2-methoxyethyl 5-(2,3-dimethoxyphenyl)-3-[2-[2-(dimethylamino)ethylamino]-2-oxoethyl]-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

C25H34N4O6S — CID 42830646

About 2-methoxyethyl 5-(2,3-dimethoxyphenyl)-3-[2-[2-(dimethylamino)ethylamino]-2-oxoethyl]-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

2-methoxyethyl 5-(2,3-dimethoxyphenyl)-3-[2-[2-(dimethylamino)ethylamino]-2-oxoethyl]-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 42830646) has the molecular formula C25H34N4O6S and a molecular weight of 518.64 g/mol. Its IUPAC name is 2-methoxyethyl 5-(2,3-dimethoxyphenyl)-3-[2-[2-(dimethylamino)ethylamino]-2-oxoethyl]-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: 2-methoxyethyl 5-(2,3-dimethoxyphenyl)-3-[2-[2-(dimethylamino)ethylamino]-2-oxoethyl]-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 42830646
• Molecular Formula: C25H34N4O6S
• Molecular Weight: 518.64 g/mol
• Exact Mass: 518.22
• IUPAC Name: 2-methoxyethyl 5-(2,3-dimethoxyphenyl)-3-[2-[2-(dimethylamino)ethylamino]-2-oxoethyl]-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• SMILES: COCCOC(=O)C1=C(C)N=C2SC=C(CC(=O)NCCN(C)C)N2C1c1cccc(OC)c1OC
• InChI: InChI=1S/C25H34N4O6S/c1-16-21(24(31)35-13-12-32-4)22(18-8-7-9-19(33-5)23(18)34-6)29-17(15-36-25(29)27-16)14-20(30)26-10-11-28(2)3/h7-9,15,22H,10-14H2,1-6H3,(H,26,30)
• InChIKey: UKBATNWFFLBXRZ-UHFFFAOYSA-N
• XLogP: 2.54
• TPSA: 101.93 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	518.64
LogP ≤ 5	2.54
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 2-methoxyethyl 5-(2,3-dimethoxyphenyl)-3-[2-[2-(dimethylamino)ethylamino]-2-oxoethyl]-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 42830646) is 2-methoxyethyl 5-(2,3-dimethoxyphenyl)-3-[2-[2-(dimethylamino)ethylamino]-2-oxoethyl]-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

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

The canonical SMILES for 2-methoxyethyl 5-(2,3-dimethoxyphenyl)-3-[2-[2-(dimethylamino)ethylamino]-2-oxoethyl]-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is COCCOC(=O)C1=C(C)N=C2SC=C(CC(=O)NCCN(C)C)N2C1c1cccc(OC)c1OC.

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

The InChIKey is UKBATNWFFLBXRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34N4O6S/c1-16-21(24(31)35-13-12-32-4)22(18-8-7-9-19(33-5)23(18)34-6)29-17(15-36-25(29)27-16)14-20(30)26-10-11-28(2)3/h7-9,15,22H,10-14H2,1-6H3,(H,26,30).

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

2-methoxyethyl 5-(2,3-dimethoxyphenyl)-3-[2-[2-(dimethylamino)ethylamino]-2-oxoethyl]-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 518.64 g/mol, XLogP of 2.54, 12 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methoxyethyl 5-(2,3-dimethoxyphenyl)-3-[2-[2-(dimethylamino)ethylamino]-2-oxoethyl]-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 42830646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).