2-methoxyethyl (5R)-3-[2-(2-methoxyethylamino)-2-oxoethyl]-7-methyl-5-(3-phenoxyphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

C28H31N3O6S — CID 98357788

About 2-methoxyethyl (5R)-3-[2-(2-methoxyethylamino)-2-oxoethyl]-7-methyl-5-(3-phenoxyphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

2-methoxyethyl (5R)-3-[2-(2-methoxyethylamino)-2-oxoethyl]-7-methyl-5-(3-phenoxyphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 98357788) has the molecular formula C28H31N3O6S and a molecular weight of 537.64 g/mol. Its IUPAC name is 2-methoxyethyl (5R)-3-[2-(2-methoxyethylamino)-2-oxoethyl]-7-methyl-5-(3-phenoxyphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: 2-methoxyethyl (5R)-3-[2-(2-methoxyethylamino)-2-oxoethyl]-7-methyl-5-(3-phenoxyphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 98357788
• Molecular Formula: C28H31N3O6S
• Molecular Weight: 537.64 g/mol
• Exact Mass: 537.19
• IUPAC Name: 2-methoxyethyl (5R)-3-[2-(2-methoxyethylamino)-2-oxoethyl]-7-methyl-5-(3-phenoxyphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• SMILES: COCCNC(=O)CC1=CSC2=NC(C)=C(C(=O)OCCOC)[C@@H](c3cccc(Oc4ccccc4)c3)N12
• InChI: InChI=1S/C28H31N3O6S/c1-19-25(27(33)36-15-14-35-3)26(20-8-7-11-23(16-20)37-22-9-5-4-6-10-22)31-21(18-38-28(31)30-19)17-24(32)29-12-13-34-2/h4-11,16,18,26H,12-15,17H2,1-3H3,(H,29,32)/t26-/m1/s1
• InChIKey: ABNQLSGORVLKER-AREMUKBSSA-N
• XLogP: 4.40
• TPSA: 98.69 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	537.64
LogP ≤ 5	4.40
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-methoxyethyl (5R)-3-[2-(2-methoxyethylamino)-2-oxoethyl]-7-methyl-5-(3-phenoxyphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The IUPAC name of 2-methoxyethyl (5R)-3-[2-(2-methoxyethylamino)-2-oxoethyl]-7-methyl-5-(3-phenoxyphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 98357788) is 2-methoxyethyl (5R)-3-[2-(2-methoxyethylamino)-2-oxoethyl]-7-methyl-5-(3-phenoxyphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

What is the SMILES notation for 2-methoxyethyl (5R)-3-[2-(2-methoxyethylamino)-2-oxoethyl]-7-methyl-5-(3-phenoxyphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The canonical SMILES for 2-methoxyethyl (5R)-3-[2-(2-methoxyethylamino)-2-oxoethyl]-7-methyl-5-(3-phenoxyphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is COCCNC(=O)CC1=CSC2=NC(C)=C(C(=O)OCCOC)[C@@H](c3cccc(Oc4ccccc4)c3)N12.

What is the InChIKey of 2-methoxyethyl (5R)-3-[2-(2-methoxyethylamino)-2-oxoethyl]-7-methyl-5-(3-phenoxyphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The InChIKey is ABNQLSGORVLKER-AREMUKBSSA-N. The full InChI is InChI=1S/C28H31N3O6S/c1-19-25(27(33)36-15-14-35-3)26(20-8-7-11-23(16-20)37-22-9-5-4-6-10-22)31-21(18-38-28(31)30-19)17-24(32)29-12-13-34-2/h4-11,16,18,26H,12-15,17H2,1-3H3,(H,29,32)/t26-/m1/s1.

What are the key properties of 2-methoxyethyl (5R)-3-[2-(2-methoxyethylamino)-2-oxoethyl]-7-methyl-5-(3-phenoxyphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

2-methoxyethyl (5R)-3-[2-(2-methoxyethylamino)-2-oxoethyl]-7-methyl-5-(3-phenoxyphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 537.64 g/mol, XLogP of 4.40, 12 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methoxyethyl (5R)-3-[2-(2-methoxyethylamino)-2-oxoethyl]-7-methyl-5-(3-phenoxyphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 98357788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).