2-methoxyethyl 5-(3,5-dimethoxyphenyl)-7-methyl-3-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

C26H34N4O6S — CID 42829914

About 2-methoxyethyl 5-(3,5-dimethoxyphenyl)-7-methyl-3-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

2-methoxyethyl 5-(3,5-dimethoxyphenyl)-7-methyl-3-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 42829914) has the molecular formula C26H34N4O6S and a molecular weight of 530.65 g/mol. Its IUPAC name is 2-methoxyethyl 5-(3,5-dimethoxyphenyl)-7-methyl-3-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: 2-methoxyethyl 5-(3,5-dimethoxyphenyl)-7-methyl-3-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 42829914
• Molecular Formula: C26H34N4O6S
• Molecular Weight: 530.65 g/mol
• Exact Mass: 530.22
• IUPAC Name: 2-methoxyethyl 5-(3,5-dimethoxyphenyl)-7-methyl-3-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• SMILES: COCCOC(=O)C1=C(C)N=C2SC=C(CC(=O)N3CCN(C)CC3)N2C1c1cc(OC)cc(OC)c1
• InChI: InChI=1S/C26H34N4O6S/c1-17-23(25(32)36-11-10-33-3)24(18-12-20(34-4)15-21(13-18)35-5)30-19(16-37-26(30)27-17)14-22(31)29-8-6-28(2)7-9-29/h12-13,15-16,24H,6-11,14H2,1-5H3
• InChIKey: CRTPAOTWKWZOKP-UHFFFAOYSA-N
• XLogP: 2.63
• TPSA: 93.14 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	530.65
LogP ≤ 5	2.63
H-Bond Donors ≤ 5	0
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-(3,5-dimethoxyphenyl)-7-methyl-3-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The IUPAC name of 2-methoxyethyl 5-(3,5-dimethoxyphenyl)-7-methyl-3-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 42829914) is 2-methoxyethyl 5-(3,5-dimethoxyphenyl)-7-methyl-3-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

What is the SMILES notation for 2-methoxyethyl 5-(3,5-dimethoxyphenyl)-7-methyl-3-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The canonical SMILES for 2-methoxyethyl 5-(3,5-dimethoxyphenyl)-7-methyl-3-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is COCCOC(=O)C1=C(C)N=C2SC=C(CC(=O)N3CCN(C)CC3)N2C1c1cc(OC)cc(OC)c1.

What is the InChIKey of 2-methoxyethyl 5-(3,5-dimethoxyphenyl)-7-methyl-3-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The InChIKey is CRTPAOTWKWZOKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34N4O6S/c1-17-23(25(32)36-11-10-33-3)24(18-12-20(34-4)15-21(13-18)35-5)30-19(16-37-26(30)27-17)14-22(31)29-8-6-28(2)7-9-29/h12-13,15-16,24H,6-11,14H2,1-5H3.

What are the key properties of 2-methoxyethyl 5-(3,5-dimethoxyphenyl)-7-methyl-3-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

2-methoxyethyl 5-(3,5-dimethoxyphenyl)-7-methyl-3-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 530.65 g/mol, XLogP of 2.63, 9 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methoxyethyl 5-(3,5-dimethoxyphenyl)-7-methyl-3-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 42829914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).