ethyl (2E,5R)-2-[[4-[(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)oxy]-3-methoxyphenyl]methylidene]-5-(4-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

C36H39N7O8S — CID 99650457

About ethyl (2E,5R)-2-[[4-[(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)oxy]-3-methoxyphenyl]methylidene]-5-(4-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

ethyl (2E,5R)-2-[[4-[(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)oxy]-3-methoxyphenyl]methylidene]-5-(4-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 99650457) has the molecular formula C36H39N7O8S and a molecular weight of 729.82 g/mol. Its IUPAC name is ethyl (2E,5R)-2-[[4-[(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)oxy]-3-methoxyphenyl]methylidene]-5-(4-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: ethyl (2E,5R)-2-[[4-[(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)oxy]-3-methoxyphenyl]methylidene]-5-(4-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 99650457
• Molecular Formula: C36H39N7O8S
• Molecular Weight: 729.82 g/mol
• Exact Mass: 729.26
• IUPAC Name: ethyl (2E,5R)-2-[[4-[(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)oxy]-3-methoxyphenyl]methylidene]-5-(4-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• SMILES: CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(Oc4nc(N5CCOCC5)nc(N5CCOCC5)n4)c(OC)c3)c(=O)n2[C@@H]1c1ccc(OC)cc1
• InChI: InChI=1S/C36H39N7O8S/c1-5-50-32(45)29-22(2)37-36-43(30(29)24-7-9-25(46-3)10-8-24)31(44)28(52-36)21-23-6-11-26(27(20-23)47-4)51-35-39-33(41-12-16-48-17-13-41)38-34(40-35)42-14-18-49-19-15-42/h6-11,20-21,30H,5,12-19H2,1-4H3/b28-21+/t30-/m1/s1
• InChIKey: KGPGRIRIXKHZJN-PFZTWQQOSA-N
• XLogP: 2.47
• TPSA: 151.96 Ų
• H-Bond Acceptors: 16
• Rotatable Bonds: 10
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	729.82
LogP ≤ 5	2.47
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	16

Frequently Asked Questions

What is the IUPAC name of ethyl (2E,5R)-2-[[4-[(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)oxy]-3-methoxyphenyl]methylidene]-5-(4-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The IUPAC name of ethyl (2E,5R)-2-[[4-[(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)oxy]-3-methoxyphenyl]methylidene]-5-(4-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 99650457) is ethyl (2E,5R)-2-[[4-[(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)oxy]-3-methoxyphenyl]methylidene]-5-(4-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

What is the SMILES notation for ethyl (2E,5R)-2-[[4-[(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)oxy]-3-methoxyphenyl]methylidene]-5-(4-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The canonical SMILES for ethyl (2E,5R)-2-[[4-[(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)oxy]-3-methoxyphenyl]methylidene]-5-(4-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(Oc4nc(N5CCOCC5)nc(N5CCOCC5)n4)c(OC)c3)c(=O)n2[C@@H]1c1ccc(OC)cc1.

What is the InChIKey of ethyl (2E,5R)-2-[[4-[(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)oxy]-3-methoxyphenyl]methylidene]-5-(4-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The InChIKey is KGPGRIRIXKHZJN-PFZTWQQOSA-N. The full InChI is InChI=1S/C36H39N7O8S/c1-5-50-32(45)29-22(2)37-36-43(30(29)24-7-9-25(46-3)10-8-24)31(44)28(52-36)21-23-6-11-26(27(20-23)47-4)51-35-39-33(41-12-16-48-17-13-41)38-34(40-35)42-14-18-49-19-15-42/h6-11,20-21,30H,5,12-19H2,1-4H3/b28-21+/t30-/m1/s1.

What are the key properties of ethyl (2E,5R)-2-[[4-[(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)oxy]-3-methoxyphenyl]methylidene]-5-(4-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

ethyl (2E,5R)-2-[[4-[(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)oxy]-3-methoxyphenyl]methylidene]-5-(4-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 729.82 g/mol, XLogP of 2.47, 10 rotatable bonds, 0 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (2E,5R)-2-[[4-[(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)oxy]-3-methoxyphenyl]methylidene]-5-(4-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 99650457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).