1-(2-ethoxyphenyl)-3-[2-[(8-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]phenyl]urea

C25H24N4O3S — CID 46331971

About 1-(2-ethoxyphenyl)-3-[2-[(8-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]phenyl]urea

1-(2-ethoxyphenyl)-3-[2-[(8-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]phenyl]urea (PubChem CID 46331971) has the molecular formula C25H24N4O3S and a molecular weight of 460.56 g/mol. Its IUPAC name is 1-(2-ethoxyphenyl)-3-[2-[(8-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]phenyl]urea.

Molecular Properties

• Compound Name: 1-(2-ethoxyphenyl)-3-[2-[(8-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]phenyl]urea
• PubChem CID: 46331971
• Molecular Formula: C25H24N4O3S
• Molecular Weight: 460.56 g/mol
• Exact Mass: 460.16
• IUPAC Name: 1-(2-ethoxyphenyl)-3-[2-[(8-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]phenyl]urea
• SMILES: CCOc1ccccc1NC(=O)Nc1ccccc1SCc1cc(=O)n2ccc(C)cc2n1
• InChI: InChI=1S/C25H24N4O3S/c1-3-32-21-10-6-4-8-19(21)27-25(31)28-20-9-5-7-11-22(20)33-16-18-15-24(30)29-13-12-17(2)14-23(29)26-18/h4-15H,3,16H2,1-2H3,(H2,27,28,31)
• InChIKey: YEXNKZXXOVGLIJ-UHFFFAOYSA-N
• XLogP: 5.34
• TPSA: 84.73 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	460.56
LogP ≤ 5	5.34
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-(2-ethoxyphenyl)-3-[2-[(8-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]phenyl]urea?

The IUPAC name of 1-(2-ethoxyphenyl)-3-[2-[(8-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]phenyl]urea (CID 46331971) is 1-(2-ethoxyphenyl)-3-[2-[(8-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]phenyl]urea.

What is the SMILES notation for 1-(2-ethoxyphenyl)-3-[2-[(8-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]phenyl]urea?

The canonical SMILES for 1-(2-ethoxyphenyl)-3-[2-[(8-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]phenyl]urea is CCOc1ccccc1NC(=O)Nc1ccccc1SCc1cc(=O)n2ccc(C)cc2n1.

What is the InChIKey of 1-(2-ethoxyphenyl)-3-[2-[(8-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]phenyl]urea?

The InChIKey is YEXNKZXXOVGLIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24N4O3S/c1-3-32-21-10-6-4-8-19(21)27-25(31)28-20-9-5-7-11-22(20)33-16-18-15-24(30)29-13-12-17(2)14-23(29)26-18/h4-15H,3,16H2,1-2H3,(H2,27,28,31).

What are the key properties of 1-(2-ethoxyphenyl)-3-[2-[(8-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]phenyl]urea?

1-(2-ethoxyphenyl)-3-[2-[(8-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]phenyl]urea has a molecular weight of 460.56 g/mol, XLogP of 5.34, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(2-ethoxyphenyl)-3-[2-[(8-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]phenyl]urea is sourced from PubChem (CID 46331971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).