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

C21H19F3N6OS — CID 58456287

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

N-[3-methyl-5-[2-[2-methyl-2-(1,3,4-oxadiazol-2-yl)propyl]-1,3-thiazol-5-yl]phenyl]-4-(trifluoromethyl)pyrimidin-2-amine (PubChem CID 58456287) has the molecular formula C21H19F3N6OS and a molecular weight of 460.49 g/mol. Its IUPAC name is N-[3-methyl-5-[2-[2-methyl-2-(1,3,4-oxadiazol-2-yl)propyl]-1,3-thiazol-5-yl]phenyl]-4-(trifluoromethyl)pyrimidin-2-amine.

Molecular Properties

• Compound Name: N-[3-methyl-5-[2-[2-methyl-2-(1,3,4-oxadiazol-2-yl)propyl]-1,3-thiazol-5-yl]phenyl]-4-(trifluoromethyl)pyrimidin-2-amine
• PubChem CID: 58456287
• Molecular Formula: C21H19F3N6OS
• Molecular Weight: 460.49 g/mol
• Exact Mass: 460.13
• IUPAC Name: N-[3-methyl-5-[2-[2-methyl-2-(1,3,4-oxadiazol-2-yl)propyl]-1,3-thiazol-5-yl]phenyl]-4-(trifluoromethyl)pyrimidin-2-amine
• SMILES: Cc1cc(Nc2nccc(C(F)(F)F)n2)cc(-c2cnc(CC(C)(C)c3nnco3)s2)c1
• InChI: InChI=1S/C21H19F3N6OS/c1-12-6-13(8-14(7-12)28-19-25-5-4-16(29-19)21(22,23)24)15-10-26-17(32-15)9-20(2,3)18-30-27-11-31-18/h4-8,10-11H,9H2,1-3H3,(H,25,28,29)
• InChIKey: UNZRELCNSIYQBP-UHFFFAOYSA-N
• XLogP: 5.57
• TPSA: 89.62 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	460.49
LogP ≤ 5	5.57
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of N-[3-methyl-5-[2-[2-methyl-2-(1,3,4-oxadiazol-2-yl)propyl]-1,3-thiazol-5-yl]phenyl]-4-(trifluoromethyl)pyrimidin-2-amine (CID 58456287) is N-[3-methyl-5-[2-[2-methyl-2-(1,3,4-oxadiazol-2-yl)propyl]-1,3-thiazol-5-yl]phenyl]-4-(trifluoromethyl)pyrimidin-2-amine.

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

The canonical SMILES for N-[3-methyl-5-[2-[2-methyl-2-(1,3,4-oxadiazol-2-yl)propyl]-1,3-thiazol-5-yl]phenyl]-4-(trifluoromethyl)pyrimidin-2-amine is Cc1cc(Nc2nccc(C(F)(F)F)n2)cc(-c2cnc(CC(C)(C)c3nnco3)s2)c1.

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

The InChIKey is UNZRELCNSIYQBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19F3N6OS/c1-12-6-13(8-14(7-12)28-19-25-5-4-16(29-19)21(22,23)24)15-10-26-17(32-15)9-20(2,3)18-30-27-11-31-18/h4-8,10-11H,9H2,1-3H3,(H,25,28,29).

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

N-[3-methyl-5-[2-[2-methyl-2-(1,3,4-oxadiazol-2-yl)propyl]-1,3-thiazol-5-yl]phenyl]-4-(trifluoromethyl)pyrimidin-2-amine has a molecular weight of 460.49 g/mol, XLogP of 5.57, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-methyl-5-[2-[2-methyl-2-(1,3,4-oxadiazol-2-yl)propyl]-1,3-thiazol-5-yl]phenyl]-4-(trifluoromethyl)pyrimidin-2-amine is sourced from PubChem (CID 58456287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).