butyl 4-[5-[[(1R)-1-dibenzofuran-2-ylethyl]amino]-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-6-oxopyrimidin-2-yl]piperazine-1-carboxylate

C33H41N5O6 — CID 175993501

About butyl 4-[5-[[(1R)-1-dibenzofuran-2-ylethyl]amino]-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-6-oxopyrimidin-2-yl]piperazine-1-carboxylate

butyl 4-[5-[[(1R)-1-dibenzofuran-2-ylethyl]amino]-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-6-oxopyrimidin-2-yl]piperazine-1-carboxylate (PubChem CID 175993501) has the molecular formula C33H41N5O6 and a molecular weight of 603.72 g/mol. Its IUPAC name is butyl 4-[5-[[(1R)-1-dibenzofuran-2-ylethyl]amino]-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-6-oxopyrimidin-2-yl]piperazine-1-carboxylate.

Molecular Properties

• Compound Name: butyl 4-[5-[[(1R)-1-dibenzofuran-2-ylethyl]amino]-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-6-oxopyrimidin-2-yl]piperazine-1-carboxylate
• PubChem CID: 175993501
• Molecular Formula: C33H41N5O6
• Molecular Weight: 603.72 g/mol
• Exact Mass: 603.31
• IUPAC Name: butyl 4-[5-[[(1R)-1-dibenzofuran-2-ylethyl]amino]-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-6-oxopyrimidin-2-yl]piperazine-1-carboxylate
• SMILES: CCCCOC(=O)N1CCN(c2ncc(N[C@H](C)c3ccc4oc5ccccc5c4c3)c(=O)n2CC(=O)OC(C)(C)C)CC1
• InChI: InChI=1S/C33H41N5O6/c1-6-7-18-42-32(41)37-16-14-36(15-17-37)31-34-20-26(30(40)38(31)21-29(39)44-33(3,4)5)35-22(2)23-12-13-28-25(19-23)24-10-8-9-11-27(24)43-28/h8-13,19-20,22,35H,6-7,14-18,21H2,1-5H3/t22-/m1/s1
• InChIKey: NZGKYWWXZSHXFW-JOCHJYFZSA-N
• XLogP: 5.72
• TPSA: 119.14 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	603.72
LogP ≤ 5	5.72
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of butyl 4-[5-[[(1R)-1-dibenzofuran-2-ylethyl]amino]-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-6-oxopyrimidin-2-yl]piperazine-1-carboxylate?

The IUPAC name of butyl 4-[5-[[(1R)-1-dibenzofuran-2-ylethyl]amino]-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-6-oxopyrimidin-2-yl]piperazine-1-carboxylate (CID 175993501) is butyl 4-[5-[[(1R)-1-dibenzofuran-2-ylethyl]amino]-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-6-oxopyrimidin-2-yl]piperazine-1-carboxylate.

What is the SMILES notation for butyl 4-[5-[[(1R)-1-dibenzofuran-2-ylethyl]amino]-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-6-oxopyrimidin-2-yl]piperazine-1-carboxylate?

The canonical SMILES for butyl 4-[5-[[(1R)-1-dibenzofuran-2-ylethyl]amino]-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-6-oxopyrimidin-2-yl]piperazine-1-carboxylate is CCCCOC(=O)N1CCN(c2ncc(N[C@H](C)c3ccc4oc5ccccc5c4c3)c(=O)n2CC(=O)OC(C)(C)C)CC1.

What is the InChIKey of butyl 4-[5-[[(1R)-1-dibenzofuran-2-ylethyl]amino]-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-6-oxopyrimidin-2-yl]piperazine-1-carboxylate?

The InChIKey is NZGKYWWXZSHXFW-JOCHJYFZSA-N. The full InChI is InChI=1S/C33H41N5O6/c1-6-7-18-42-32(41)37-16-14-36(15-17-37)31-34-20-26(30(40)38(31)21-29(39)44-33(3,4)5)35-22(2)23-12-13-28-25(19-23)24-10-8-9-11-27(24)43-28/h8-13,19-20,22,35H,6-7,14-18,21H2,1-5H3/t22-/m1/s1.

What are the key properties of butyl 4-[5-[[(1R)-1-dibenzofuran-2-ylethyl]amino]-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-6-oxopyrimidin-2-yl]piperazine-1-carboxylate?

butyl 4-[5-[[(1R)-1-dibenzofuran-2-ylethyl]amino]-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-6-oxopyrimidin-2-yl]piperazine-1-carboxylate has a molecular weight of 603.72 g/mol, XLogP of 5.72, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for butyl 4-[5-[[(1R)-1-dibenzofuran-2-ylethyl]amino]-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-6-oxopyrimidin-2-yl]piperazine-1-carboxylate is sourced from PubChem (CID 175993501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).