tert-butyl (5R)-3-[2-(cyclopropylmethylamino)-2-oxoethyl]-5-(3,4-dimethoxyphenyl)-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

C26H33N3O5S — CID 98357066

About tert-butyl (5R)-3-[2-(cyclopropylmethylamino)-2-oxoethyl]-5-(3,4-dimethoxyphenyl)-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

tert-butyl (5R)-3-[2-(cyclopropylmethylamino)-2-oxoethyl]-5-(3,4-dimethoxyphenyl)-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 98357066) has the molecular formula C26H33N3O5S and a molecular weight of 499.63 g/mol. Its IUPAC name is tert-butyl (5R)-3-[2-(cyclopropylmethylamino)-2-oxoethyl]-5-(3,4-dimethoxyphenyl)-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (5R)-3-[2-(cyclopropylmethylamino)-2-oxoethyl]-5-(3,4-dimethoxyphenyl)-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 98357066
• Molecular Formula: C26H33N3O5S
• Molecular Weight: 499.63 g/mol
• Exact Mass: 499.21
• IUPAC Name: tert-butyl (5R)-3-[2-(cyclopropylmethylamino)-2-oxoethyl]-5-(3,4-dimethoxyphenyl)-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• SMILES: COc1ccc([C@@H]2C(C(=O)OC(C)(C)C)=C(C)N=C3SC=C(CC(=O)NCC4CC4)N32)cc1OC
• InChI: InChI=1S/C26H33N3O5S/c1-15-22(24(31)34-26(2,3)4)23(17-9-10-19(32-5)20(11-17)33-6)29-18(14-35-25(29)28-15)12-21(30)27-13-16-7-8-16/h9-11,14,16,23H,7-8,12-13H2,1-6H3,(H,27,30)/t23-/m1/s1
• InChIKey: LALLITQQYFIPHY-HSZRJFAPSA-N
• XLogP: 4.54
• TPSA: 89.46 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	499.63
LogP ≤ 5	4.54
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of tert-butyl (5R)-3-[2-(cyclopropylmethylamino)-2-oxoethyl]-5-(3,4-dimethoxyphenyl)-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The IUPAC name of tert-butyl (5R)-3-[2-(cyclopropylmethylamino)-2-oxoethyl]-5-(3,4-dimethoxyphenyl)-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 98357066) is tert-butyl (5R)-3-[2-(cyclopropylmethylamino)-2-oxoethyl]-5-(3,4-dimethoxyphenyl)-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

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

The canonical SMILES for tert-butyl (5R)-3-[2-(cyclopropylmethylamino)-2-oxoethyl]-5-(3,4-dimethoxyphenyl)-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is COc1ccc([C@@H]2C(C(=O)OC(C)(C)C)=C(C)N=C3SC=C(CC(=O)NCC4CC4)N32)cc1OC.

What is the InChIKey of tert-butyl (5R)-3-[2-(cyclopropylmethylamino)-2-oxoethyl]-5-(3,4-dimethoxyphenyl)-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The InChIKey is LALLITQQYFIPHY-HSZRJFAPSA-N. The full InChI is InChI=1S/C26H33N3O5S/c1-15-22(24(31)34-26(2,3)4)23(17-9-10-19(32-5)20(11-17)33-6)29-18(14-35-25(29)28-15)12-21(30)27-13-16-7-8-16/h9-11,14,16,23H,7-8,12-13H2,1-6H3,(H,27,30)/t23-/m1/s1.

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

tert-butyl (5R)-3-[2-(cyclopropylmethylamino)-2-oxoethyl]-5-(3,4-dimethoxyphenyl)-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 499.63 g/mol, XLogP of 4.54, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (5R)-3-[2-(cyclopropylmethylamino)-2-oxoethyl]-5-(3,4-dimethoxyphenyl)-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 98357066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).