5-[4-[3-methyl-2-[5-(4-methyl-1,3-thiazol-2-yl)-1,2,4-oxadiazol-3-yl]butan-2-yl]phenyl]pyrimidin-2-amine

C21H22N6OS — CID 56837378

About 5-[4-[3-methyl-2-[5-(4-methyl-1,3-thiazol-2-yl)-1,2,4-oxadiazol-3-yl]butan-2-yl]phenyl]pyrimidin-2-amine

5-[4-[3-methyl-2-[5-(4-methyl-1,3-thiazol-2-yl)-1,2,4-oxadiazol-3-yl]butan-2-yl]phenyl]pyrimidin-2-amine (PubChem CID 56837378) has the molecular formula C21H22N6OS and a molecular weight of 406.52 g/mol. Its IUPAC name is 5-[4-[3-methyl-2-[5-(4-methyl-1,3-thiazol-2-yl)-1,2,4-oxadiazol-3-yl]butan-2-yl]phenyl]pyrimidin-2-amine.

Molecular Properties

• Compound Name: 5-[4-[3-methyl-2-[5-(4-methyl-1,3-thiazol-2-yl)-1,2,4-oxadiazol-3-yl]butan-2-yl]phenyl]pyrimidin-2-amine
• PubChem CID: 56837378
• Molecular Formula: C21H22N6OS
• Molecular Weight: 406.52 g/mol
• Exact Mass: 406.16
• IUPAC Name: 5-[4-[3-methyl-2-[5-(4-methyl-1,3-thiazol-2-yl)-1,2,4-oxadiazol-3-yl]butan-2-yl]phenyl]pyrimidin-2-amine
• SMILES: Cc1csc(-c2nc(C(C)(c3ccc(-c4cnc(N)nc4)cc3)C(C)C)no2)n1
• InChI: InChI=1S/C21H22N6OS/c1-12(2)21(4,19-26-17(28-27-19)18-25-13(3)11-29-18)16-7-5-14(6-8-16)15-9-23-20(22)24-10-15/h5-12H,1-4H3,(H2,22,23,24)
• InChIKey: CFFKYKRFPJEEIW-UHFFFAOYSA-N
• XLogP: 4.50
• TPSA: 103.61 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	406.52
LogP ≤ 5	4.50
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 5-[4-[3-methyl-2-[5-(4-methyl-1,3-thiazol-2-yl)-1,2,4-oxadiazol-3-yl]butan-2-yl]phenyl]pyrimidin-2-amine?

The IUPAC name of 5-[4-[3-methyl-2-[5-(4-methyl-1,3-thiazol-2-yl)-1,2,4-oxadiazol-3-yl]butan-2-yl]phenyl]pyrimidin-2-amine (CID 56837378) is 5-[4-[3-methyl-2-[5-(4-methyl-1,3-thiazol-2-yl)-1,2,4-oxadiazol-3-yl]butan-2-yl]phenyl]pyrimidin-2-amine.

What is the SMILES notation for 5-[4-[3-methyl-2-[5-(4-methyl-1,3-thiazol-2-yl)-1,2,4-oxadiazol-3-yl]butan-2-yl]phenyl]pyrimidin-2-amine?

The canonical SMILES for 5-[4-[3-methyl-2-[5-(4-methyl-1,3-thiazol-2-yl)-1,2,4-oxadiazol-3-yl]butan-2-yl]phenyl]pyrimidin-2-amine is Cc1csc(-c2nc(C(C)(c3ccc(-c4cnc(N)nc4)cc3)C(C)C)no2)n1.

What is the InChIKey of 5-[4-[3-methyl-2-[5-(4-methyl-1,3-thiazol-2-yl)-1,2,4-oxadiazol-3-yl]butan-2-yl]phenyl]pyrimidin-2-amine?

The InChIKey is CFFKYKRFPJEEIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N6OS/c1-12(2)21(4,19-26-17(28-27-19)18-25-13(3)11-29-18)16-7-5-14(6-8-16)15-9-23-20(22)24-10-15/h5-12H,1-4H3,(H2,22,23,24).

What are the key properties of 5-[4-[3-methyl-2-[5-(4-methyl-1,3-thiazol-2-yl)-1,2,4-oxadiazol-3-yl]butan-2-yl]phenyl]pyrimidin-2-amine?

5-[4-[3-methyl-2-[5-(4-methyl-1,3-thiazol-2-yl)-1,2,4-oxadiazol-3-yl]butan-2-yl]phenyl]pyrimidin-2-amine has a molecular weight of 406.52 g/mol, XLogP of 4.50, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[4-[3-methyl-2-[5-(4-methyl-1,3-thiazol-2-yl)-1,2,4-oxadiazol-3-yl]butan-2-yl]phenyl]pyrimidin-2-amine is sourced from PubChem (CID 56837378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).