N-[4-[2-[4-[2-(4-tert-butylphenyl)-1H-benzimidazol-4-yl]piperazin-1-yl]ethoxy]phenyl]-5,6-dihydro-4H-pyrimidine-1-carboxamide

C34H41N7O2 — CID 11527113

About N-[4-[2-[4-[2-(4-tert-butylphenyl)-1H-benzimidazol-4-yl]piperazin-1-yl]ethoxy]phenyl]-5,6-dihydro-4H-pyrimidine-1-carboxamide

N-[4-[2-[4-[2-(4-tert-butylphenyl)-1H-benzimidazol-4-yl]piperazin-1-yl]ethoxy]phenyl]-5,6-dihydro-4H-pyrimidine-1-carboxamide (PubChem CID 11527113) has the molecular formula C34H41N7O2 and a molecular weight of 579.75 g/mol. Its IUPAC name is N-[4-[2-[4-[2-(4-tert-butylphenyl)-1H-benzimidazol-4-yl]piperazin-1-yl]ethoxy]phenyl]-5,6-dihydro-4H-pyrimidine-1-carboxamide.

Molecular Properties

• Compound Name: N-[4-[2-[4-[2-(4-tert-butylphenyl)-1H-benzimidazol-4-yl]piperazin-1-yl]ethoxy]phenyl]-5,6-dihydro-4H-pyrimidine-1-carboxamide
• PubChem CID: 11527113
• Molecular Formula: C34H41N7O2
• Molecular Weight: 579.75 g/mol
• Exact Mass: 579.33
• IUPAC Name: N-[4-[2-[4-[2-(4-tert-butylphenyl)-1H-benzimidazol-4-yl]piperazin-1-yl]ethoxy]phenyl]-5,6-dihydro-4H-pyrimidine-1-carboxamide
• SMILES: CC(C)(C)c1ccc(-c2nc3c(N4CCN(CCOc5ccc(NC(=O)N6C=NCCC6)cc5)CC4)cccc3[nH]2)cc1
• InChI: InChI=1S/C34H41N7O2/c1-34(2,3)26-10-8-25(9-11-26)32-37-29-6-4-7-30(31(29)38-32)40-20-18-39(19-21-40)22-23-43-28-14-12-27(13-15-28)36-33(42)41-17-5-16-35-24-41/h4,6-15,24H,5,16-23H2,1-3H3,(H,36,42)(H,37,38)
• InChIKey: NOKPFGPGEYGTCU-UHFFFAOYSA-N
• XLogP: 5.99
• TPSA: 89.09 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	579.75
LogP ≤ 5	5.99
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[4-[2-[4-[2-(4-tert-butylphenyl)-1H-benzimidazol-4-yl]piperazin-1-yl]ethoxy]phenyl]-5,6-dihydro-4H-pyrimidine-1-carboxamide?

The IUPAC name of N-[4-[2-[4-[2-(4-tert-butylphenyl)-1H-benzimidazol-4-yl]piperazin-1-yl]ethoxy]phenyl]-5,6-dihydro-4H-pyrimidine-1-carboxamide (CID 11527113) is N-[4-[2-[4-[2-(4-tert-butylphenyl)-1H-benzimidazol-4-yl]piperazin-1-yl]ethoxy]phenyl]-5,6-dihydro-4H-pyrimidine-1-carboxamide.

What is the SMILES notation for N-[4-[2-[4-[2-(4-tert-butylphenyl)-1H-benzimidazol-4-yl]piperazin-1-yl]ethoxy]phenyl]-5,6-dihydro-4H-pyrimidine-1-carboxamide?

The canonical SMILES for N-[4-[2-[4-[2-(4-tert-butylphenyl)-1H-benzimidazol-4-yl]piperazin-1-yl]ethoxy]phenyl]-5,6-dihydro-4H-pyrimidine-1-carboxamide is CC(C)(C)c1ccc(-c2nc3c(N4CCN(CCOc5ccc(NC(=O)N6C=NCCC6)cc5)CC4)cccc3[nH]2)cc1.

What is the InChIKey of N-[4-[2-[4-[2-(4-tert-butylphenyl)-1H-benzimidazol-4-yl]piperazin-1-yl]ethoxy]phenyl]-5,6-dihydro-4H-pyrimidine-1-carboxamide?

The InChIKey is NOKPFGPGEYGTCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H41N7O2/c1-34(2,3)26-10-8-25(9-11-26)32-37-29-6-4-7-30(31(29)38-32)40-20-18-39(19-21-40)22-23-43-28-14-12-27(13-15-28)36-33(42)41-17-5-16-35-24-41/h4,6-15,24H,5,16-23H2,1-3H3,(H,36,42)(H,37,38).

What are the key properties of N-[4-[2-[4-[2-(4-tert-butylphenyl)-1H-benzimidazol-4-yl]piperazin-1-yl]ethoxy]phenyl]-5,6-dihydro-4H-pyrimidine-1-carboxamide?

N-[4-[2-[4-[2-(4-tert-butylphenyl)-1H-benzimidazol-4-yl]piperazin-1-yl]ethoxy]phenyl]-5,6-dihydro-4H-pyrimidine-1-carboxamide has a molecular weight of 579.75 g/mol, XLogP of 5.99, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[2-[4-[2-(4-tert-butylphenyl)-1H-benzimidazol-4-yl]piperazin-1-yl]ethoxy]phenyl]-5,6-dihydro-4H-pyrimidine-1-carboxamide is sourced from PubChem (CID 11527113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).