1-[2-[3-[(2,4-difluorophenyl)methyl]-2-oxo-1,3-diazinan-1-yl]-5-methylphenyl]-3-(4-methylphenyl)urea

C26H26F2N4O2 — CID 46070805

About 1-[2-[3-[(2,4-difluorophenyl)methyl]-2-oxo-1,3-diazinan-1-yl]-5-methylphenyl]-3-(4-methylphenyl)urea

1-[2-[3-[(2,4-difluorophenyl)methyl]-2-oxo-1,3-diazinan-1-yl]-5-methylphenyl]-3-(4-methylphenyl)urea (PubChem CID 46070805) has the molecular formula C26H26F2N4O2 and a molecular weight of 464.52 g/mol. Its IUPAC name is 1-[2-[3-[(2,4-difluorophenyl)methyl]-2-oxo-1,3-diazinan-1-yl]-5-methylphenyl]-3-(4-methylphenyl)urea.

Molecular Properties

• Compound Name: 1-[2-[3-[(2,4-difluorophenyl)methyl]-2-oxo-1,3-diazinan-1-yl]-5-methylphenyl]-3-(4-methylphenyl)urea
• PubChem CID: 46070805
• Molecular Formula: C26H26F2N4O2
• Molecular Weight: 464.52 g/mol
• Exact Mass: 464.20
• IUPAC Name: 1-[2-[3-[(2,4-difluorophenyl)methyl]-2-oxo-1,3-diazinan-1-yl]-5-methylphenyl]-3-(4-methylphenyl)urea
• SMILES: Cc1ccc(NC(=O)Nc2cc(C)ccc2N2CCCN(Cc3ccc(F)cc3F)C2=O)cc1
• InChI: InChI=1S/C26H26F2N4O2/c1-17-4-9-21(10-5-17)29-25(33)30-23-14-18(2)6-11-24(23)32-13-3-12-31(26(32)34)16-19-7-8-20(27)15-22(19)28/h4-11,14-15H,3,12-13,16H2,1-2H3,(H2,29,30,33)
• InChIKey: MPFAZRWEKWELLY-UHFFFAOYSA-N
• XLogP: 6.06
• TPSA: 64.68 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 2
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	464.52
LogP ≤ 5	6.06
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	2

Frequently Asked Questions

What is the IUPAC name of 1-[2-[3-[(2,4-difluorophenyl)methyl]-2-oxo-1,3-diazinan-1-yl]-5-methylphenyl]-3-(4-methylphenyl)urea?

The IUPAC name of 1-[2-[3-[(2,4-difluorophenyl)methyl]-2-oxo-1,3-diazinan-1-yl]-5-methylphenyl]-3-(4-methylphenyl)urea (CID 46070805) is 1-[2-[3-[(2,4-difluorophenyl)methyl]-2-oxo-1,3-diazinan-1-yl]-5-methylphenyl]-3-(4-methylphenyl)urea.

What is the SMILES notation for 1-[2-[3-[(2,4-difluorophenyl)methyl]-2-oxo-1,3-diazinan-1-yl]-5-methylphenyl]-3-(4-methylphenyl)urea?

The canonical SMILES for 1-[2-[3-[(2,4-difluorophenyl)methyl]-2-oxo-1,3-diazinan-1-yl]-5-methylphenyl]-3-(4-methylphenyl)urea is Cc1ccc(NC(=O)Nc2cc(C)ccc2N2CCCN(Cc3ccc(F)cc3F)C2=O)cc1.

What is the InChIKey of 1-[2-[3-[(2,4-difluorophenyl)methyl]-2-oxo-1,3-diazinan-1-yl]-5-methylphenyl]-3-(4-methylphenyl)urea?

The InChIKey is MPFAZRWEKWELLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26F2N4O2/c1-17-4-9-21(10-5-17)29-25(33)30-23-14-18(2)6-11-24(23)32-13-3-12-31(26(32)34)16-19-7-8-20(27)15-22(19)28/h4-11,14-15H,3,12-13,16H2,1-2H3,(H2,29,30,33).

What are the key properties of 1-[2-[3-[(2,4-difluorophenyl)methyl]-2-oxo-1,3-diazinan-1-yl]-5-methylphenyl]-3-(4-methylphenyl)urea?

1-[2-[3-[(2,4-difluorophenyl)methyl]-2-oxo-1,3-diazinan-1-yl]-5-methylphenyl]-3-(4-methylphenyl)urea has a molecular weight of 464.52 g/mol, XLogP of 6.06, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[3-[(2,4-difluorophenyl)methyl]-2-oxo-1,3-diazinan-1-yl]-5-methylphenyl]-3-(4-methylphenyl)urea is sourced from PubChem (CID 46070805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).