methyl (5R)-5-(2,5-dimethylphenyl)-7-ethyl-3-[2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]ethyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

C25H31N3O4S — CID 98154879

About methyl (5R)-5-(2,5-dimethylphenyl)-7-ethyl-3-[2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]ethyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

methyl (5R)-5-(2,5-dimethylphenyl)-7-ethyl-3-[2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]ethyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 98154879) has the molecular formula C25H31N3O4S and a molecular weight of 469.61 g/mol. Its IUPAC name is methyl (5R)-5-(2,5-dimethylphenyl)-7-ethyl-3-[2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]ethyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: methyl (5R)-5-(2,5-dimethylphenyl)-7-ethyl-3-[2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]ethyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 98154879
• Molecular Formula: C25H31N3O4S
• Molecular Weight: 469.61 g/mol
• Exact Mass: 469.20
• IUPAC Name: methyl (5R)-5-(2,5-dimethylphenyl)-7-ethyl-3-[2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]ethyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• SMILES: CCC1=C(C(=O)OC)[C@@H](c2cc(C)ccc2C)N2C(CC(=O)NC[C@@H]3CCCO3)=CSC2=N1
• InChI: InChI=1S/C25H31N3O4S/c1-5-20-22(24(30)31-4)23(19-11-15(2)8-9-16(19)3)28-17(14-33-25(28)27-20)12-21(29)26-13-18-7-6-10-32-18/h8-9,11,14,18,23H,5-7,10,12-13H2,1-4H3,(H,26,29)/t18-,23+/m0/s1
• InChIKey: RHFAKJLWYBXOIV-FDDCHVKYSA-N
• XLogP: 4.13
• TPSA: 80.23 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	469.61
LogP ≤ 5	4.13
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of methyl (5R)-5-(2,5-dimethylphenyl)-7-ethyl-3-[2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]ethyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The IUPAC name of methyl (5R)-5-(2,5-dimethylphenyl)-7-ethyl-3-[2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]ethyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 98154879) is methyl (5R)-5-(2,5-dimethylphenyl)-7-ethyl-3-[2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]ethyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

What is the SMILES notation for methyl (5R)-5-(2,5-dimethylphenyl)-7-ethyl-3-[2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]ethyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The canonical SMILES for methyl (5R)-5-(2,5-dimethylphenyl)-7-ethyl-3-[2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]ethyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is CCC1=C(C(=O)OC)[C@@H](c2cc(C)ccc2C)N2C(CC(=O)NC[C@@H]3CCCO3)=CSC2=N1.

What is the InChIKey of methyl (5R)-5-(2,5-dimethylphenyl)-7-ethyl-3-[2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]ethyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The InChIKey is RHFAKJLWYBXOIV-FDDCHVKYSA-N. The full InChI is InChI=1S/C25H31N3O4S/c1-5-20-22(24(30)31-4)23(19-11-15(2)8-9-16(19)3)28-17(14-33-25(28)27-20)12-21(29)26-13-18-7-6-10-32-18/h8-9,11,14,18,23H,5-7,10,12-13H2,1-4H3,(H,26,29)/t18-,23+/m0/s1.

What are the key properties of methyl (5R)-5-(2,5-dimethylphenyl)-7-ethyl-3-[2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]ethyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

methyl (5R)-5-(2,5-dimethylphenyl)-7-ethyl-3-[2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]ethyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 469.61 g/mol, XLogP of 4.13, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (5R)-5-(2,5-dimethylphenyl)-7-ethyl-3-[2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]ethyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 98154879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).