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

C22H20N4O3S — CID 50798716

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

1-[4-[(2-methyl-7-oxo-[1,2]oxazolo[2,3-a]pyrimidin-5-yl)methylsulfanyl]phenyl]-3-(3-methylphenyl)urea (PubChem CID 50798716) has the molecular formula C22H20N4O3S and a molecular weight of 420.49 g/mol. Its IUPAC name is 1-[4-[(2-methyl-7-oxo-[1,2]oxazolo[2,3-a]pyrimidin-5-yl)methylsulfanyl]phenyl]-3-(3-methylphenyl)urea.

Molecular Properties

• Compound Name: 1-[4-[(2-methyl-7-oxo-[1,2]oxazolo[2,3-a]pyrimidin-5-yl)methylsulfanyl]phenyl]-3-(3-methylphenyl)urea
• PubChem CID: 50798716
• Molecular Formula: C22H20N4O3S
• Molecular Weight: 420.49 g/mol
• Exact Mass: 420.13
• IUPAC Name: 1-[4-[(2-methyl-7-oxo-[1,2]oxazolo[2,3-a]pyrimidin-5-yl)methylsulfanyl]phenyl]-3-(3-methylphenyl)urea
• SMILES: Cc1cccc(NC(=O)Nc2ccc(SCc3cc(=O)n4oc(C)cc4n3)cc2)c1
• InChI: InChI=1S/C22H20N4O3S/c1-14-4-3-5-17(10-14)25-22(28)24-16-6-8-19(9-7-16)30-13-18-12-21(27)26-20(23-18)11-15(2)29-26/h3-12H,13H2,1-2H3,(H2,24,25,28)
• InChIKey: AAVHPYZIUAFVFE-UHFFFAOYSA-N
• XLogP: 4.84
• TPSA: 88.64 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	420.49
LogP ≤ 5	4.84
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 1-[4-[(2-methyl-7-oxo-[1,2]oxazolo[2,3-a]pyrimidin-5-yl)methylsulfanyl]phenyl]-3-(3-methylphenyl)urea (CID 50798716) is 1-[4-[(2-methyl-7-oxo-[1,2]oxazolo[2,3-a]pyrimidin-5-yl)methylsulfanyl]phenyl]-3-(3-methylphenyl)urea.

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

The canonical SMILES for 1-[4-[(2-methyl-7-oxo-[1,2]oxazolo[2,3-a]pyrimidin-5-yl)methylsulfanyl]phenyl]-3-(3-methylphenyl)urea is Cc1cccc(NC(=O)Nc2ccc(SCc3cc(=O)n4oc(C)cc4n3)cc2)c1.

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

The InChIKey is AAVHPYZIUAFVFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N4O3S/c1-14-4-3-5-17(10-14)25-22(28)24-16-6-8-19(9-7-16)30-13-18-12-21(27)26-20(23-18)11-15(2)29-26/h3-12H,13H2,1-2H3,(H2,24,25,28).

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

1-[4-[(2-methyl-7-oxo-[1,2]oxazolo[2,3-a]pyrimidin-5-yl)methylsulfanyl]phenyl]-3-(3-methylphenyl)urea has a molecular weight of 420.49 g/mol, XLogP of 4.84, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[(2-methyl-7-oxo-[1,2]oxazolo[2,3-a]pyrimidin-5-yl)methylsulfanyl]phenyl]-3-(3-methylphenyl)urea is sourced from PubChem (CID 50798716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).