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

C24H29ClN4O4S — CID 98361264

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

methyl (5R)-5-(2-chlorophenyl)-7-ethyl-3-[2-(2-morpholin-4-ylethylamino)-2-oxoethyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 98361264) has the molecular formula C24H29ClN4O4S and a molecular weight of 505.04 g/mol. Its IUPAC name is methyl (5R)-5-(2-chlorophenyl)-7-ethyl-3-[2-(2-morpholin-4-ylethylamino)-2-oxoethyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: methyl (5R)-5-(2-chlorophenyl)-7-ethyl-3-[2-(2-morpholin-4-ylethylamino)-2-oxoethyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 98361264
• Molecular Formula: C24H29ClN4O4S
• Molecular Weight: 505.04 g/mol
• Exact Mass: 504.16
• IUPAC Name: methyl (5R)-5-(2-chlorophenyl)-7-ethyl-3-[2-(2-morpholin-4-ylethylamino)-2-oxoethyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• SMILES: CCC1=C(C(=O)OC)[C@H](c2ccccc2Cl)N2C(CC(=O)NCCN3CCOCC3)=CSC2=N1
• InChI: InChI=1S/C24H29ClN4O4S/c1-3-19-21(23(31)32-2)22(17-6-4-5-7-18(17)25)29-16(15-34-24(29)27-19)14-20(30)26-8-9-28-10-12-33-13-11-28/h4-7,15,22H,3,8-14H2,1-2H3,(H,26,30)/t22-/m0/s1
• InChIKey: MSXWHICORNJAEY-QFIPXVFZSA-N
• XLogP: 3.32
• TPSA: 83.47 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	505.04
LogP ≤ 5	3.32
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of methyl (5R)-5-(2-chlorophenyl)-7-ethyl-3-[2-(2-morpholin-4-ylethylamino)-2-oxoethyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 98361264) is methyl (5R)-5-(2-chlorophenyl)-7-ethyl-3-[2-(2-morpholin-4-ylethylamino)-2-oxoethyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

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

The canonical SMILES for methyl (5R)-5-(2-chlorophenyl)-7-ethyl-3-[2-(2-morpholin-4-ylethylamino)-2-oxoethyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is CCC1=C(C(=O)OC)[C@H](c2ccccc2Cl)N2C(CC(=O)NCCN3CCOCC3)=CSC2=N1.

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

The InChIKey is MSXWHICORNJAEY-QFIPXVFZSA-N. The full InChI is InChI=1S/C24H29ClN4O4S/c1-3-19-21(23(31)32-2)22(17-6-4-5-7-18(17)25)29-16(15-34-24(29)27-19)14-20(30)26-8-9-28-10-12-33-13-11-28/h4-7,15,22H,3,8-14H2,1-2H3,(H,26,30)/t22-/m0/s1.

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

methyl (5R)-5-(2-chlorophenyl)-7-ethyl-3-[2-(2-morpholin-4-ylethylamino)-2-oxoethyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 505.04 g/mol, XLogP of 3.32, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (5R)-5-(2-chlorophenyl)-7-ethyl-3-[2-(2-morpholin-4-ylethylamino)-2-oxoethyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 98361264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).