2-[[4-[2-(4-tert-butylphenyl)-1H-benzimidazol-4-yl]piperazin-1-yl]methyl]imidazo[1,2-a]pyrimidine

C28H31N7 — CID 11634096

IUPAC2-[[4-[2-(4-tert-butylphenyl)-1H-benzimidazol-4-yl]piperazin-1-yl]methyl]imidazo[1,2-a]pyrimidine
SMILESCC(C)(C)c1ccc(-c2nc3c(N4CCN(Cc5cn6cccnc6n5)CC4)cccc3[nH]2)cc1
InChIInChI=1S/C28H31N7/c1-28(2,3)21-10-8-20(9-11-21)26-31-23-6-4-7-24(25(23)32-26)34-16-14-33(15-17-34)18-22-19-35-13-5-12-29-27(35)30-22/h4-13,19H,14-18H2,1-3H3,(H,31,32)
InChIKeyNXKCMQLRVRCLME-UHFFFAOYSA-N
MW465.61 g/mol
LogP4.89
Rot. Bonds4

About 2-[[4-[2-(4-tert-butylphenyl)-1H-benzimidazol-4-yl]piperazin-1-yl]methyl]imidazo[1,2-a]pyrimidine

2-[[4-[2-(4-tert-butylphenyl)-1H-benzimidazol-4-yl]piperazin-1-yl]methyl]imidazo[1,2-a]pyrimidine (PubChem CID 11634096) has the molecular formula C28H31N7 and a molecular weight of 465.61 g/mol. Its IUPAC name is 2-[[4-[2-(4-tert-butylphenyl)-1H-benzimidazol-4-yl]piperazin-1-yl]methyl]imidazo[1,2-a]pyrimidine.

Molecular Properties

Compound Name2-[[4-[2-(4-tert-butylphenyl)-1H-benzimidazol-4-yl]piperazin-1-yl]methyl]imidazo[1,2-a]pyrimidine
PubChem CID11634096
Molecular FormulaC28H31N7
Molecular Weight465.61 g/mol
Exact Mass465.26
IUPAC Name2-[[4-[2-(4-tert-butylphenyl)-1H-benzimidazol-4-yl]piperazin-1-yl]methyl]imidazo[1,2-a]pyrimidine
SMILESCC(C)(C)c1ccc(-c2nc3c(N4CCN(Cc5cn6cccnc6n5)CC4)cccc3[nH]2)cc1
InChIInChI=1S/C28H31N7/c1-28(2,3)21-10-8-20(9-11-21)26-31-23-6-4-7-24(25(23)32-26)34-16-14-33(15-17-34)18-22-19-35-13-5-12-29-27(35)30-22/h4-13,19H,14-18H2,1-3H3,(H,31,32)
InChIKeyNXKCMQLRVRCLME-UHFFFAOYSA-N
XLogP4.89
TPSA65.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.61
LogP ≤ 54.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-[2-(4-tert-butylphenyl)-1H-benzimidazol-4-yl]piperazin-1-yl]methyl]imidazo[1,2-a]pyrimidine?
The IUPAC name of 2-[[4-[2-(4-tert-butylphenyl)-1H-benzimidazol-4-yl]piperazin-1-yl]methyl]imidazo[1,2-a]pyrimidine (CID 11634096) is 2-[[4-[2-(4-tert-butylphenyl)-1H-benzimidazol-4-yl]piperazin-1-yl]methyl]imidazo[1,2-a]pyrimidine.
What is the SMILES notation for 2-[[4-[2-(4-tert-butylphenyl)-1H-benzimidazol-4-yl]piperazin-1-yl]methyl]imidazo[1,2-a]pyrimidine?
The canonical SMILES for 2-[[4-[2-(4-tert-butylphenyl)-1H-benzimidazol-4-yl]piperazin-1-yl]methyl]imidazo[1,2-a]pyrimidine is CC(C)(C)c1ccc(-c2nc3c(N4CCN(Cc5cn6cccnc6n5)CC4)cccc3[nH]2)cc1.
What is the InChIKey of 2-[[4-[2-(4-tert-butylphenyl)-1H-benzimidazol-4-yl]piperazin-1-yl]methyl]imidazo[1,2-a]pyrimidine?
The InChIKey is NXKCMQLRVRCLME-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31N7/c1-28(2,3)21-10-8-20(9-11-21)26-31-23-6-4-7-24(25(23)32-26)34-16-14-33(15-17-34)18-22-19-35-13-5-12-29-27(35)30-22/h4-13,19H,14-18H2,1-3H3,(H,31,32).
What are the key properties of 2-[[4-[2-(4-tert-butylphenyl)-1H-benzimidazol-4-yl]piperazin-1-yl]methyl]imidazo[1,2-a]pyrimidine?
2-[[4-[2-(4-tert-butylphenyl)-1H-benzimidazol-4-yl]piperazin-1-yl]methyl]imidazo[1,2-a]pyrimidine has a molecular weight of 465.61 g/mol, XLogP of 4.89, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[2-(4-tert-butylphenyl)-1H-benzimidazol-4-yl]piperazin-1-yl]methyl]imidazo[1,2-a]pyrimidine is sourced from PubChem (CID 11634096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).