1-[2-[3-[(2,5-difluorophenyl)methyl]-2-oxo-1,3-diazinan-1-yl]-5-methylphenyl]-3-phenylurea

C25H24F2N4O2 — CID 46070837

About 1-[2-[3-[(2,5-difluorophenyl)methyl]-2-oxo-1,3-diazinan-1-yl]-5-methylphenyl]-3-phenylurea

1-[2-[3-[(2,5-difluorophenyl)methyl]-2-oxo-1,3-diazinan-1-yl]-5-methylphenyl]-3-phenylurea (PubChem CID 46070837) has the molecular formula C25H24F2N4O2 and a molecular weight of 450.49 g/mol. Its IUPAC name is 1-[2-[3-[(2,5-difluorophenyl)methyl]-2-oxo-1,3-diazinan-1-yl]-5-methylphenyl]-3-phenylurea.

Molecular Properties

• Compound Name: 1-[2-[3-[(2,5-difluorophenyl)methyl]-2-oxo-1,3-diazinan-1-yl]-5-methylphenyl]-3-phenylurea
• PubChem CID: 46070837
• Molecular Formula: C25H24F2N4O2
• Molecular Weight: 450.49 g/mol
• Exact Mass: 450.19
• IUPAC Name: 1-[2-[3-[(2,5-difluorophenyl)methyl]-2-oxo-1,3-diazinan-1-yl]-5-methylphenyl]-3-phenylurea
• SMILES: Cc1ccc(N2CCCN(Cc3cc(F)ccc3F)C2=O)c(NC(=O)Nc2ccccc2)c1
• InChI: InChI=1S/C25H24F2N4O2/c1-17-8-11-23(22(14-17)29-24(32)28-20-6-3-2-4-7-20)31-13-5-12-30(25(31)33)16-18-15-19(26)9-10-21(18)27/h2-4,6-11,14-15H,5,12-13,16H2,1H3,(H2,28,29,32)
• InChIKey: SJXACBDQZSFJII-UHFFFAOYSA-N
• XLogP: 5.75
• TPSA: 64.68 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 2
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	450.49
LogP ≤ 5	5.75
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	2

Frequently Asked Questions

What is the IUPAC name of 1-[2-[3-[(2,5-difluorophenyl)methyl]-2-oxo-1,3-diazinan-1-yl]-5-methylphenyl]-3-phenylurea?

The IUPAC name of 1-[2-[3-[(2,5-difluorophenyl)methyl]-2-oxo-1,3-diazinan-1-yl]-5-methylphenyl]-3-phenylurea (CID 46070837) is 1-[2-[3-[(2,5-difluorophenyl)methyl]-2-oxo-1,3-diazinan-1-yl]-5-methylphenyl]-3-phenylurea.

What is the SMILES notation for 1-[2-[3-[(2,5-difluorophenyl)methyl]-2-oxo-1,3-diazinan-1-yl]-5-methylphenyl]-3-phenylurea?

The canonical SMILES for 1-[2-[3-[(2,5-difluorophenyl)methyl]-2-oxo-1,3-diazinan-1-yl]-5-methylphenyl]-3-phenylurea is Cc1ccc(N2CCCN(Cc3cc(F)ccc3F)C2=O)c(NC(=O)Nc2ccccc2)c1.

What is the InChIKey of 1-[2-[3-[(2,5-difluorophenyl)methyl]-2-oxo-1,3-diazinan-1-yl]-5-methylphenyl]-3-phenylurea?

The InChIKey is SJXACBDQZSFJII-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24F2N4O2/c1-17-8-11-23(22(14-17)29-24(32)28-20-6-3-2-4-7-20)31-13-5-12-30(25(31)33)16-18-15-19(26)9-10-21(18)27/h2-4,6-11,14-15H,5,12-13,16H2,1H3,(H2,28,29,32).

What are the key properties of 1-[2-[3-[(2,5-difluorophenyl)methyl]-2-oxo-1,3-diazinan-1-yl]-5-methylphenyl]-3-phenylurea?

1-[2-[3-[(2,5-difluorophenyl)methyl]-2-oxo-1,3-diazinan-1-yl]-5-methylphenyl]-3-phenylurea has a molecular weight of 450.49 g/mol, XLogP of 5.75, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[3-[(2,5-difluorophenyl)methyl]-2-oxo-1,3-diazinan-1-yl]-5-methylphenyl]-3-phenylurea is sourced from PubChem (CID 46070837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).