6-[[3-(4-chlorophenyl)-2-methyl-1-[3-(trifluoromethoxy)phenoxy]propyl]amino]-3-(2-methoxyethyl)-1,5-dimethylpyrimidine-2,4-dione

C26H29ClF3N3O5 — CID 130445306

About 6-[[3-(4-chlorophenyl)-2-methyl-1-[3-(trifluoromethoxy)phenoxy]propyl]amino]-3-(2-methoxyethyl)-1,5-dimethylpyrimidine-2,4-dione

6-[[3-(4-chlorophenyl)-2-methyl-1-[3-(trifluoromethoxy)phenoxy]propyl]amino]-3-(2-methoxyethyl)-1,5-dimethylpyrimidine-2,4-dione (PubChem CID 130445306) has the molecular formula C26H29ClF3N3O5 and a molecular weight of 555.98 g/mol. Its IUPAC name is 6-[[3-(4-chlorophenyl)-2-methyl-1-[3-(trifluoromethoxy)phenoxy]propyl]amino]-3-(2-methoxyethyl)-1,5-dimethylpyrimidine-2,4-dione.

Molecular Properties

• Compound Name: 6-[[3-(4-chlorophenyl)-2-methyl-1-[3-(trifluoromethoxy)phenoxy]propyl]amino]-3-(2-methoxyethyl)-1,5-dimethylpyrimidine-2,4-dione
• PubChem CID: 130445306
• Molecular Formula: C26H29ClF3N3O5
• Molecular Weight: 555.98 g/mol
• Exact Mass: 555.17
• IUPAC Name: 6-[[3-(4-chlorophenyl)-2-methyl-1-[3-(trifluoromethoxy)phenoxy]propyl]amino]-3-(2-methoxyethyl)-1,5-dimethylpyrimidine-2,4-dione
• SMILES: COCCn1c(=O)c(C)c(NC(Oc2cccc(OC(F)(F)F)c2)C(C)Cc2ccc(Cl)cc2)n(C)c1=O
• InChI: InChI=1S/C26H29ClF3N3O5/c1-16(14-18-8-10-19(27)11-9-18)23(37-20-6-5-7-21(15-20)38-26(28,29)30)31-22-17(2)24(34)33(12-13-36-4)25(35)32(22)3/h5-11,15-16,23,31H,12-14H2,1-4H3
• InChIKey: BRICBVXRTHEHPB-UHFFFAOYSA-N
• XLogP: 4.75
• TPSA: 83.72 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	555.98
LogP ≤ 5	4.75
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-[[3-(4-chlorophenyl)-2-methyl-1-[3-(trifluoromethoxy)phenoxy]propyl]amino]-3-(2-methoxyethyl)-1,5-dimethylpyrimidine-2,4-dione?

The IUPAC name of 6-[[3-(4-chlorophenyl)-2-methyl-1-[3-(trifluoromethoxy)phenoxy]propyl]amino]-3-(2-methoxyethyl)-1,5-dimethylpyrimidine-2,4-dione (CID 130445306) is 6-[[3-(4-chlorophenyl)-2-methyl-1-[3-(trifluoromethoxy)phenoxy]propyl]amino]-3-(2-methoxyethyl)-1,5-dimethylpyrimidine-2,4-dione.

What is the SMILES notation for 6-[[3-(4-chlorophenyl)-2-methyl-1-[3-(trifluoromethoxy)phenoxy]propyl]amino]-3-(2-methoxyethyl)-1,5-dimethylpyrimidine-2,4-dione?

The canonical SMILES for 6-[[3-(4-chlorophenyl)-2-methyl-1-[3-(trifluoromethoxy)phenoxy]propyl]amino]-3-(2-methoxyethyl)-1,5-dimethylpyrimidine-2,4-dione is COCCn1c(=O)c(C)c(NC(Oc2cccc(OC(F)(F)F)c2)C(C)Cc2ccc(Cl)cc2)n(C)c1=O.

What is the InChIKey of 6-[[3-(4-chlorophenyl)-2-methyl-1-[3-(trifluoromethoxy)phenoxy]propyl]amino]-3-(2-methoxyethyl)-1,5-dimethylpyrimidine-2,4-dione?

The InChIKey is BRICBVXRTHEHPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29ClF3N3O5/c1-16(14-18-8-10-19(27)11-9-18)23(37-20-6-5-7-21(15-20)38-26(28,29)30)31-22-17(2)24(34)33(12-13-36-4)25(35)32(22)3/h5-11,15-16,23,31H,12-14H2,1-4H3.

What are the key properties of 6-[[3-(4-chlorophenyl)-2-methyl-1-[3-(trifluoromethoxy)phenoxy]propyl]amino]-3-(2-methoxyethyl)-1,5-dimethylpyrimidine-2,4-dione?

6-[[3-(4-chlorophenyl)-2-methyl-1-[3-(trifluoromethoxy)phenoxy]propyl]amino]-3-(2-methoxyethyl)-1,5-dimethylpyrimidine-2,4-dione has a molecular weight of 555.98 g/mol, XLogP of 4.75, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[[3-(4-chlorophenyl)-2-methyl-1-[3-(trifluoromethoxy)phenoxy]propyl]amino]-3-(2-methoxyethyl)-1,5-dimethylpyrimidine-2,4-dione is sourced from PubChem (CID 130445306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).