[2-[[1-[1-[(4-fluorophenyl)methyl]-5,6-dihydrobenzimidazol-2-yl]piperidin-4-yl]-methylamino]-6-oxopyrimidin-1-yl]methyl 2-[(2-aminoacetyl)amino]acetate

C29H35FN8O4 — CID 159642017

About [2-[[1-[1-[(4-fluorophenyl)methyl]-5,6-dihydrobenzimidazol-2-yl]piperidin-4-yl]-methylamino]-6-oxopyrimidin-1-yl]methyl 2-[(2-aminoacetyl)amino]acetate

[2-[[1-[1-[(4-fluorophenyl)methyl]-5,6-dihydrobenzimidazol-2-yl]piperidin-4-yl]-methylamino]-6-oxopyrimidin-1-yl]methyl 2-[(2-aminoacetyl)amino]acetate (PubChem CID 159642017) has the molecular formula C29H35FN8O4 and a molecular weight of 578.65 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-aminoacetyl)amino]acetate.

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-aminoacetyl)amino]acetate
• PubChem CID: 159642017
• Molecular Formula: C29H35FN8O4
• Molecular Weight: 578.65 g/mol
• Exact Mass: 578.28
• IUPAC Name: [2-[[1-[1-[(4-fluorophenyl)methyl]-5,6-dihydrobenzimidazol-2-yl]piperidin-4-yl]-methylamino]-6-oxopyrimidin-1-yl]methyl 2-[(2-aminoacetyl)amino]acetate
• SMILES: CN(c1nccc(=O)n1COC(=O)CNC(=O)CN)C1CCN(c2nc3c(n2Cc2ccc(F)cc2)=CCCC=3)CC1
• InChI: InChI=1S/C29H35FN8O4/c1-35(28-32-13-10-26(40)38(28)19-42-27(41)17-33-25(39)16-31)22-11-14-36(15-12-22)29-34-23-4-2-3-5-24(23)37(29)18-20-6-8-21(30)9-7-20/h4-10,13,22H,2-3,11-12,14-19,31H2,1H3,(H,33,39)
• InChIKey: MQMBGTILSKSDHZ-UHFFFAOYSA-N
• XLogP: -0.34
• TPSA: 140.61 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	578.65
LogP ≤ 5	-0.34
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

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-aminoacetyl)amino]acetate?

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-aminoacetyl)amino]acetate (CID 159642017) is [2-[[1-[1-[(4-fluorophenyl)methyl]-5,6-dihydrobenzimidazol-2-yl]piperidin-4-yl]-methylamino]-6-oxopyrimidin-1-yl]methyl 2-[(2-aminoacetyl)amino]acetate.

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-aminoacetyl)amino]acetate?

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-aminoacetyl)amino]acetate is CN(c1nccc(=O)n1COC(=O)CNC(=O)CN)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-aminoacetyl)amino]acetate?

The InChIKey is MQMBGTILSKSDHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35FN8O4/c1-35(28-32-13-10-26(40)38(28)19-42-27(41)17-33-25(39)16-31)22-11-14-36(15-12-22)29-34-23-4-2-3-5-24(23)37(29)18-20-6-8-21(30)9-7-20/h4-10,13,22H,2-3,11-12,14-19,31H2,1H3,(H,33,39).

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-aminoacetyl)amino]acetate?

[2-[[1-[1-[(4-fluorophenyl)methyl]-5,6-dihydrobenzimidazol-2-yl]piperidin-4-yl]-methylamino]-6-oxopyrimidin-1-yl]methyl 2-[(2-aminoacetyl)amino]acetate has a molecular weight of 578.65 g/mol, XLogP of -0.34, 10 rotatable bonds, 2 hydrogen bond donors, and 11 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-aminoacetyl)amino]acetate is sourced from PubChem (CID 159642017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).