[1-cyclohexyl-2-[3-[(2,6-difluorophenyl)methyl]-5-(2-fluoro-3-methoxyphenyl)-4-methyl-2,6-dioxopyrimidin-1-yl]ethyl]-propylcarbamic acid

C31H36F3N3O5 — CID 69141806

About [1-cyclohexyl-2-[3-[(2,6-difluorophenyl)methyl]-5-(2-fluoro-3-methoxyphenyl)-4-methyl-2,6-dioxopyrimidin-1-yl]ethyl]-propylcarbamic acid

[1-cyclohexyl-2-[3-[(2,6-difluorophenyl)methyl]-5-(2-fluoro-3-methoxyphenyl)-4-methyl-2,6-dioxopyrimidin-1-yl]ethyl]-propylcarbamic acid (PubChem CID 69141806) has the molecular formula C31H36F3N3O5 and a molecular weight of 587.64 g/mol. Its IUPAC name is [1-cyclohexyl-2-[3-[(2,6-difluorophenyl)methyl]-5-(2-fluoro-3-methoxyphenyl)-4-methyl-2,6-dioxopyrimidin-1-yl]ethyl]-propylcarbamic acid.

Molecular Properties

• Compound Name: [1-cyclohexyl-2-[3-[(2,6-difluorophenyl)methyl]-5-(2-fluoro-3-methoxyphenyl)-4-methyl-2,6-dioxopyrimidin-1-yl]ethyl]-propylcarbamic acid
• PubChem CID: 69141806
• Molecular Formula: C31H36F3N3O5
• Molecular Weight: 587.64 g/mol
• Exact Mass: 587.26
• IUPAC Name: [1-cyclohexyl-2-[3-[(2,6-difluorophenyl)methyl]-5-(2-fluoro-3-methoxyphenyl)-4-methyl-2,6-dioxopyrimidin-1-yl]ethyl]-propylcarbamic acid
• SMILES: CCCN(C(=O)O)C(Cn1c(=O)c(-c2cccc(OC)c2F)c(C)n(Cc2c(F)cccc2F)c1=O)C1CCCCC1
• InChI: InChI=1S/C31H36F3N3O5/c1-4-16-35(31(40)41)25(20-10-6-5-7-11-20)18-37-29(38)27(21-12-8-15-26(42-3)28(21)34)19(2)36(30(37)39)17-22-23(32)13-9-14-24(22)33/h8-9,12-15,20,25H,4-7,10-11,16-18H2,1-3H3,(H,40,41)
• InChIKey: VXAGAVCOXKSMRH-UHFFFAOYSA-N
• XLogP: 5.80
• TPSA: 93.77 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	587.64
LogP ≤ 5	5.80
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of [1-cyclohexyl-2-[3-[(2,6-difluorophenyl)methyl]-5-(2-fluoro-3-methoxyphenyl)-4-methyl-2,6-dioxopyrimidin-1-yl]ethyl]-propylcarbamic acid?

The IUPAC name of [1-cyclohexyl-2-[3-[(2,6-difluorophenyl)methyl]-5-(2-fluoro-3-methoxyphenyl)-4-methyl-2,6-dioxopyrimidin-1-yl]ethyl]-propylcarbamic acid (CID 69141806) is [1-cyclohexyl-2-[3-[(2,6-difluorophenyl)methyl]-5-(2-fluoro-3-methoxyphenyl)-4-methyl-2,6-dioxopyrimidin-1-yl]ethyl]-propylcarbamic acid.

What is the SMILES notation for [1-cyclohexyl-2-[3-[(2,6-difluorophenyl)methyl]-5-(2-fluoro-3-methoxyphenyl)-4-methyl-2,6-dioxopyrimidin-1-yl]ethyl]-propylcarbamic acid?

The canonical SMILES for [1-cyclohexyl-2-[3-[(2,6-difluorophenyl)methyl]-5-(2-fluoro-3-methoxyphenyl)-4-methyl-2,6-dioxopyrimidin-1-yl]ethyl]-propylcarbamic acid is CCCN(C(=O)O)C(Cn1c(=O)c(-c2cccc(OC)c2F)c(C)n(Cc2c(F)cccc2F)c1=O)C1CCCCC1.

What is the InChIKey of [1-cyclohexyl-2-[3-[(2,6-difluorophenyl)methyl]-5-(2-fluoro-3-methoxyphenyl)-4-methyl-2,6-dioxopyrimidin-1-yl]ethyl]-propylcarbamic acid?

The InChIKey is VXAGAVCOXKSMRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H36F3N3O5/c1-4-16-35(31(40)41)25(20-10-6-5-7-11-20)18-37-29(38)27(21-12-8-15-26(42-3)28(21)34)19(2)36(30(37)39)17-22-23(32)13-9-14-24(22)33/h8-9,12-15,20,25H,4-7,10-11,16-18H2,1-3H3,(H,40,41).

What are the key properties of [1-cyclohexyl-2-[3-[(2,6-difluorophenyl)methyl]-5-(2-fluoro-3-methoxyphenyl)-4-methyl-2,6-dioxopyrimidin-1-yl]ethyl]-propylcarbamic acid?

[1-cyclohexyl-2-[3-[(2,6-difluorophenyl)methyl]-5-(2-fluoro-3-methoxyphenyl)-4-methyl-2,6-dioxopyrimidin-1-yl]ethyl]-propylcarbamic acid has a molecular weight of 587.64 g/mol, XLogP of 5.80, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [1-cyclohexyl-2-[3-[(2,6-difluorophenyl)methyl]-5-(2-fluoro-3-methoxyphenyl)-4-methyl-2,6-dioxopyrimidin-1-yl]ethyl]-propylcarbamic acid is sourced from PubChem (CID 69141806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).