tert-butyl 4-[5-(2-phenylpyrimidin-5-yl)-1H-imidazol-2-yl]piperidine-1-carboxylate

C23H27N5O2 — CID 59252423

IUPACtert-butyl 4-[5-(2-phenylpyrimidin-5-yl)-1H-imidazol-2-yl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(c2ncc(-c3cnc(-c4ccccc4)nc3)[nH]2)CC1
InChIInChI=1S/C23H27N5O2/c1-23(2,3)30-22(29)28-11-9-17(10-12-28)21-26-15-19(27-21)18-13-24-20(25-14-18)16-7-5-4-6-8-16/h4-8,13-15,17H,9-12H2,1-3H3,(H,26,27)
InChIKeyJADVEJXQIAVWLP-UHFFFAOYSA-N
MW405.50 g/mol
LogP4.65
Rot. Bonds3

About tert-butyl 4-[5-(2-phenylpyrimidin-5-yl)-1H-imidazol-2-yl]piperidine-1-carboxylate

tert-butyl 4-[5-(2-phenylpyrimidin-5-yl)-1H-imidazol-2-yl]piperidine-1-carboxylate (PubChem CID 59252423) has the molecular formula C23H27N5O2 and a molecular weight of 405.50 g/mol. Its IUPAC name is tert-butyl 4-[5-(2-phenylpyrimidin-5-yl)-1H-imidazol-2-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[5-(2-phenylpyrimidin-5-yl)-1H-imidazol-2-yl]piperidine-1-carboxylate
PubChem CID59252423
Molecular FormulaC23H27N5O2
Molecular Weight405.50 g/mol
Exact Mass405.22
IUPAC Nametert-butyl 4-[5-(2-phenylpyrimidin-5-yl)-1H-imidazol-2-yl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(c2ncc(-c3cnc(-c4ccccc4)nc3)[nH]2)CC1
InChIInChI=1S/C23H27N5O2/c1-23(2,3)30-22(29)28-11-9-17(10-12-28)21-26-15-19(27-21)18-13-24-20(25-14-18)16-7-5-4-6-8-16/h4-8,13-15,17H,9-12H2,1-3H3,(H,26,27)
InChIKeyJADVEJXQIAVWLP-UHFFFAOYSA-N
XLogP4.65
TPSA84.00 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.50
LogP ≤ 54.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[5-(2-phenylpyrimidin-5-yl)-1H-imidazol-2-yl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[5-(2-phenylpyrimidin-5-yl)-1H-imidazol-2-yl]piperidine-1-carboxylate (CID 59252423) is tert-butyl 4-[5-(2-phenylpyrimidin-5-yl)-1H-imidazol-2-yl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[5-(2-phenylpyrimidin-5-yl)-1H-imidazol-2-yl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[5-(2-phenylpyrimidin-5-yl)-1H-imidazol-2-yl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(c2ncc(-c3cnc(-c4ccccc4)nc3)[nH]2)CC1.
What is the InChIKey of tert-butyl 4-[5-(2-phenylpyrimidin-5-yl)-1H-imidazol-2-yl]piperidine-1-carboxylate?
The InChIKey is JADVEJXQIAVWLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N5O2/c1-23(2,3)30-22(29)28-11-9-17(10-12-28)21-26-15-19(27-21)18-13-24-20(25-14-18)16-7-5-4-6-8-16/h4-8,13-15,17H,9-12H2,1-3H3,(H,26,27).
What are the key properties of tert-butyl 4-[5-(2-phenylpyrimidin-5-yl)-1H-imidazol-2-yl]piperidine-1-carboxylate?
tert-butyl 4-[5-(2-phenylpyrimidin-5-yl)-1H-imidazol-2-yl]piperidine-1-carboxylate has a molecular weight of 405.50 g/mol, XLogP of 4.65, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[5-(2-phenylpyrimidin-5-yl)-1H-imidazol-2-yl]piperidine-1-carboxylate is sourced from PubChem (CID 59252423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).