2-(4-tert-butylphenyl)-4-[4-[(2-phenylmethoxypyrimidin-4-yl)methyl]piperazin-1-yl]-1H-benzimidazole

C33H36N6O — CID 68577594

IUPAC2-(4-tert-butylphenyl)-4-[4-[(2-phenylmethoxypyrimidin-4-yl)methyl]piperazin-1-yl]-1H-benzimidazole
SMILESCC(C)(C)c1ccc(-c2nc3c(N4CCN(Cc5ccnc(OCc6ccccc6)n5)CC4)cccc3[nH]2)cc1
InChIInChI=1S/C33H36N6O/c1-33(2,3)26-14-12-25(13-15-26)31-36-28-10-7-11-29(30(28)37-31)39-20-18-38(19-21-39)22-27-16-17-34-32(35-27)40-23-24-8-5-4-6-9-24/h4-17H,18-23H2,1-3H3,(H,36,37)
InChIKeyCKQZKGQIYQXIDM-UHFFFAOYSA-N
MW532.69 g/mol
LogP6.22
Rot. Bonds7

About 2-(4-tert-butylphenyl)-4-[4-[(2-phenylmethoxypyrimidin-4-yl)methyl]piperazin-1-yl]-1H-benzimidazole

2-(4-tert-butylphenyl)-4-[4-[(2-phenylmethoxypyrimidin-4-yl)methyl]piperazin-1-yl]-1H-benzimidazole (PubChem CID 68577594) has the molecular formula C33H36N6O and a molecular weight of 532.69 g/mol. Its IUPAC name is 2-(4-tert-butylphenyl)-4-[4-[(2-phenylmethoxypyrimidin-4-yl)methyl]piperazin-1-yl]-1H-benzimidazole.

Molecular Properties

Compound Name2-(4-tert-butylphenyl)-4-[4-[(2-phenylmethoxypyrimidin-4-yl)methyl]piperazin-1-yl]-1H-benzimidazole
PubChem CID68577594
Molecular FormulaC33H36N6O
Molecular Weight532.69 g/mol
Exact Mass532.30
IUPAC Name2-(4-tert-butylphenyl)-4-[4-[(2-phenylmethoxypyrimidin-4-yl)methyl]piperazin-1-yl]-1H-benzimidazole
SMILESCC(C)(C)c1ccc(-c2nc3c(N4CCN(Cc5ccnc(OCc6ccccc6)n5)CC4)cccc3[nH]2)cc1
InChIInChI=1S/C33H36N6O/c1-33(2,3)26-14-12-25(13-15-26)31-36-28-10-7-11-29(30(28)37-31)39-20-18-38(19-21-39)22-27-16-17-34-32(35-27)40-23-24-8-5-4-6-9-24/h4-17H,18-23H2,1-3H3,(H,36,37)
InChIKeyCKQZKGQIYQXIDM-UHFFFAOYSA-N
XLogP6.22
TPSA70.17 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.69
LogP ≤ 56.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-(4-tert-butylphenyl)-4-[4-[(2-phenylmethoxypyrimidin-4-yl)methyl]piperazin-1-yl]-1H-benzimidazole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-(4-tert-butylphenyl)-4-[4-[(2-phenylmethoxypyrimidin-4-yl)methyl]piperazin-1-yl]-1H-benzimidazole?
The IUPAC name of 2-(4-tert-butylphenyl)-4-[4-[(2-phenylmethoxypyrimidin-4-yl)methyl]piperazin-1-yl]-1H-benzimidazole (CID 68577594) is 2-(4-tert-butylphenyl)-4-[4-[(2-phenylmethoxypyrimidin-4-yl)methyl]piperazin-1-yl]-1H-benzimidazole.
What is the SMILES notation for 2-(4-tert-butylphenyl)-4-[4-[(2-phenylmethoxypyrimidin-4-yl)methyl]piperazin-1-yl]-1H-benzimidazole?
The canonical SMILES for 2-(4-tert-butylphenyl)-4-[4-[(2-phenylmethoxypyrimidin-4-yl)methyl]piperazin-1-yl]-1H-benzimidazole is CC(C)(C)c1ccc(-c2nc3c(N4CCN(Cc5ccnc(OCc6ccccc6)n5)CC4)cccc3[nH]2)cc1.
What is the InChIKey of 2-(4-tert-butylphenyl)-4-[4-[(2-phenylmethoxypyrimidin-4-yl)methyl]piperazin-1-yl]-1H-benzimidazole?
The InChIKey is CKQZKGQIYQXIDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H36N6O/c1-33(2,3)26-14-12-25(13-15-26)31-36-28-10-7-11-29(30(28)37-31)39-20-18-38(19-21-39)22-27-16-17-34-32(35-27)40-23-24-8-5-4-6-9-24/h4-17H,18-23H2,1-3H3,(H,36,37).
What are the key properties of 2-(4-tert-butylphenyl)-4-[4-[(2-phenylmethoxypyrimidin-4-yl)methyl]piperazin-1-yl]-1H-benzimidazole?
2-(4-tert-butylphenyl)-4-[4-[(2-phenylmethoxypyrimidin-4-yl)methyl]piperazin-1-yl]-1H-benzimidazole has a molecular weight of 532.69 g/mol, XLogP of 6.22, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-tert-butylphenyl)-4-[4-[(2-phenylmethoxypyrimidin-4-yl)methyl]piperazin-1-yl]-1H-benzimidazole is sourced from PubChem (CID 68577594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).