ethyl (5R)-3-[2-(cyclopropylamino)-2-oxoethyl]-5-(4-methoxyphenyl)-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

C22H25N3O4S — CID 98356756

About ethyl (5R)-3-[2-(cyclopropylamino)-2-oxoethyl]-5-(4-methoxyphenyl)-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

ethyl (5R)-3-[2-(cyclopropylamino)-2-oxoethyl]-5-(4-methoxyphenyl)-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 98356756) has the molecular formula C22H25N3O4S and a molecular weight of 427.53 g/mol. Its IUPAC name is ethyl (5R)-3-[2-(cyclopropylamino)-2-oxoethyl]-5-(4-methoxyphenyl)-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: ethyl (5R)-3-[2-(cyclopropylamino)-2-oxoethyl]-5-(4-methoxyphenyl)-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 98356756
• Molecular Formula: C22H25N3O4S
• Molecular Weight: 427.53 g/mol
• Exact Mass: 427.16
• IUPAC Name: ethyl (5R)-3-[2-(cyclopropylamino)-2-oxoethyl]-5-(4-methoxyphenyl)-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• SMILES: CCOC(=O)C1=C(C)N=C2SC=C(CC(=O)NC3CC3)N2[C@@H]1c1ccc(OC)cc1
• InChI: InChI=1S/C22H25N3O4S/c1-4-29-21(27)19-13(2)23-22-25(20(19)14-5-9-17(28-3)10-6-14)16(12-30-22)11-18(26)24-15-7-8-15/h5-6,9-10,12,15,20H,4,7-8,11H2,1-3H3,(H,24,26)/t20-/m1/s1
• InChIKey: APCQXTIDZHXIQX-HXUWFJFHSA-N
• XLogP: 3.50
• TPSA: 80.23 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	427.53
LogP ≤ 5	3.50
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of ethyl (5R)-3-[2-(cyclopropylamino)-2-oxoethyl]-5-(4-methoxyphenyl)-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 98356756) is ethyl (5R)-3-[2-(cyclopropylamino)-2-oxoethyl]-5-(4-methoxyphenyl)-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

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

The canonical SMILES for ethyl (5R)-3-[2-(cyclopropylamino)-2-oxoethyl]-5-(4-methoxyphenyl)-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is CCOC(=O)C1=C(C)N=C2SC=C(CC(=O)NC3CC3)N2[C@@H]1c1ccc(OC)cc1.

What is the InChIKey of ethyl (5R)-3-[2-(cyclopropylamino)-2-oxoethyl]-5-(4-methoxyphenyl)-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The InChIKey is APCQXTIDZHXIQX-HXUWFJFHSA-N. The full InChI is InChI=1S/C22H25N3O4S/c1-4-29-21(27)19-13(2)23-22-25(20(19)14-5-9-17(28-3)10-6-14)16(12-30-22)11-18(26)24-15-7-8-15/h5-6,9-10,12,15,20H,4,7-8,11H2,1-3H3,(H,24,26)/t20-/m1/s1.

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

ethyl (5R)-3-[2-(cyclopropylamino)-2-oxoethyl]-5-(4-methoxyphenyl)-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 427.53 g/mol, XLogP of 3.50, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (5R)-3-[2-(cyclopropylamino)-2-oxoethyl]-5-(4-methoxyphenyl)-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 98356756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).