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

C21H22FN3O3S — CID 98203717

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

methyl (5R)-3-[2-(cyclopropylamino)-2-oxoethyl]-7-ethyl-5-(2-fluorophenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 98203717) has the molecular formula C21H22FN3O3S and a molecular weight of 415.49 g/mol. Its IUPAC name is methyl (5R)-3-[2-(cyclopropylamino)-2-oxoethyl]-7-ethyl-5-(2-fluorophenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: methyl (5R)-3-[2-(cyclopropylamino)-2-oxoethyl]-7-ethyl-5-(2-fluorophenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 98203717
• Molecular Formula: C21H22FN3O3S
• Molecular Weight: 415.49 g/mol
• Exact Mass: 415.14
• IUPAC Name: methyl (5R)-3-[2-(cyclopropylamino)-2-oxoethyl]-7-ethyl-5-(2-fluorophenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• SMILES: CCC1=C(C(=O)OC)[C@H](c2ccccc2F)N2C(CC(=O)NC3CC3)=CSC2=N1
• InChI: InChI=1S/C21H22FN3O3S/c1-3-16-18(20(27)28-2)19(14-6-4-5-7-15(14)22)25-13(11-29-21(25)24-16)10-17(26)23-12-8-9-12/h4-7,11-12,19H,3,8-10H2,1-2H3,(H,23,26)/t19-/m0/s1
• InChIKey: DGXQHQQHEBCTRS-IBGZPJMESA-N
• XLogP: 3.63
• TPSA: 71.00 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	415.49
LogP ≤ 5	3.63
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of methyl (5R)-3-[2-(cyclopropylamino)-2-oxoethyl]-7-ethyl-5-(2-fluorophenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 98203717) is methyl (5R)-3-[2-(cyclopropylamino)-2-oxoethyl]-7-ethyl-5-(2-fluorophenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

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

The canonical SMILES for methyl (5R)-3-[2-(cyclopropylamino)-2-oxoethyl]-7-ethyl-5-(2-fluorophenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is CCC1=C(C(=O)OC)[C@H](c2ccccc2F)N2C(CC(=O)NC3CC3)=CSC2=N1.

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

The InChIKey is DGXQHQQHEBCTRS-IBGZPJMESA-N. The full InChI is InChI=1S/C21H22FN3O3S/c1-3-16-18(20(27)28-2)19(14-6-4-5-7-15(14)22)25-13(11-29-21(25)24-16)10-17(26)23-12-8-9-12/h4-7,11-12,19H,3,8-10H2,1-2H3,(H,23,26)/t19-/m0/s1.

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

methyl (5R)-3-[2-(cyclopropylamino)-2-oxoethyl]-7-ethyl-5-(2-fluorophenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 415.49 g/mol, XLogP of 3.63, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (5R)-3-[2-(cyclopropylamino)-2-oxoethyl]-7-ethyl-5-(2-fluorophenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 98203717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).