5-(2-chloro-3-methoxyphenyl)-1-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-3-[(2R)-2-(4-hydroxybutylamino)-4-methylpentyl]pyrimidine-2,4-dione

C29H34ClF4N3O4 — CID 142779104

About 5-(2-chloro-3-methoxyphenyl)-1-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-3-[(2R)-2-(4-hydroxybutylamino)-4-methylpentyl]pyrimidine-2,4-dione

5-(2-chloro-3-methoxyphenyl)-1-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-3-[(2R)-2-(4-hydroxybutylamino)-4-methylpentyl]pyrimidine-2,4-dione (PubChem CID 142779104) has the molecular formula C29H34ClF4N3O4 and a molecular weight of 600.05 g/mol. Its IUPAC name is 5-(2-chloro-3-methoxyphenyl)-1-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-3-[(2R)-2-(4-hydroxybutylamino)-4-methylpentyl]pyrimidine-2,4-dione.

Molecular Properties

• Compound Name: 5-(2-chloro-3-methoxyphenyl)-1-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-3-[(2R)-2-(4-hydroxybutylamino)-4-methylpentyl]pyrimidine-2,4-dione
• PubChem CID: 142779104
• Molecular Formula: C29H34ClF4N3O4
• Molecular Weight: 600.05 g/mol
• Exact Mass: 599.22
• IUPAC Name: 5-(2-chloro-3-methoxyphenyl)-1-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-3-[(2R)-2-(4-hydroxybutylamino)-4-methylpentyl]pyrimidine-2,4-dione
• SMILES: COc1cccc(-c2cn(Cc3c(F)cccc3C(F)(F)F)c(=O)n(C[C@@H](CC(C)C)NCCCCO)c2=O)c1Cl
• InChI: InChI=1S/C29H34ClF4N3O4/c1-18(2)14-19(35-12-4-5-13-38)15-37-27(39)21(20-8-6-11-25(41-3)26(20)30)16-36(28(37)40)17-22-23(29(32,33)34)9-7-10-24(22)31/h6-11,16,18-19,35,38H,4-5,12-15,17H2,1-3H3/t19-/m1/s1
• InChIKey: VTCUTILNTDPEGT-LJQANCHMSA-N
• XLogP: 5.32
• TPSA: 85.49 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	600.05
LogP ≤ 5	5.32
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-(2-chloro-3-methoxyphenyl)-1-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-3-[(2R)-2-(4-hydroxybutylamino)-4-methylpentyl]pyrimidine-2,4-dione?

The IUPAC name of 5-(2-chloro-3-methoxyphenyl)-1-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-3-[(2R)-2-(4-hydroxybutylamino)-4-methylpentyl]pyrimidine-2,4-dione (CID 142779104) is 5-(2-chloro-3-methoxyphenyl)-1-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-3-[(2R)-2-(4-hydroxybutylamino)-4-methylpentyl]pyrimidine-2,4-dione.

What is the SMILES notation for 5-(2-chloro-3-methoxyphenyl)-1-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-3-[(2R)-2-(4-hydroxybutylamino)-4-methylpentyl]pyrimidine-2,4-dione?

The canonical SMILES for 5-(2-chloro-3-methoxyphenyl)-1-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-3-[(2R)-2-(4-hydroxybutylamino)-4-methylpentyl]pyrimidine-2,4-dione is COc1cccc(-c2cn(Cc3c(F)cccc3C(F)(F)F)c(=O)n(C[C@@H](CC(C)C)NCCCCO)c2=O)c1Cl.

What is the InChIKey of 5-(2-chloro-3-methoxyphenyl)-1-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-3-[(2R)-2-(4-hydroxybutylamino)-4-methylpentyl]pyrimidine-2,4-dione?

The InChIKey is VTCUTILNTDPEGT-LJQANCHMSA-N. The full InChI is InChI=1S/C29H34ClF4N3O4/c1-18(2)14-19(35-12-4-5-13-38)15-37-27(39)21(20-8-6-11-25(41-3)26(20)30)16-36(28(37)40)17-22-23(29(32,33)34)9-7-10-24(22)31/h6-11,16,18-19,35,38H,4-5,12-15,17H2,1-3H3/t19-/m1/s1.

What are the key properties of 5-(2-chloro-3-methoxyphenyl)-1-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-3-[(2R)-2-(4-hydroxybutylamino)-4-methylpentyl]pyrimidine-2,4-dione?

5-(2-chloro-3-methoxyphenyl)-1-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-3-[(2R)-2-(4-hydroxybutylamino)-4-methylpentyl]pyrimidine-2,4-dione has a molecular weight of 600.05 g/mol, XLogP of 5.32, 13 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(2-chloro-3-methoxyphenyl)-1-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-3-[(2R)-2-(4-hydroxybutylamino)-4-methylpentyl]pyrimidine-2,4-dione is sourced from PubChem (CID 142779104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).