1-(3-chloro-4-fluorophenyl)-3-[2-[(2-methyl-7-oxo-[1,2]oxazolo[2,3-a]pyrimidin-5-yl)methylsulfanyl]phenyl]urea

C21H16ClFN4O3S — CID 50798666

About 1-(3-chloro-4-fluorophenyl)-3-[2-[(2-methyl-7-oxo-[1,2]oxazolo[2,3-a]pyrimidin-5-yl)methylsulfanyl]phenyl]urea

1-(3-chloro-4-fluorophenyl)-3-[2-[(2-methyl-7-oxo-[1,2]oxazolo[2,3-a]pyrimidin-5-yl)methylsulfanyl]phenyl]urea (PubChem CID 50798666) has the molecular formula C21H16ClFN4O3S and a molecular weight of 458.90 g/mol. Its IUPAC name is 1-(3-chloro-4-fluorophenyl)-3-[2-[(2-methyl-7-oxo-[1,2]oxazolo[2,3-a]pyrimidin-5-yl)methylsulfanyl]phenyl]urea.

Molecular Properties

• Compound Name: 1-(3-chloro-4-fluorophenyl)-3-[2-[(2-methyl-7-oxo-[1,2]oxazolo[2,3-a]pyrimidin-5-yl)methylsulfanyl]phenyl]urea
• PubChem CID: 50798666
• Molecular Formula: C21H16ClFN4O3S
• Molecular Weight: 458.90 g/mol
• Exact Mass: 458.06
• IUPAC Name: 1-(3-chloro-4-fluorophenyl)-3-[2-[(2-methyl-7-oxo-[1,2]oxazolo[2,3-a]pyrimidin-5-yl)methylsulfanyl]phenyl]urea
• SMILES: Cc1cc2nc(CSc3ccccc3NC(=O)Nc3ccc(F)c(Cl)c3)cc(=O)n2o1
• InChI: InChI=1S/C21H16ClFN4O3S/c1-12-8-19-24-14(10-20(28)27(19)30-12)11-31-18-5-3-2-4-17(18)26-21(29)25-13-6-7-16(23)15(22)9-13/h2-10H,11H2,1H3,(H2,25,26,29)
• InChIKey: CHULDAYVTORTQM-UHFFFAOYSA-N
• XLogP: 5.32
• TPSA: 88.64 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	458.90
LogP ≤ 5	5.32
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-4-fluorophenyl)-3-[2-[(2-methyl-7-oxo-[1,2]oxazolo[2,3-a]pyrimidin-5-yl)methylsulfanyl]phenyl]urea?

The IUPAC name of 1-(3-chloro-4-fluorophenyl)-3-[2-[(2-methyl-7-oxo-[1,2]oxazolo[2,3-a]pyrimidin-5-yl)methylsulfanyl]phenyl]urea (CID 50798666) is 1-(3-chloro-4-fluorophenyl)-3-[2-[(2-methyl-7-oxo-[1,2]oxazolo[2,3-a]pyrimidin-5-yl)methylsulfanyl]phenyl]urea.

What is the SMILES notation for 1-(3-chloro-4-fluorophenyl)-3-[2-[(2-methyl-7-oxo-[1,2]oxazolo[2,3-a]pyrimidin-5-yl)methylsulfanyl]phenyl]urea?

The canonical SMILES for 1-(3-chloro-4-fluorophenyl)-3-[2-[(2-methyl-7-oxo-[1,2]oxazolo[2,3-a]pyrimidin-5-yl)methylsulfanyl]phenyl]urea is Cc1cc2nc(CSc3ccccc3NC(=O)Nc3ccc(F)c(Cl)c3)cc(=O)n2o1.

What is the InChIKey of 1-(3-chloro-4-fluorophenyl)-3-[2-[(2-methyl-7-oxo-[1,2]oxazolo[2,3-a]pyrimidin-5-yl)methylsulfanyl]phenyl]urea?

The InChIKey is CHULDAYVTORTQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16ClFN4O3S/c1-12-8-19-24-14(10-20(28)27(19)30-12)11-31-18-5-3-2-4-17(18)26-21(29)25-13-6-7-16(23)15(22)9-13/h2-10H,11H2,1H3,(H2,25,26,29).

What are the key properties of 1-(3-chloro-4-fluorophenyl)-3-[2-[(2-methyl-7-oxo-[1,2]oxazolo[2,3-a]pyrimidin-5-yl)methylsulfanyl]phenyl]urea?

1-(3-chloro-4-fluorophenyl)-3-[2-[(2-methyl-7-oxo-[1,2]oxazolo[2,3-a]pyrimidin-5-yl)methylsulfanyl]phenyl]urea has a molecular weight of 458.90 g/mol, XLogP of 5.32, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(3-chloro-4-fluorophenyl)-3-[2-[(2-methyl-7-oxo-[1,2]oxazolo[2,3-a]pyrimidin-5-yl)methylsulfanyl]phenyl]urea is sourced from PubChem (CID 50798666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).