1-[6-(2-methylimidazol-1-yl)pyrimidin-4-yl]-3-[2-[4-(trifluoromethyl)anilino]-1,3-thiazol-5-yl]butan-1-one

C22H19F3N6OS — CID 152997764

About 1-[6-(2-methylimidazol-1-yl)pyrimidin-4-yl]-3-[2-[4-(trifluoromethyl)anilino]-1,3-thiazol-5-yl]butan-1-one

1-[6-(2-methylimidazol-1-yl)pyrimidin-4-yl]-3-[2-[4-(trifluoromethyl)anilino]-1,3-thiazol-5-yl]butan-1-one (PubChem CID 152997764) has the molecular formula C22H19F3N6OS and a molecular weight of 472.50 g/mol. Its IUPAC name is 1-[6-(2-methylimidazol-1-yl)pyrimidin-4-yl]-3-[2-[4-(trifluoromethyl)anilino]-1,3-thiazol-5-yl]butan-1-one.

Molecular Properties

• Compound Name: 1-[6-(2-methylimidazol-1-yl)pyrimidin-4-yl]-3-[2-[4-(trifluoromethyl)anilino]-1,3-thiazol-5-yl]butan-1-one
• PubChem CID: 152997764
• Molecular Formula: C22H19F3N6OS
• Molecular Weight: 472.50 g/mol
• Exact Mass: 472.13
• IUPAC Name: 1-[6-(2-methylimidazol-1-yl)pyrimidin-4-yl]-3-[2-[4-(trifluoromethyl)anilino]-1,3-thiazol-5-yl]butan-1-one
• SMILES: Cc1nccn1-c1cc(C(=O)CC(C)c2cnc(Nc3ccc(C(F)(F)F)cc3)s2)ncn1
• InChI: InChI=1S/C22H19F3N6OS/c1-13(9-18(32)17-10-20(29-12-28-17)31-8-7-26-14(31)2)19-11-27-21(33-19)30-16-5-3-15(4-6-16)22(23,24)25/h3-8,10-13H,9H2,1-2H3,(H,27,30)
• InChIKey: UXOFXFMCKNJZOM-UHFFFAOYSA-N
• XLogP: 5.57
• TPSA: 85.59 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	472.50
LogP ≤ 5	5.57
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 1-[6-(2-methylimidazol-1-yl)pyrimidin-4-yl]-3-[2-[4-(trifluoromethyl)anilino]-1,3-thiazol-5-yl]butan-1-one?

The IUPAC name of 1-[6-(2-methylimidazol-1-yl)pyrimidin-4-yl]-3-[2-[4-(trifluoromethyl)anilino]-1,3-thiazol-5-yl]butan-1-one (CID 152997764) is 1-[6-(2-methylimidazol-1-yl)pyrimidin-4-yl]-3-[2-[4-(trifluoromethyl)anilino]-1,3-thiazol-5-yl]butan-1-one.

What is the SMILES notation for 1-[6-(2-methylimidazol-1-yl)pyrimidin-4-yl]-3-[2-[4-(trifluoromethyl)anilino]-1,3-thiazol-5-yl]butan-1-one?

The canonical SMILES for 1-[6-(2-methylimidazol-1-yl)pyrimidin-4-yl]-3-[2-[4-(trifluoromethyl)anilino]-1,3-thiazol-5-yl]butan-1-one is Cc1nccn1-c1cc(C(=O)CC(C)c2cnc(Nc3ccc(C(F)(F)F)cc3)s2)ncn1.

What is the InChIKey of 1-[6-(2-methylimidazol-1-yl)pyrimidin-4-yl]-3-[2-[4-(trifluoromethyl)anilino]-1,3-thiazol-5-yl]butan-1-one?

The InChIKey is UXOFXFMCKNJZOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19F3N6OS/c1-13(9-18(32)17-10-20(29-12-28-17)31-8-7-26-14(31)2)19-11-27-21(33-19)30-16-5-3-15(4-6-16)22(23,24)25/h3-8,10-13H,9H2,1-2H3,(H,27,30).

What are the key properties of 1-[6-(2-methylimidazol-1-yl)pyrimidin-4-yl]-3-[2-[4-(trifluoromethyl)anilino]-1,3-thiazol-5-yl]butan-1-one?

1-[6-(2-methylimidazol-1-yl)pyrimidin-4-yl]-3-[2-[4-(trifluoromethyl)anilino]-1,3-thiazol-5-yl]butan-1-one has a molecular weight of 472.50 g/mol, XLogP of 5.57, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[6-(2-methylimidazol-1-yl)pyrimidin-4-yl]-3-[2-[4-(trifluoromethyl)anilino]-1,3-thiazol-5-yl]butan-1-one is sourced from PubChem (CID 152997764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).