[2-[[1-[1-[(4-fluorophenyl)methyl]-5,6-dihydrobenzimidazol-2-yl]piperidin-4-yl]-methylamino]-6-oxopyrimidin-1-yl]methyl 2,2,3,3,5,5-hexamethylhexanoate

C37H51FN6O3 — CID 166690912

About [2-[[1-[1-[(4-fluorophenyl)methyl]-5,6-dihydrobenzimidazol-2-yl]piperidin-4-yl]-methylamino]-6-oxopyrimidin-1-yl]methyl 2,2,3,3,5,5-hexamethylhexanoate

[2-[[1-[1-[(4-fluorophenyl)methyl]-5,6-dihydrobenzimidazol-2-yl]piperidin-4-yl]-methylamino]-6-oxopyrimidin-1-yl]methyl 2,2,3,3,5,5-hexamethylhexanoate (PubChem CID 166690912) has the molecular formula C37H51FN6O3 and a molecular weight of 646.85 g/mol. Its IUPAC name is [2-[[1-[1-[(4-fluorophenyl)methyl]-5,6-dihydrobenzimidazol-2-yl]piperidin-4-yl]-methylamino]-6-oxopyrimidin-1-yl]methyl 2,2,3,3,5,5-hexamethylhexanoate.

Molecular Properties

• Compound Name: [2-[[1-[1-[(4-fluorophenyl)methyl]-5,6-dihydrobenzimidazol-2-yl]piperidin-4-yl]-methylamino]-6-oxopyrimidin-1-yl]methyl 2,2,3,3,5,5-hexamethylhexanoate
• PubChem CID: 166690912
• Molecular Formula: C37H51FN6O3
• Molecular Weight: 646.85 g/mol
• Exact Mass: 646.40
• IUPAC Name: [2-[[1-[1-[(4-fluorophenyl)methyl]-5,6-dihydrobenzimidazol-2-yl]piperidin-4-yl]-methylamino]-6-oxopyrimidin-1-yl]methyl 2,2,3,3,5,5-hexamethylhexanoate
• SMILES: CN(c1nccc(=O)n1COC(=O)C(C)(C)C(C)(C)CC(C)(C)C)C1CCN(c2nc3c(n2Cc2ccc(F)cc2)=CCCC=3)CC1
• InChI: InChI=1S/C37H51FN6O3/c1-35(2,3)24-36(4,5)37(6,7)32(46)47-25-44-31(45)17-20-39-33(44)41(8)28-18-21-42(22-19-28)34-40-29-11-9-10-12-30(29)43(34)23-26-13-15-27(38)16-14-26/h11-17,20,28H,9-10,18-19,21-25H2,1-8H3
• InChIKey: XDNBPLQRJVKOEL-UHFFFAOYSA-N
• XLogP: 5.08
• TPSA: 85.49 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	646.85
LogP ≤ 5	5.08
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of [2-[[1-[1-[(4-fluorophenyl)methyl]-5,6-dihydrobenzimidazol-2-yl]piperidin-4-yl]-methylamino]-6-oxopyrimidin-1-yl]methyl 2,2,3,3,5,5-hexamethylhexanoate?

The IUPAC name of [2-[[1-[1-[(4-fluorophenyl)methyl]-5,6-dihydrobenzimidazol-2-yl]piperidin-4-yl]-methylamino]-6-oxopyrimidin-1-yl]methyl 2,2,3,3,5,5-hexamethylhexanoate (CID 166690912) is [2-[[1-[1-[(4-fluorophenyl)methyl]-5,6-dihydrobenzimidazol-2-yl]piperidin-4-yl]-methylamino]-6-oxopyrimidin-1-yl]methyl 2,2,3,3,5,5-hexamethylhexanoate.

What is the SMILES notation for [2-[[1-[1-[(4-fluorophenyl)methyl]-5,6-dihydrobenzimidazol-2-yl]piperidin-4-yl]-methylamino]-6-oxopyrimidin-1-yl]methyl 2,2,3,3,5,5-hexamethylhexanoate?

The canonical SMILES for [2-[[1-[1-[(4-fluorophenyl)methyl]-5,6-dihydrobenzimidazol-2-yl]piperidin-4-yl]-methylamino]-6-oxopyrimidin-1-yl]methyl 2,2,3,3,5,5-hexamethylhexanoate is CN(c1nccc(=O)n1COC(=O)C(C)(C)C(C)(C)CC(C)(C)C)C1CCN(c2nc3c(n2Cc2ccc(F)cc2)=CCCC=3)CC1.

What is the InChIKey of [2-[[1-[1-[(4-fluorophenyl)methyl]-5,6-dihydrobenzimidazol-2-yl]piperidin-4-yl]-methylamino]-6-oxopyrimidin-1-yl]methyl 2,2,3,3,5,5-hexamethylhexanoate?

The InChIKey is XDNBPLQRJVKOEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H51FN6O3/c1-35(2,3)24-36(4,5)37(6,7)32(46)47-25-44-31(45)17-20-39-33(44)41(8)28-18-21-42(22-19-28)34-40-29-11-9-10-12-30(29)43(34)23-26-13-15-27(38)16-14-26/h11-17,20,28H,9-10,18-19,21-25H2,1-8H3.

What are the key properties of [2-[[1-[1-[(4-fluorophenyl)methyl]-5,6-dihydrobenzimidazol-2-yl]piperidin-4-yl]-methylamino]-6-oxopyrimidin-1-yl]methyl 2,2,3,3,5,5-hexamethylhexanoate?

[2-[[1-[1-[(4-fluorophenyl)methyl]-5,6-dihydrobenzimidazol-2-yl]piperidin-4-yl]-methylamino]-6-oxopyrimidin-1-yl]methyl 2,2,3,3,5,5-hexamethylhexanoate has a molecular weight of 646.85 g/mol, XLogP of 5.08, 10 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[[1-[1-[(4-fluorophenyl)methyl]-5,6-dihydrobenzimidazol-2-yl]piperidin-4-yl]-methylamino]-6-oxopyrimidin-1-yl]methyl 2,2,3,3,5,5-hexamethylhexanoate is sourced from PubChem (CID 166690912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).