1-[4-[4-chloro-6-(pyridin-2-ylamino)pyrimidin-2-yl]sulfanylphenyl]-4,4,4-trifluorobutan-2-one

C19H14ClF3N4OS — CID 58154331

About 1-[4-[4-chloro-6-(pyridin-2-ylamino)pyrimidin-2-yl]sulfanylphenyl]-4,4,4-trifluorobutan-2-one

1-[4-[4-chloro-6-(pyridin-2-ylamino)pyrimidin-2-yl]sulfanylphenyl]-4,4,4-trifluorobutan-2-one (PubChem CID 58154331) has the molecular formula C19H14ClF3N4OS and a molecular weight of 438.86 g/mol. Its IUPAC name is 1-[4-[4-chloro-6-(pyridin-2-ylamino)pyrimidin-2-yl]sulfanylphenyl]-4,4,4-trifluorobutan-2-one.

Molecular Properties

• Compound Name: 1-[4-[4-chloro-6-(pyridin-2-ylamino)pyrimidin-2-yl]sulfanylphenyl]-4,4,4-trifluorobutan-2-one
• PubChem CID: 58154331
• Molecular Formula: C19H14ClF3N4OS
• Molecular Weight: 438.86 g/mol
• Exact Mass: 438.05
• IUPAC Name: 1-[4-[4-chloro-6-(pyridin-2-ylamino)pyrimidin-2-yl]sulfanylphenyl]-4,4,4-trifluorobutan-2-one
• SMILES: O=C(Cc1ccc(Sc2nc(Cl)cc(Nc3ccccn3)n2)cc1)CC(F)(F)F
• InChI: InChI=1S/C19H14ClF3N4OS/c20-15-10-17(26-16-3-1-2-8-24-16)27-18(25-15)29-14-6-4-12(5-7-14)9-13(28)11-19(21,22)23/h1-8,10H,9,11H2,(H,24,25,26,27)
• InChIKey: WOMBSBLVRBUJNO-UHFFFAOYSA-N
• XLogP: 5.48
• TPSA: 67.77 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	438.86
LogP ≤ 5	5.48
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-chloro-6-(pyridin-2-ylamino)pyrimidin-2-yl]sulfanylphenyl]-4,4,4-trifluorobutan-2-one?

The IUPAC name of 1-[4-[4-chloro-6-(pyridin-2-ylamino)pyrimidin-2-yl]sulfanylphenyl]-4,4,4-trifluorobutan-2-one (CID 58154331) is 1-[4-[4-chloro-6-(pyridin-2-ylamino)pyrimidin-2-yl]sulfanylphenyl]-4,4,4-trifluorobutan-2-one.

What is the SMILES notation for 1-[4-[4-chloro-6-(pyridin-2-ylamino)pyrimidin-2-yl]sulfanylphenyl]-4,4,4-trifluorobutan-2-one?

The canonical SMILES for 1-[4-[4-chloro-6-(pyridin-2-ylamino)pyrimidin-2-yl]sulfanylphenyl]-4,4,4-trifluorobutan-2-one is O=C(Cc1ccc(Sc2nc(Cl)cc(Nc3ccccn3)n2)cc1)CC(F)(F)F.

What is the InChIKey of 1-[4-[4-chloro-6-(pyridin-2-ylamino)pyrimidin-2-yl]sulfanylphenyl]-4,4,4-trifluorobutan-2-one?

The InChIKey is WOMBSBLVRBUJNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14ClF3N4OS/c20-15-10-17(26-16-3-1-2-8-24-16)27-18(25-15)29-14-6-4-12(5-7-14)9-13(28)11-19(21,22)23/h1-8,10H,9,11H2,(H,24,25,26,27).

What are the key properties of 1-[4-[4-chloro-6-(pyridin-2-ylamino)pyrimidin-2-yl]sulfanylphenyl]-4,4,4-trifluorobutan-2-one?

1-[4-[4-chloro-6-(pyridin-2-ylamino)pyrimidin-2-yl]sulfanylphenyl]-4,4,4-trifluorobutan-2-one has a molecular weight of 438.86 g/mol, XLogP of 5.48, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[4-chloro-6-(pyridin-2-ylamino)pyrimidin-2-yl]sulfanylphenyl]-4,4,4-trifluorobutan-2-one is sourced from PubChem (CID 58154331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).