1-O-benzyl 4-O-tert-butyl 2-[1-[[4-[5-(3-ethyl-2-oxoimidazolidin-1-yl)benzimidazol-1-yl]pyrimidin-2-yl]amino]ethyl]piperazine-1,4-dicarboxylate

C35H43N9O5 — CID 18354378

About 1-O-benzyl 4-O-tert-butyl 2-[1-[[4-[5-(3-ethyl-2-oxoimidazolidin-1-yl)benzimidazol-1-yl]pyrimidin-2-yl]amino]ethyl]piperazine-1,4-dicarboxylate

1-O-benzyl 4-O-tert-butyl 2-[1-[[4-[5-(3-ethyl-2-oxoimidazolidin-1-yl)benzimidazol-1-yl]pyrimidin-2-yl]amino]ethyl]piperazine-1,4-dicarboxylate (PubChem CID 18354378) has the molecular formula C35H43N9O5 and a molecular weight of 669.79 g/mol. Its IUPAC name is 1-O-benzyl 4-O-tert-butyl 2-[1-[[4-[5-(3-ethyl-2-oxoimidazolidin-1-yl)benzimidazol-1-yl]pyrimidin-2-yl]amino]ethyl]piperazine-1,4-dicarboxylate.

Molecular Properties

• Compound Name: 1-O-benzyl 4-O-tert-butyl 2-[1-[[4-[5-(3-ethyl-2-oxoimidazolidin-1-yl)benzimidazol-1-yl]pyrimidin-2-yl]amino]ethyl]piperazine-1,4-dicarboxylate
• PubChem CID: 18354378
• Molecular Formula: C35H43N9O5
• Molecular Weight: 669.79 g/mol
• Exact Mass: 669.34
• IUPAC Name: 1-O-benzyl 4-O-tert-butyl 2-[1-[[4-[5-(3-ethyl-2-oxoimidazolidin-1-yl)benzimidazol-1-yl]pyrimidin-2-yl]amino]ethyl]piperazine-1,4-dicarboxylate
• SMILES: CCN1CCN(c2ccc3c(c2)ncn3-c2ccnc(NC(C)C3CN(C(=O)OC(C)(C)C)CCN3C(=O)OCc3ccccc3)n2)C1=O
• InChI: InChI=1S/C35H43N9O5/c1-6-40-16-18-42(32(40)45)26-12-13-28-27(20-26)37-23-44(28)30-14-15-36-31(39-30)38-24(2)29-21-41(33(46)49-35(3,4)5)17-19-43(29)34(47)48-22-25-10-8-7-9-11-25/h7-15,20,23-24,29H,6,16-19,21-22H2,1-5H3,(H,36,38,39)
• InChIKey: CWINEPOCNRZAJV-UHFFFAOYSA-N
• XLogP: 5.14
• TPSA: 138.26 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	669.79
LogP ≤ 5	5.14
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 1-O-benzyl 4-O-tert-butyl 2-[1-[[4-[5-(3-ethyl-2-oxoimidazolidin-1-yl)benzimidazol-1-yl]pyrimidin-2-yl]amino]ethyl]piperazine-1,4-dicarboxylate?

The IUPAC name of 1-O-benzyl 4-O-tert-butyl 2-[1-[[4-[5-(3-ethyl-2-oxoimidazolidin-1-yl)benzimidazol-1-yl]pyrimidin-2-yl]amino]ethyl]piperazine-1,4-dicarboxylate (CID 18354378) is 1-O-benzyl 4-O-tert-butyl 2-[1-[[4-[5-(3-ethyl-2-oxoimidazolidin-1-yl)benzimidazol-1-yl]pyrimidin-2-yl]amino]ethyl]piperazine-1,4-dicarboxylate.

What is the SMILES notation for 1-O-benzyl 4-O-tert-butyl 2-[1-[[4-[5-(3-ethyl-2-oxoimidazolidin-1-yl)benzimidazol-1-yl]pyrimidin-2-yl]amino]ethyl]piperazine-1,4-dicarboxylate?

The canonical SMILES for 1-O-benzyl 4-O-tert-butyl 2-[1-[[4-[5-(3-ethyl-2-oxoimidazolidin-1-yl)benzimidazol-1-yl]pyrimidin-2-yl]amino]ethyl]piperazine-1,4-dicarboxylate is CCN1CCN(c2ccc3c(c2)ncn3-c2ccnc(NC(C)C3CN(C(=O)OC(C)(C)C)CCN3C(=O)OCc3ccccc3)n2)C1=O.

What is the InChIKey of 1-O-benzyl 4-O-tert-butyl 2-[1-[[4-[5-(3-ethyl-2-oxoimidazolidin-1-yl)benzimidazol-1-yl]pyrimidin-2-yl]amino]ethyl]piperazine-1,4-dicarboxylate?

The InChIKey is CWINEPOCNRZAJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H43N9O5/c1-6-40-16-18-42(32(40)45)26-12-13-28-27(20-26)37-23-44(28)30-14-15-36-31(39-30)38-24(2)29-21-41(33(46)49-35(3,4)5)17-19-43(29)34(47)48-22-25-10-8-7-9-11-25/h7-15,20,23-24,29H,6,16-19,21-22H2,1-5H3,(H,36,38,39).

What are the key properties of 1-O-benzyl 4-O-tert-butyl 2-[1-[[4-[5-(3-ethyl-2-oxoimidazolidin-1-yl)benzimidazol-1-yl]pyrimidin-2-yl]amino]ethyl]piperazine-1,4-dicarboxylate?

1-O-benzyl 4-O-tert-butyl 2-[1-[[4-[5-(3-ethyl-2-oxoimidazolidin-1-yl)benzimidazol-1-yl]pyrimidin-2-yl]amino]ethyl]piperazine-1,4-dicarboxylate has a molecular weight of 669.79 g/mol, XLogP of 5.14, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 1-O-benzyl 4-O-tert-butyl 2-[1-[[4-[5-(3-ethyl-2-oxoimidazolidin-1-yl)benzimidazol-1-yl]pyrimidin-2-yl]amino]ethyl]piperazine-1,4-dicarboxylate is sourced from PubChem (CID 18354378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).