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

C27H28FN3O3S — CID 98206406

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

methyl (5R)-5-(2,4-dimethylphenyl)-7-ethyl-3-[2-[(2-fluorophenyl)methylamino]-2-oxoethyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 98206406) has the molecular formula C27H28FN3O3S and a molecular weight of 493.60 g/mol. Its IUPAC name is methyl (5R)-5-(2,4-dimethylphenyl)-7-ethyl-3-[2-[(2-fluorophenyl)methylamino]-2-oxoethyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: methyl (5R)-5-(2,4-dimethylphenyl)-7-ethyl-3-[2-[(2-fluorophenyl)methylamino]-2-oxoethyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 98206406
• Molecular Formula: C27H28FN3O3S
• Molecular Weight: 493.60 g/mol
• Exact Mass: 493.18
• IUPAC Name: methyl (5R)-5-(2,4-dimethylphenyl)-7-ethyl-3-[2-[(2-fluorophenyl)methylamino]-2-oxoethyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• SMILES: CCC1=C(C(=O)OC)[C@@H](c2ccc(C)cc2C)N2C(CC(=O)NCc3ccccc3F)=CSC2=N1
• InChI: InChI=1S/C27H28FN3O3S/c1-5-22-24(26(33)34-4)25(20-11-10-16(2)12-17(20)3)31-19(15-35-27(31)30-22)13-23(32)29-14-18-8-6-7-9-21(18)28/h6-12,15,25H,5,13-14H2,1-4H3,(H,29,32)/t25-/m1/s1
• InChIKey: NMQYHIMKBBXRNR-RUZDIDTESA-N
• XLogP: 5.29
• TPSA: 71.00 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	493.60
LogP ≤ 5	5.29
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of methyl (5R)-5-(2,4-dimethylphenyl)-7-ethyl-3-[2-[(2-fluorophenyl)methylamino]-2-oxoethyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 98206406) is methyl (5R)-5-(2,4-dimethylphenyl)-7-ethyl-3-[2-[(2-fluorophenyl)methylamino]-2-oxoethyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

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

The canonical SMILES for methyl (5R)-5-(2,4-dimethylphenyl)-7-ethyl-3-[2-[(2-fluorophenyl)methylamino]-2-oxoethyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is CCC1=C(C(=O)OC)[C@@H](c2ccc(C)cc2C)N2C(CC(=O)NCc3ccccc3F)=CSC2=N1.

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

The InChIKey is NMQYHIMKBBXRNR-RUZDIDTESA-N. The full InChI is InChI=1S/C27H28FN3O3S/c1-5-22-24(26(33)34-4)25(20-11-10-16(2)12-17(20)3)31-19(15-35-27(31)30-22)13-23(32)29-14-18-8-6-7-9-21(18)28/h6-12,15,25H,5,13-14H2,1-4H3,(H,29,32)/t25-/m1/s1.

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

methyl (5R)-5-(2,4-dimethylphenyl)-7-ethyl-3-[2-[(2-fluorophenyl)methylamino]-2-oxoethyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 493.60 g/mol, XLogP of 5.29, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (5R)-5-(2,4-dimethylphenyl)-7-ethyl-3-[2-[(2-fluorophenyl)methylamino]-2-oxoethyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 98206406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).