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

C25H32N4O4S — CID 98405630

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

ethyl (5R)-3-[2-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-2-oxoethyl]-5-(3-methoxyphenyl)-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 98405630) has the molecular formula C25H32N4O4S and a molecular weight of 484.62 g/mol. Its IUPAC name is ethyl (5R)-3-[2-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-2-oxoethyl]-5-(3-methoxyphenyl)-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: ethyl (5R)-3-[2-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-2-oxoethyl]-5-(3-methoxyphenyl)-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 98405630
• Molecular Formula: C25H32N4O4S
• Molecular Weight: 484.62 g/mol
• Exact Mass: 484.21
• IUPAC Name: ethyl (5R)-3-[2-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-2-oxoethyl]-5-(3-methoxyphenyl)-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• SMILES: CCOC(=O)C1=C(C)N=C2SC=C(CC(=O)N3CC[C@@H](N(C)C)C3)N2[C@@H]1c1cccc(OC)c1
• InChI: InChI=1S/C25H32N4O4S/c1-6-33-24(31)22-16(2)26-25-29(23(22)17-8-7-9-20(12-17)32-5)19(15-34-25)13-21(30)28-11-10-18(14-28)27(3)4/h7-9,12,15,18,23H,6,10-11,13-14H2,1-5H3/t18-,23-/m1/s1
• InChIKey: ATBQTINIQACGFX-WZONZLPQSA-N
• XLogP: 3.39
• TPSA: 74.68 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	484.62
LogP ≤ 5	3.39
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of ethyl (5R)-3-[2-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-2-oxoethyl]-5-(3-methoxyphenyl)-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 98405630) is ethyl (5R)-3-[2-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-2-oxoethyl]-5-(3-methoxyphenyl)-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

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

The canonical SMILES for ethyl (5R)-3-[2-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-2-oxoethyl]-5-(3-methoxyphenyl)-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is CCOC(=O)C1=C(C)N=C2SC=C(CC(=O)N3CC[C@@H](N(C)C)C3)N2[C@@H]1c1cccc(OC)c1.

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

The InChIKey is ATBQTINIQACGFX-WZONZLPQSA-N. The full InChI is InChI=1S/C25H32N4O4S/c1-6-33-24(31)22-16(2)26-25-29(23(22)17-8-7-9-20(12-17)32-5)19(15-34-25)13-21(30)28-11-10-18(14-28)27(3)4/h7-9,12,15,18,23H,6,10-11,13-14H2,1-5H3/t18-,23-/m1/s1.

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

ethyl (5R)-3-[2-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-2-oxoethyl]-5-(3-methoxyphenyl)-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 484.62 g/mol, XLogP of 3.39, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (5R)-3-[2-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-2-oxoethyl]-5-(3-methoxyphenyl)-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 98405630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).