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

C27H30N4O2 — CID 46070798

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

1-benzyl-3-[5-methyl-2-[3-[(2-methylphenyl)methyl]-2-oxo-1,3-diazinan-1-yl]phenyl]urea (PubChem CID 46070798) has the molecular formula C27H30N4O2 and a molecular weight of 442.56 g/mol. Its IUPAC name is 1-benzyl-3-[5-methyl-2-[3-[(2-methylphenyl)methyl]-2-oxo-1,3-diazinan-1-yl]phenyl]urea.

Molecular Properties

• Compound Name: 1-benzyl-3-[5-methyl-2-[3-[(2-methylphenyl)methyl]-2-oxo-1,3-diazinan-1-yl]phenyl]urea
• PubChem CID: 46070798
• Molecular Formula: C27H30N4O2
• Molecular Weight: 442.56 g/mol
• Exact Mass: 442.24
• IUPAC Name: 1-benzyl-3-[5-methyl-2-[3-[(2-methylphenyl)methyl]-2-oxo-1,3-diazinan-1-yl]phenyl]urea
• SMILES: Cc1ccc(N2CCCN(Cc3ccccc3C)C2=O)c(NC(=O)NCc2ccccc2)c1
• InChI: InChI=1S/C27H30N4O2/c1-20-13-14-25(24(17-20)29-26(32)28-18-22-10-4-3-5-11-22)31-16-8-15-30(27(31)33)19-23-12-7-6-9-21(23)2/h3-7,9-14,17H,8,15-16,18-19H2,1-2H3,(H2,28,29,32)
• InChIKey: ZJPMKSSCGZUZRG-UHFFFAOYSA-N
• XLogP: 5.46
• TPSA: 64.68 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 2
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	442.56
LogP ≤ 5	5.46
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	2

Frequently Asked Questions

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

The IUPAC name of 1-benzyl-3-[5-methyl-2-[3-[(2-methylphenyl)methyl]-2-oxo-1,3-diazinan-1-yl]phenyl]urea (CID 46070798) is 1-benzyl-3-[5-methyl-2-[3-[(2-methylphenyl)methyl]-2-oxo-1,3-diazinan-1-yl]phenyl]urea.

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

The canonical SMILES for 1-benzyl-3-[5-methyl-2-[3-[(2-methylphenyl)methyl]-2-oxo-1,3-diazinan-1-yl]phenyl]urea is Cc1ccc(N2CCCN(Cc3ccccc3C)C2=O)c(NC(=O)NCc2ccccc2)c1.

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

The InChIKey is ZJPMKSSCGZUZRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N4O2/c1-20-13-14-25(24(17-20)29-26(32)28-18-22-10-4-3-5-11-22)31-16-8-15-30(27(31)33)19-23-12-7-6-9-21(23)2/h3-7,9-14,17H,8,15-16,18-19H2,1-2H3,(H2,28,29,32).

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

1-benzyl-3-[5-methyl-2-[3-[(2-methylphenyl)methyl]-2-oxo-1,3-diazinan-1-yl]phenyl]urea has a molecular weight of 442.56 g/mol, XLogP of 5.46, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 1-benzyl-3-[5-methyl-2-[3-[(2-methylphenyl)methyl]-2-oxo-1,3-diazinan-1-yl]phenyl]urea is sourced from PubChem (CID 46070798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).