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

C31H31F2N3O5 — CID 71047299

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

tert-butyl N-[(1R)-2-[3-[(2,6-difluorophenyl)methyl]-5-(4-hydroxyphenyl)-4-methyl-2,6-dioxopyrimidin-1-yl]-1-phenylethyl]carbamate (PubChem CID 71047299) has the molecular formula C31H31F2N3O5 and a molecular weight of 563.60 g/mol. Its IUPAC name is tert-butyl N-[(1R)-2-[3-[(2,6-difluorophenyl)methyl]-5-(4-hydroxyphenyl)-4-methyl-2,6-dioxopyrimidin-1-yl]-1-phenylethyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[(1R)-2-[3-[(2,6-difluorophenyl)methyl]-5-(4-hydroxyphenyl)-4-methyl-2,6-dioxopyrimidin-1-yl]-1-phenylethyl]carbamate
• PubChem CID: 71047299
• Molecular Formula: C31H31F2N3O5
• Molecular Weight: 563.60 g/mol
• Exact Mass: 563.22
• IUPAC Name: tert-butyl N-[(1R)-2-[3-[(2,6-difluorophenyl)methyl]-5-(4-hydroxyphenyl)-4-methyl-2,6-dioxopyrimidin-1-yl]-1-phenylethyl]carbamate
• SMILES: Cc1c(-c2ccc(O)cc2)c(=O)n(C[C@H](NC(=O)OC(C)(C)C)c2ccccc2)c(=O)n1Cc1c(F)cccc1F
• InChI: InChI=1S/C31H31F2N3O5/c1-19-27(21-13-15-22(37)16-14-21)28(38)36(30(40)35(19)17-23-24(32)11-8-12-25(23)33)18-26(20-9-6-5-7-10-20)34-29(39)41-31(2,3)4/h5-16,26,37H,17-18H2,1-4H3,(H,34,39)/t26-/m0/s1
• InChIKey: BTIYVQFXFHPFPE-SANMLTNESA-N
• XLogP: 5.28
• TPSA: 102.56 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	563.60
LogP ≤ 5	5.28
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of tert-butyl N-[(1R)-2-[3-[(2,6-difluorophenyl)methyl]-5-(4-hydroxyphenyl)-4-methyl-2,6-dioxopyrimidin-1-yl]-1-phenylethyl]carbamate (CID 71047299) is tert-butyl N-[(1R)-2-[3-[(2,6-difluorophenyl)methyl]-5-(4-hydroxyphenyl)-4-methyl-2,6-dioxopyrimidin-1-yl]-1-phenylethyl]carbamate.

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

The canonical SMILES for tert-butyl N-[(1R)-2-[3-[(2,6-difluorophenyl)methyl]-5-(4-hydroxyphenyl)-4-methyl-2,6-dioxopyrimidin-1-yl]-1-phenylethyl]carbamate is Cc1c(-c2ccc(O)cc2)c(=O)n(C[C@H](NC(=O)OC(C)(C)C)c2ccccc2)c(=O)n1Cc1c(F)cccc1F.

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

The InChIKey is BTIYVQFXFHPFPE-SANMLTNESA-N. The full InChI is InChI=1S/C31H31F2N3O5/c1-19-27(21-13-15-22(37)16-14-21)28(38)36(30(40)35(19)17-23-24(32)11-8-12-25(23)33)18-26(20-9-6-5-7-10-20)34-29(39)41-31(2,3)4/h5-16,26,37H,17-18H2,1-4H3,(H,34,39)/t26-/m0/s1.

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

tert-butyl N-[(1R)-2-[3-[(2,6-difluorophenyl)methyl]-5-(4-hydroxyphenyl)-4-methyl-2,6-dioxopyrimidin-1-yl]-1-phenylethyl]carbamate has a molecular weight of 563.60 g/mol, XLogP of 5.28, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(1R)-2-[3-[(2,6-difluorophenyl)methyl]-5-(4-hydroxyphenyl)-4-methyl-2,6-dioxopyrimidin-1-yl]-1-phenylethyl]carbamate is sourced from PubChem (CID 71047299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).