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

C27H30N4O2 — CID 46070818

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

1-[5-methyl-2-[2-oxo-3-(1-phenylethyl)-1,3-diazinan-1-yl]phenyl]-3-(4-methylphenyl)urea (PubChem CID 46070818) has the molecular formula C27H30N4O2 and a molecular weight of 442.56 g/mol. Its IUPAC name is 1-[5-methyl-2-[2-oxo-3-(1-phenylethyl)-1,3-diazinan-1-yl]phenyl]-3-(4-methylphenyl)urea.

Molecular Properties

• Compound Name: 1-[5-methyl-2-[2-oxo-3-(1-phenylethyl)-1,3-diazinan-1-yl]phenyl]-3-(4-methylphenyl)urea
• PubChem CID: 46070818
• Molecular Formula: C27H30N4O2
• Molecular Weight: 442.56 g/mol
• Exact Mass: 442.24
• IUPAC Name: 1-[5-methyl-2-[2-oxo-3-(1-phenylethyl)-1,3-diazinan-1-yl]phenyl]-3-(4-methylphenyl)urea
• SMILES: Cc1ccc(NC(=O)Nc2cc(C)ccc2N2CCCN(C(C)c3ccccc3)C2=O)cc1
• InChI: InChI=1S/C27H30N4O2/c1-19-10-13-23(14-11-19)28-26(32)29-24-18-20(2)12-15-25(24)31-17-7-16-30(27(31)33)21(3)22-8-5-4-6-9-22/h4-6,8-15,18,21H,7,16-17H2,1-3H3,(H2,28,29,32)
• InChIKey: JYLYELYJVTWMAE-UHFFFAOYSA-N
• XLogP: 6.34
• 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	442.56
LogP ≤ 5	6.34
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	2

Frequently Asked Questions

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

The IUPAC name of 1-[5-methyl-2-[2-oxo-3-(1-phenylethyl)-1,3-diazinan-1-yl]phenyl]-3-(4-methylphenyl)urea (CID 46070818) is 1-[5-methyl-2-[2-oxo-3-(1-phenylethyl)-1,3-diazinan-1-yl]phenyl]-3-(4-methylphenyl)urea.

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

The canonical SMILES for 1-[5-methyl-2-[2-oxo-3-(1-phenylethyl)-1,3-diazinan-1-yl]phenyl]-3-(4-methylphenyl)urea is Cc1ccc(NC(=O)Nc2cc(C)ccc2N2CCCN(C(C)c3ccccc3)C2=O)cc1.

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

The InChIKey is JYLYELYJVTWMAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N4O2/c1-19-10-13-23(14-11-19)28-26(32)29-24-18-20(2)12-15-25(24)31-17-7-16-30(27(31)33)21(3)22-8-5-4-6-9-22/h4-6,8-15,18,21H,7,16-17H2,1-3H3,(H2,28,29,32).

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

1-[5-methyl-2-[2-oxo-3-(1-phenylethyl)-1,3-diazinan-1-yl]phenyl]-3-(4-methylphenyl)urea has a molecular weight of 442.56 g/mol, XLogP of 6.34, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[5-methyl-2-[2-oxo-3-(1-phenylethyl)-1,3-diazinan-1-yl]phenyl]-3-(4-methylphenyl)urea is sourced from PubChem (CID 46070818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).