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

C37H43F2N5O4 — CID 67143590

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

tert-butyl N-[(1R)-2-[3-[(2,6-difluorophenyl)methyl]-4-methyl-2,6-dioxo-5-[4-(2-phenylethyl)piperazin-1-yl]pyrimidin-1-yl]-1-phenylethyl]carbamate (PubChem CID 67143590) has the molecular formula C37H43F2N5O4 and a molecular weight of 659.78 g/mol. Its IUPAC name is tert-butyl N-[(1R)-2-[3-[(2,6-difluorophenyl)methyl]-4-methyl-2,6-dioxo-5-[4-(2-phenylethyl)piperazin-1-yl]pyrimidin-1-yl]-1-phenylethyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[(1R)-2-[3-[(2,6-difluorophenyl)methyl]-4-methyl-2,6-dioxo-5-[4-(2-phenylethyl)piperazin-1-yl]pyrimidin-1-yl]-1-phenylethyl]carbamate
• PubChem CID: 67143590
• Molecular Formula: C37H43F2N5O4
• Molecular Weight: 659.78 g/mol
• Exact Mass: 659.33
• IUPAC Name: tert-butyl N-[(1R)-2-[3-[(2,6-difluorophenyl)methyl]-4-methyl-2,6-dioxo-5-[4-(2-phenylethyl)piperazin-1-yl]pyrimidin-1-yl]-1-phenylethyl]carbamate
• SMILES: Cc1c(N2CCN(CCc3ccccc3)CC2)c(=O)n(C[C@H](NC(=O)OC(C)(C)C)c2ccccc2)c(=O)n1Cc1c(F)cccc1F
• InChI: InChI=1S/C37H43F2N5O4/c1-26-33(42-22-20-41(21-23-42)19-18-27-12-7-5-8-13-27)34(45)44(36(47)43(26)24-29-30(38)16-11-17-31(29)39)25-32(28-14-9-6-10-15-28)40-35(46)48-37(2,3)4/h5-17,32H,18-25H2,1-4H3,(H,40,46)/t32-/m0/s1
• InChIKey: DGSYWVXPZACQPY-YTTGMZPUSA-N
• XLogP: 5.28
• TPSA: 88.81 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	659.78
LogP ≤ 5	5.28
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of tert-butyl N-[(1R)-2-[3-[(2,6-difluorophenyl)methyl]-4-methyl-2,6-dioxo-5-[4-(2-phenylethyl)piperazin-1-yl]pyrimidin-1-yl]-1-phenylethyl]carbamate (CID 67143590) is tert-butyl N-[(1R)-2-[3-[(2,6-difluorophenyl)methyl]-4-methyl-2,6-dioxo-5-[4-(2-phenylethyl)piperazin-1-yl]pyrimidin-1-yl]-1-phenylethyl]carbamate.

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

The canonical SMILES for tert-butyl N-[(1R)-2-[3-[(2,6-difluorophenyl)methyl]-4-methyl-2,6-dioxo-5-[4-(2-phenylethyl)piperazin-1-yl]pyrimidin-1-yl]-1-phenylethyl]carbamate is Cc1c(N2CCN(CCc3ccccc3)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]-4-methyl-2,6-dioxo-5-[4-(2-phenylethyl)piperazin-1-yl]pyrimidin-1-yl]-1-phenylethyl]carbamate?

The InChIKey is DGSYWVXPZACQPY-YTTGMZPUSA-N. The full InChI is InChI=1S/C37H43F2N5O4/c1-26-33(42-22-20-41(21-23-42)19-18-27-12-7-5-8-13-27)34(45)44(36(47)43(26)24-29-30(38)16-11-17-31(29)39)25-32(28-14-9-6-10-15-28)40-35(46)48-37(2,3)4/h5-17,32H,18-25H2,1-4H3,(H,40,46)/t32-/m0/s1.

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

tert-butyl N-[(1R)-2-[3-[(2,6-difluorophenyl)methyl]-4-methyl-2,6-dioxo-5-[4-(2-phenylethyl)piperazin-1-yl]pyrimidin-1-yl]-1-phenylethyl]carbamate has a molecular weight of 659.78 g/mol, XLogP of 5.28, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(1R)-2-[3-[(2,6-difluorophenyl)methyl]-4-methyl-2,6-dioxo-5-[4-(2-phenylethyl)piperazin-1-yl]pyrimidin-1-yl]-1-phenylethyl]carbamate is sourced from PubChem (CID 67143590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).