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

C27H36N4O6S — CID 98275448

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

propan-2-yl (5R)-5-(2,4-dimethoxyphenyl)-7-methyl-3-[2-(2-morpholin-4-ylethylamino)-2-oxoethyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 98275448) has the molecular formula C27H36N4O6S and a molecular weight of 544.67 g/mol. Its IUPAC name is propan-2-yl (5R)-5-(2,4-dimethoxyphenyl)-7-methyl-3-[2-(2-morpholin-4-ylethylamino)-2-oxoethyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: propan-2-yl (5R)-5-(2,4-dimethoxyphenyl)-7-methyl-3-[2-(2-morpholin-4-ylethylamino)-2-oxoethyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 98275448
• Molecular Formula: C27H36N4O6S
• Molecular Weight: 544.67 g/mol
• Exact Mass: 544.24
• IUPAC Name: propan-2-yl (5R)-5-(2,4-dimethoxyphenyl)-7-methyl-3-[2-(2-morpholin-4-ylethylamino)-2-oxoethyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• SMILES: COc1ccc([C@@H]2C(C(=O)OC(C)C)=C(C)N=C3SC=C(CC(=O)NCCN4CCOCC4)N32)c(OC)c1
• InChI: InChI=1S/C27H36N4O6S/c1-17(2)37-26(33)24-18(3)29-27-31(25(24)21-7-6-20(34-4)15-22(21)35-5)19(16-38-27)14-23(32)28-8-9-30-10-12-36-13-11-30/h6-7,15-17,25H,8-14H2,1-5H3,(H,28,32)/t25-/m1/s1
• InChIKey: ANDNYMOFSGKMFH-RUZDIDTESA-N
• XLogP: 3.07
• TPSA: 101.93 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	544.67
LogP ≤ 5	3.07
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

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

The IUPAC name of propan-2-yl (5R)-5-(2,4-dimethoxyphenyl)-7-methyl-3-[2-(2-morpholin-4-ylethylamino)-2-oxoethyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 98275448) is propan-2-yl (5R)-5-(2,4-dimethoxyphenyl)-7-methyl-3-[2-(2-morpholin-4-ylethylamino)-2-oxoethyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

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

The canonical SMILES for propan-2-yl (5R)-5-(2,4-dimethoxyphenyl)-7-methyl-3-[2-(2-morpholin-4-ylethylamino)-2-oxoethyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is COc1ccc([C@@H]2C(C(=O)OC(C)C)=C(C)N=C3SC=C(CC(=O)NCCN4CCOCC4)N32)c(OC)c1.

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

The InChIKey is ANDNYMOFSGKMFH-RUZDIDTESA-N. The full InChI is InChI=1S/C27H36N4O6S/c1-17(2)37-26(33)24-18(3)29-27-31(25(24)21-7-6-20(34-4)15-22(21)35-5)19(16-38-27)14-23(32)28-8-9-30-10-12-36-13-11-30/h6-7,15-17,25H,8-14H2,1-5H3,(H,28,32)/t25-/m1/s1.

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

propan-2-yl (5R)-5-(2,4-dimethoxyphenyl)-7-methyl-3-[2-(2-morpholin-4-ylethylamino)-2-oxoethyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 544.67 g/mol, XLogP of 3.07, 10 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for propan-2-yl (5R)-5-(2,4-dimethoxyphenyl)-7-methyl-3-[2-(2-morpholin-4-ylethylamino)-2-oxoethyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 98275448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).