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

C27H29N3O5S — CID 42829087

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

methyl 3-[2-[benzyl(methyl)amino]-2-oxoethyl]-5-(3,5-dimethoxyphenyl)-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 42829087) has the molecular formula C27H29N3O5S and a molecular weight of 507.61 g/mol. Its IUPAC name is methyl 3-[2-[benzyl(methyl)amino]-2-oxoethyl]-5-(3,5-dimethoxyphenyl)-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: methyl 3-[2-[benzyl(methyl)amino]-2-oxoethyl]-5-(3,5-dimethoxyphenyl)-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 42829087
• Molecular Formula: C27H29N3O5S
• Molecular Weight: 507.61 g/mol
• Exact Mass: 507.18
• IUPAC Name: methyl 3-[2-[benzyl(methyl)amino]-2-oxoethyl]-5-(3,5-dimethoxyphenyl)-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• SMILES: COC(=O)C1=C(C)N=C2SC=C(CC(=O)N(C)Cc3ccccc3)N2C1c1cc(OC)cc(OC)c1
• InChI: InChI=1S/C27H29N3O5S/c1-17-24(26(32)35-5)25(19-11-21(33-3)14-22(12-19)34-4)30-20(16-36-27(30)28-17)13-23(31)29(2)15-18-9-7-6-8-10-18/h6-12,14,16,25H,13,15H2,1-5H3
• InChIKey: ZNZFUWPBSHMHJV-UHFFFAOYSA-N
• XLogP: 4.50
• TPSA: 80.67 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	507.61
LogP ≤ 5	4.50
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of methyl 3-[2-[benzyl(methyl)amino]-2-oxoethyl]-5-(3,5-dimethoxyphenyl)-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 42829087) is methyl 3-[2-[benzyl(methyl)amino]-2-oxoethyl]-5-(3,5-dimethoxyphenyl)-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

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

The canonical SMILES for methyl 3-[2-[benzyl(methyl)amino]-2-oxoethyl]-5-(3,5-dimethoxyphenyl)-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is COC(=O)C1=C(C)N=C2SC=C(CC(=O)N(C)Cc3ccccc3)N2C1c1cc(OC)cc(OC)c1.

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

The InChIKey is ZNZFUWPBSHMHJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N3O5S/c1-17-24(26(32)35-5)25(19-11-21(33-3)14-22(12-19)34-4)30-20(16-36-27(30)28-17)13-23(31)29(2)15-18-9-7-6-8-10-18/h6-12,14,16,25H,13,15H2,1-5H3.

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

methyl 3-[2-[benzyl(methyl)amino]-2-oxoethyl]-5-(3,5-dimethoxyphenyl)-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 507.61 g/mol, XLogP of 4.50, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 3-[2-[benzyl(methyl)amino]-2-oxoethyl]-5-(3,5-dimethoxyphenyl)-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 42829087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).