3-[[4-[5-chloro-2-[[4-[(4-methoxyphenyl)methyl]morpholin-2-yl]methyl]-3-methylphenyl]pyrrolo[2,1-f][1,2,4]triazin-6-yl]methyl]-1-(2,2,2-trifluoroethyl)pyrimidine-2,4-dione

C33H32ClF3N6O4 — CID 170961072

About 3-[[4-[5-chloro-2-[[4-[(4-methoxyphenyl)methyl]morpholin-2-yl]methyl]-3-methylphenyl]pyrrolo[2,1-f][1,2,4]triazin-6-yl]methyl]-1-(2,2,2-trifluoroethyl)pyrimidine-2,4-dione

3-[[4-[5-chloro-2-[[4-[(4-methoxyphenyl)methyl]morpholin-2-yl]methyl]-3-methylphenyl]pyrrolo[2,1-f][1,2,4]triazin-6-yl]methyl]-1-(2,2,2-trifluoroethyl)pyrimidine-2,4-dione (PubChem CID 170961072) has the molecular formula C33H32ClF3N6O4 and a molecular weight of 669.10 g/mol. Its IUPAC name is 3-[[4-[5-chloro-2-[[4-[(4-methoxyphenyl)methyl]morpholin-2-yl]methyl]-3-methylphenyl]pyrrolo[2,1-f][1,2,4]triazin-6-yl]methyl]-1-(2,2,2-trifluoroethyl)pyrimidine-2,4-dione.

Molecular Properties

• Compound Name: 3-[[4-[5-chloro-2-[[4-[(4-methoxyphenyl)methyl]morpholin-2-yl]methyl]-3-methylphenyl]pyrrolo[2,1-f][1,2,4]triazin-6-yl]methyl]-1-(2,2,2-trifluoroethyl)pyrimidine-2,4-dione
• PubChem CID: 170961072
• Molecular Formula: C33H32ClF3N6O4
• Molecular Weight: 669.10 g/mol
• Exact Mass: 668.21
• IUPAC Name: 3-[[4-[5-chloro-2-[[4-[(4-methoxyphenyl)methyl]morpholin-2-yl]methyl]-3-methylphenyl]pyrrolo[2,1-f][1,2,4]triazin-6-yl]methyl]-1-(2,2,2-trifluoroethyl)pyrimidine-2,4-dione
• SMILES: COc1ccc(CN2CCOC(Cc3c(C)cc(Cl)cc3-c3ncnn4cc(Cn5c(=O)ccn(CC(F)(F)F)c5=O)cc34)C2)cc1
• InChI: InChI=1S/C33H32ClF3N6O4/c1-21-11-24(34)13-28(27(21)14-26-18-40(9-10-47-26)15-22-3-5-25(46-2)6-4-22)31-29-12-23(17-43(29)39-20-38-31)16-42-30(44)7-8-41(32(42)45)19-33(35,36)37/h3-8,11-13,17,20,26H,9-10,14-16,18-19H2,1-2H3
• InChIKey: JQEROWNOFMALNL-UHFFFAOYSA-N
• XLogP: 4.74
• TPSA: 95.89 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	669.10
LogP ≤ 5	4.74
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[5-chloro-2-[[4-[(4-methoxyphenyl)methyl]morpholin-2-yl]methyl]-3-methylphenyl]pyrrolo[2,1-f][1,2,4]triazin-6-yl]methyl]-1-(2,2,2-trifluoroethyl)pyrimidine-2,4-dione?

The IUPAC name of 3-[[4-[5-chloro-2-[[4-[(4-methoxyphenyl)methyl]morpholin-2-yl]methyl]-3-methylphenyl]pyrrolo[2,1-f][1,2,4]triazin-6-yl]methyl]-1-(2,2,2-trifluoroethyl)pyrimidine-2,4-dione (CID 170961072) is 3-[[4-[5-chloro-2-[[4-[(4-methoxyphenyl)methyl]morpholin-2-yl]methyl]-3-methylphenyl]pyrrolo[2,1-f][1,2,4]triazin-6-yl]methyl]-1-(2,2,2-trifluoroethyl)pyrimidine-2,4-dione.

What is the SMILES notation for 3-[[4-[5-chloro-2-[[4-[(4-methoxyphenyl)methyl]morpholin-2-yl]methyl]-3-methylphenyl]pyrrolo[2,1-f][1,2,4]triazin-6-yl]methyl]-1-(2,2,2-trifluoroethyl)pyrimidine-2,4-dione?

The canonical SMILES for 3-[[4-[5-chloro-2-[[4-[(4-methoxyphenyl)methyl]morpholin-2-yl]methyl]-3-methylphenyl]pyrrolo[2,1-f][1,2,4]triazin-6-yl]methyl]-1-(2,2,2-trifluoroethyl)pyrimidine-2,4-dione is COc1ccc(CN2CCOC(Cc3c(C)cc(Cl)cc3-c3ncnn4cc(Cn5c(=O)ccn(CC(F)(F)F)c5=O)cc34)C2)cc1.

What is the InChIKey of 3-[[4-[5-chloro-2-[[4-[(4-methoxyphenyl)methyl]morpholin-2-yl]methyl]-3-methylphenyl]pyrrolo[2,1-f][1,2,4]triazin-6-yl]methyl]-1-(2,2,2-trifluoroethyl)pyrimidine-2,4-dione?

The InChIKey is JQEROWNOFMALNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H32ClF3N6O4/c1-21-11-24(34)13-28(27(21)14-26-18-40(9-10-47-26)15-22-3-5-25(46-2)6-4-22)31-29-12-23(17-43(29)39-20-38-31)16-42-30(44)7-8-41(32(42)45)19-33(35,36)37/h3-8,11-13,17,20,26H,9-10,14-16,18-19H2,1-2H3.

What are the key properties of 3-[[4-[5-chloro-2-[[4-[(4-methoxyphenyl)methyl]morpholin-2-yl]methyl]-3-methylphenyl]pyrrolo[2,1-f][1,2,4]triazin-6-yl]methyl]-1-(2,2,2-trifluoroethyl)pyrimidine-2,4-dione?

3-[[4-[5-chloro-2-[[4-[(4-methoxyphenyl)methyl]morpholin-2-yl]methyl]-3-methylphenyl]pyrrolo[2,1-f][1,2,4]triazin-6-yl]methyl]-1-(2,2,2-trifluoroethyl)pyrimidine-2,4-dione has a molecular weight of 669.10 g/mol, XLogP of 4.74, 9 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[4-[5-chloro-2-[[4-[(4-methoxyphenyl)methyl]morpholin-2-yl]methyl]-3-methylphenyl]pyrrolo[2,1-f][1,2,4]triazin-6-yl]methyl]-1-(2,2,2-trifluoroethyl)pyrimidine-2,4-dione is sourced from PubChem (CID 170961072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).