1-(4-fluorophenyl)-3-[2-[(7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]phenyl]urea

C23H19FN4O2S — CID 46331968

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

1-(4-fluorophenyl)-3-[2-[(7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]phenyl]urea (PubChem CID 46331968) has the molecular formula C23H19FN4O2S and a molecular weight of 434.50 g/mol. Its IUPAC name is 1-(4-fluorophenyl)-3-[2-[(7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]phenyl]urea.

Molecular Properties

• Compound Name: 1-(4-fluorophenyl)-3-[2-[(7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]phenyl]urea
• PubChem CID: 46331968
• Molecular Formula: C23H19FN4O2S
• Molecular Weight: 434.50 g/mol
• Exact Mass: 434.12
• IUPAC Name: 1-(4-fluorophenyl)-3-[2-[(7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]phenyl]urea
• SMILES: Cc1ccc2nc(CSc3ccccc3NC(=O)Nc3ccc(F)cc3)cc(=O)n2c1
• InChI: InChI=1S/C23H19FN4O2S/c1-15-6-11-21-25-18(12-22(29)28(21)13-15)14-31-20-5-3-2-4-19(20)27-23(30)26-17-9-7-16(24)8-10-17/h2-13H,14H2,1H3,(H2,26,27,30)
• InChIKey: OJXAQQZJVZLFEE-UHFFFAOYSA-N
• XLogP: 5.08
• TPSA: 75.50 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	434.50
LogP ≤ 5	5.08
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 1-(4-fluorophenyl)-3-[2-[(7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]phenyl]urea (CID 46331968) is 1-(4-fluorophenyl)-3-[2-[(7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]phenyl]urea.

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

The canonical SMILES for 1-(4-fluorophenyl)-3-[2-[(7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]phenyl]urea is Cc1ccc2nc(CSc3ccccc3NC(=O)Nc3ccc(F)cc3)cc(=O)n2c1.

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

The InChIKey is OJXAQQZJVZLFEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19FN4O2S/c1-15-6-11-21-25-18(12-22(29)28(21)13-15)14-31-20-5-3-2-4-19(20)27-23(30)26-17-9-7-16(24)8-10-17/h2-13H,14H2,1H3,(H2,26,27,30).

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

1-(4-fluorophenyl)-3-[2-[(7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]phenyl]urea has a molecular weight of 434.50 g/mol, XLogP of 5.08, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(4-fluorophenyl)-3-[2-[(7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]phenyl]urea is sourced from PubChem (CID 46331968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).