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

C24H22N4O3S — CID 46331970

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

1-(2-methoxyphenyl)-3-[2-[(8-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]phenyl]urea (PubChem CID 46331970) has the molecular formula C24H22N4O3S and a molecular weight of 446.53 g/mol. Its IUPAC name is 1-(2-methoxyphenyl)-3-[2-[(8-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]phenyl]urea.

Molecular Properties

• Compound Name: 1-(2-methoxyphenyl)-3-[2-[(8-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]phenyl]urea
• PubChem CID: 46331970
• Molecular Formula: C24H22N4O3S
• Molecular Weight: 446.53 g/mol
• Exact Mass: 446.14
• IUPAC Name: 1-(2-methoxyphenyl)-3-[2-[(8-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]phenyl]urea
• SMILES: COc1ccccc1NC(=O)Nc1ccccc1SCc1cc(=O)n2ccc(C)cc2n1
• InChI: InChI=1S/C24H22N4O3S/c1-16-11-12-28-22(13-16)25-17(14-23(28)29)15-32-21-10-6-4-8-19(21)27-24(30)26-18-7-3-5-9-20(18)31-2/h3-14H,15H2,1-2H3,(H2,26,27,30)
• InChIKey: SHZSVEGJRAEQDH-UHFFFAOYSA-N
• XLogP: 4.95
• TPSA: 84.73 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	446.53
LogP ≤ 5	4.95
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 1-(2-methoxyphenyl)-3-[2-[(8-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]phenyl]urea (CID 46331970) is 1-(2-methoxyphenyl)-3-[2-[(8-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]phenyl]urea.

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

The canonical SMILES for 1-(2-methoxyphenyl)-3-[2-[(8-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]phenyl]urea is COc1ccccc1NC(=O)Nc1ccccc1SCc1cc(=O)n2ccc(C)cc2n1.

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

The InChIKey is SHZSVEGJRAEQDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22N4O3S/c1-16-11-12-28-22(13-16)25-17(14-23(28)29)15-32-21-10-6-4-8-19(21)27-24(30)26-18-7-3-5-9-20(18)31-2/h3-14H,15H2,1-2H3,(H2,26,27,30).

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

1-(2-methoxyphenyl)-3-[2-[(8-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]phenyl]urea has a molecular weight of 446.53 g/mol, XLogP of 4.95, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(2-methoxyphenyl)-3-[2-[(8-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]phenyl]urea is sourced from PubChem (CID 46331970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).