(benzimidazol-1-yl)-N-[(2-fluorophenyl)methyl]pyrimidin-2-amine
CID 18375438
[3-[[[4-(benzimidazol-1-yl)pyrimidin-2-yl]amino]methyl]pyrrolidin-1-yl]-phenylmethanone
CID 139939767
N'-[4-(benzimidazol-1-yl)pyrimidin-2-yl]-N-(5-nitro-2-pyridinyl)ethane-1,2-diamine
CID 129086145
tert-butyl 4-(benzenesulfonylmethyl)imidazole-1-carboxylate
CID 147715738

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[2-[[4-(benzimidazol-1-yl)pyrimidin-2-yl]amino]ethyl]imidazole-1-carboxylate?
The IUPAC name of tert-butyl 4-[2-[[4-(benzimidazol-1-yl)pyrimidin-2-yl]amino]ethyl]imidazole-1-carboxylate (CID 70133251) is tert-butyl 4-[2-[[4-(benzimidazol-1-yl)pyrimidin-2-yl]amino]ethyl]imidazole-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[2-[[4-(benzimidazol-1-yl)pyrimidin-2-yl]amino]ethyl]imidazole-1-carboxylate?
The canonical SMILES for tert-butyl 4-[2-[[4-(benzimidazol-1-yl)pyrimidin-2-yl]amino]ethyl]imidazole-1-carboxylate is CC(C)(C)OC(=O)n1cnc(CCNc2nccc(-n3cnc4ccccc43)n2)c1.
What is the InChIKey of tert-butyl 4-[2-[[4-(benzimidazol-1-yl)pyrimidin-2-yl]amino]ethyl]imidazole-1-carboxylate?
The InChIKey is SWBJTYVSTGYDHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N7O2/c1-21(2,3)30-20(29)27-12-15(24-13-27)8-10-22-19-23-11-9-18(26-19)28-14-25-16-6-4-5-7-17(16)28/h4-7,9,11-14H,8,10H2,1-3H3,(H,22,23,26).
What are the key properties of tert-butyl 4-[2-[[4-(benzimidazol-1-yl)pyrimidin-2-yl]amino]ethyl]imidazole-1-carboxylate?
tert-butyl 4-[2-[[4-(benzimidazol-1-yl)pyrimidin-2-yl]amino]ethyl]imidazole-1-carboxylate has a molecular weight of 405.46 g/mol, XLogP of 3.45, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[2-[[4-(benzimidazol-1-yl)pyrimidin-2-yl]amino]ethyl]imidazole-1-carboxylate is sourced from PubChem (CID 70133251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).