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

C25H33N3O3S — CID 98205672

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

propan-2-yl (5R)-7-methyl-3-[2-(3-methylbutylamino)-2-oxoethyl]-5-(4-methylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 98205672) has the molecular formula C25H33N3O3S and a molecular weight of 455.62 g/mol. Its IUPAC name is propan-2-yl (5R)-7-methyl-3-[2-(3-methylbutylamino)-2-oxoethyl]-5-(4-methylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: propan-2-yl (5R)-7-methyl-3-[2-(3-methylbutylamino)-2-oxoethyl]-5-(4-methylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 98205672
• Molecular Formula: C25H33N3O3S
• Molecular Weight: 455.62 g/mol
• Exact Mass: 455.22
• IUPAC Name: propan-2-yl (5R)-7-methyl-3-[2-(3-methylbutylamino)-2-oxoethyl]-5-(4-methylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• SMILES: CC1=C(C(=O)OC(C)C)[C@@H](c2ccc(C)cc2)N2C(CC(=O)NCCC(C)C)=CSC2=N1
• InChI: InChI=1S/C25H33N3O3S/c1-15(2)11-12-26-21(29)13-20-14-32-25-27-18(6)22(24(30)31-16(3)4)23(28(20)25)19-9-7-17(5)8-10-19/h7-10,14-16,23H,11-13H2,1-6H3,(H,26,29)/t23-/m1/s1
• InChIKey: LUZFYFJRPIPFJA-HSZRJFAPSA-N
• XLogP: 5.07
• TPSA: 71.00 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	455.62
LogP ≤ 5	5.07
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of propan-2-yl (5R)-7-methyl-3-[2-(3-methylbutylamino)-2-oxoethyl]-5-(4-methylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 98205672) is propan-2-yl (5R)-7-methyl-3-[2-(3-methylbutylamino)-2-oxoethyl]-5-(4-methylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

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

The canonical SMILES for propan-2-yl (5R)-7-methyl-3-[2-(3-methylbutylamino)-2-oxoethyl]-5-(4-methylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is CC1=C(C(=O)OC(C)C)[C@@H](c2ccc(C)cc2)N2C(CC(=O)NCCC(C)C)=CSC2=N1.

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

The InChIKey is LUZFYFJRPIPFJA-HSZRJFAPSA-N. The full InChI is InChI=1S/C25H33N3O3S/c1-15(2)11-12-26-21(29)13-20-14-32-25-27-18(6)22(24(30)31-16(3)4)23(28(20)25)19-9-7-17(5)8-10-19/h7-10,14-16,23H,11-13H2,1-6H3,(H,26,29)/t23-/m1/s1.

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

propan-2-yl (5R)-7-methyl-3-[2-(3-methylbutylamino)-2-oxoethyl]-5-(4-methylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 455.62 g/mol, XLogP of 5.07, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for propan-2-yl (5R)-7-methyl-3-[2-(3-methylbutylamino)-2-oxoethyl]-5-(4-methylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 98205672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).