tert-butyl N-[2-[5-(2-fluorophenyl)-3-[(2-methoxyphenyl)methyl]-4-methyl-2,6-dioxopyrimidin-1-yl]-1-phenylethyl]carbamate

C32H34FN3O5 — CID 22507035

About tert-butyl N-[2-[5-(2-fluorophenyl)-3-[(2-methoxyphenyl)methyl]-4-methyl-2,6-dioxopyrimidin-1-yl]-1-phenylethyl]carbamate

tert-butyl N-[2-[5-(2-fluorophenyl)-3-[(2-methoxyphenyl)methyl]-4-methyl-2,6-dioxopyrimidin-1-yl]-1-phenylethyl]carbamate (PubChem CID 22507035) has the molecular formula C32H34FN3O5 and a molecular weight of 559.64 g/mol. Its IUPAC name is tert-butyl N-[2-[5-(2-fluorophenyl)-3-[(2-methoxyphenyl)methyl]-4-methyl-2,6-dioxopyrimidin-1-yl]-1-phenylethyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[2-[5-(2-fluorophenyl)-3-[(2-methoxyphenyl)methyl]-4-methyl-2,6-dioxopyrimidin-1-yl]-1-phenylethyl]carbamate
• PubChem CID: 22507035
• Molecular Formula: C32H34FN3O5
• Molecular Weight: 559.64 g/mol
• Exact Mass: 559.25
• IUPAC Name: tert-butyl N-[2-[5-(2-fluorophenyl)-3-[(2-methoxyphenyl)methyl]-4-methyl-2,6-dioxopyrimidin-1-yl]-1-phenylethyl]carbamate
• SMILES: COc1ccccc1Cn1c(C)c(-c2ccccc2F)c(=O)n(CC(NC(=O)OC(C)(C)C)c2ccccc2)c1=O
• InChI: InChI=1S/C32H34FN3O5/c1-21-28(24-16-10-11-17-25(24)33)29(37)36(31(39)35(21)19-23-15-9-12-18-27(23)40-5)20-26(22-13-7-6-8-14-22)34-30(38)41-32(2,3)4/h6-18,26H,19-20H2,1-5H3,(H,34,38)
• InChIKey: DXNMZNRCXMHWRZ-UHFFFAOYSA-N
• XLogP: 5.45
• TPSA: 91.56 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	559.64
LogP ≤ 5	5.45
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[5-(2-fluorophenyl)-3-[(2-methoxyphenyl)methyl]-4-methyl-2,6-dioxopyrimidin-1-yl]-1-phenylethyl]carbamate?

The IUPAC name of tert-butyl N-[2-[5-(2-fluorophenyl)-3-[(2-methoxyphenyl)methyl]-4-methyl-2,6-dioxopyrimidin-1-yl]-1-phenylethyl]carbamate (CID 22507035) is tert-butyl N-[2-[5-(2-fluorophenyl)-3-[(2-methoxyphenyl)methyl]-4-methyl-2,6-dioxopyrimidin-1-yl]-1-phenylethyl]carbamate.

What is the SMILES notation for tert-butyl N-[2-[5-(2-fluorophenyl)-3-[(2-methoxyphenyl)methyl]-4-methyl-2,6-dioxopyrimidin-1-yl]-1-phenylethyl]carbamate?

The canonical SMILES for tert-butyl N-[2-[5-(2-fluorophenyl)-3-[(2-methoxyphenyl)methyl]-4-methyl-2,6-dioxopyrimidin-1-yl]-1-phenylethyl]carbamate is COc1ccccc1Cn1c(C)c(-c2ccccc2F)c(=O)n(CC(NC(=O)OC(C)(C)C)c2ccccc2)c1=O.

What is the InChIKey of tert-butyl N-[2-[5-(2-fluorophenyl)-3-[(2-methoxyphenyl)methyl]-4-methyl-2,6-dioxopyrimidin-1-yl]-1-phenylethyl]carbamate?

The InChIKey is DXNMZNRCXMHWRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H34FN3O5/c1-21-28(24-16-10-11-17-25(24)33)29(37)36(31(39)35(21)19-23-15-9-12-18-27(23)40-5)20-26(22-13-7-6-8-14-22)34-30(38)41-32(2,3)4/h6-18,26H,19-20H2,1-5H3,(H,34,38).

What are the key properties of tert-butyl N-[2-[5-(2-fluorophenyl)-3-[(2-methoxyphenyl)methyl]-4-methyl-2,6-dioxopyrimidin-1-yl]-1-phenylethyl]carbamate?

tert-butyl N-[2-[5-(2-fluorophenyl)-3-[(2-methoxyphenyl)methyl]-4-methyl-2,6-dioxopyrimidin-1-yl]-1-phenylethyl]carbamate has a molecular weight of 559.64 g/mol, XLogP of 5.45, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[2-[5-(2-fluorophenyl)-3-[(2-methoxyphenyl)methyl]-4-methyl-2,6-dioxopyrimidin-1-yl]-1-phenylethyl]carbamate is sourced from PubChem (CID 22507035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).