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

C22H20N4O4S — CID 50798754

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

1-(3-methoxyphenyl)-3-[4-[(2-methyl-7-oxo-[1,2]oxazolo[2,3-a]pyrimidin-5-yl)methylsulfanyl]phenyl]urea (PubChem CID 50798754) has the molecular formula C22H20N4O4S and a molecular weight of 436.49 g/mol. Its IUPAC name is 1-(3-methoxyphenyl)-3-[4-[(2-methyl-7-oxo-[1,2]oxazolo[2,3-a]pyrimidin-5-yl)methylsulfanyl]phenyl]urea.

Molecular Properties

• Compound Name: 1-(3-methoxyphenyl)-3-[4-[(2-methyl-7-oxo-[1,2]oxazolo[2,3-a]pyrimidin-5-yl)methylsulfanyl]phenyl]urea
• PubChem CID: 50798754
• Molecular Formula: C22H20N4O4S
• Molecular Weight: 436.49 g/mol
• Exact Mass: 436.12
• IUPAC Name: 1-(3-methoxyphenyl)-3-[4-[(2-methyl-7-oxo-[1,2]oxazolo[2,3-a]pyrimidin-5-yl)methylsulfanyl]phenyl]urea
• SMILES: COc1cccc(NC(=O)Nc2ccc(SCc3cc(=O)n4oc(C)cc4n3)cc2)c1
• InChI: InChI=1S/C22H20N4O4S/c1-14-10-20-23-17(12-21(27)26(20)30-14)13-31-19-8-6-15(7-9-19)24-22(28)25-16-4-3-5-18(11-16)29-2/h3-12H,13H2,1-2H3,(H2,24,25,28)
• InChIKey: WWXLCHJOBPHSGE-UHFFFAOYSA-N
• XLogP: 4.54
• TPSA: 97.87 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	436.49
LogP ≤ 5	4.54
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 1-(3-methoxyphenyl)-3-[4-[(2-methyl-7-oxo-[1,2]oxazolo[2,3-a]pyrimidin-5-yl)methylsulfanyl]phenyl]urea (CID 50798754) is 1-(3-methoxyphenyl)-3-[4-[(2-methyl-7-oxo-[1,2]oxazolo[2,3-a]pyrimidin-5-yl)methylsulfanyl]phenyl]urea.

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

The canonical SMILES for 1-(3-methoxyphenyl)-3-[4-[(2-methyl-7-oxo-[1,2]oxazolo[2,3-a]pyrimidin-5-yl)methylsulfanyl]phenyl]urea is COc1cccc(NC(=O)Nc2ccc(SCc3cc(=O)n4oc(C)cc4n3)cc2)c1.

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

The InChIKey is WWXLCHJOBPHSGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N4O4S/c1-14-10-20-23-17(12-21(27)26(20)30-14)13-31-19-8-6-15(7-9-19)24-22(28)25-16-4-3-5-18(11-16)29-2/h3-12H,13H2,1-2H3,(H2,24,25,28).

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

1-(3-methoxyphenyl)-3-[4-[(2-methyl-7-oxo-[1,2]oxazolo[2,3-a]pyrimidin-5-yl)methylsulfanyl]phenyl]urea has a molecular weight of 436.49 g/mol, XLogP of 4.54, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(3-methoxyphenyl)-3-[4-[(2-methyl-7-oxo-[1,2]oxazolo[2,3-a]pyrimidin-5-yl)methylsulfanyl]phenyl]urea is sourced from PubChem (CID 50798754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).