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

C26H27ClN4O3 — CID 46070813

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

1-(3-chlorophenyl)-3-[2-[3-[(3-methoxyphenyl)methyl]-2-oxo-1,3-diazinan-1-yl]-5-methylphenyl]urea (PubChem CID 46070813) has the molecular formula C26H27ClN4O3 and a molecular weight of 478.98 g/mol. Its IUPAC name is 1-(3-chlorophenyl)-3-[2-[3-[(3-methoxyphenyl)methyl]-2-oxo-1,3-diazinan-1-yl]-5-methylphenyl]urea.

Molecular Properties

• Compound Name: 1-(3-chlorophenyl)-3-[2-[3-[(3-methoxyphenyl)methyl]-2-oxo-1,3-diazinan-1-yl]-5-methylphenyl]urea
• PubChem CID: 46070813
• Molecular Formula: C26H27ClN4O3
• Molecular Weight: 478.98 g/mol
• Exact Mass: 478.18
• IUPAC Name: 1-(3-chlorophenyl)-3-[2-[3-[(3-methoxyphenyl)methyl]-2-oxo-1,3-diazinan-1-yl]-5-methylphenyl]urea
• SMILES: COc1cccc(CN2CCCN(c3ccc(C)cc3NC(=O)Nc3cccc(Cl)c3)C2=O)c1
• InChI: InChI=1S/C26H27ClN4O3/c1-18-10-11-24(23(14-18)29-25(32)28-21-8-4-7-20(27)16-21)31-13-5-12-30(26(31)33)17-19-6-3-9-22(15-19)34-2/h3-4,6-11,14-16H,5,12-13,17H2,1-2H3,(H2,28,29,32)
• InChIKey: IWMPDLQMZARLAD-UHFFFAOYSA-N
• XLogP: 6.13
• TPSA: 73.91 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	478.98
LogP ≤ 5	6.13
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

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

The IUPAC name of 1-(3-chlorophenyl)-3-[2-[3-[(3-methoxyphenyl)methyl]-2-oxo-1,3-diazinan-1-yl]-5-methylphenyl]urea (CID 46070813) is 1-(3-chlorophenyl)-3-[2-[3-[(3-methoxyphenyl)methyl]-2-oxo-1,3-diazinan-1-yl]-5-methylphenyl]urea.

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

The canonical SMILES for 1-(3-chlorophenyl)-3-[2-[3-[(3-methoxyphenyl)methyl]-2-oxo-1,3-diazinan-1-yl]-5-methylphenyl]urea is COc1cccc(CN2CCCN(c3ccc(C)cc3NC(=O)Nc3cccc(Cl)c3)C2=O)c1.

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

The InChIKey is IWMPDLQMZARLAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27ClN4O3/c1-18-10-11-24(23(14-18)29-25(32)28-21-8-4-7-20(27)16-21)31-13-5-12-30(26(31)33)17-19-6-3-9-22(15-19)34-2/h3-4,6-11,14-16H,5,12-13,17H2,1-2H3,(H2,28,29,32).

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

1-(3-chlorophenyl)-3-[2-[3-[(3-methoxyphenyl)methyl]-2-oxo-1,3-diazinan-1-yl]-5-methylphenyl]urea has a molecular weight of 478.98 g/mol, XLogP of 6.13, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(3-chlorophenyl)-3-[2-[3-[(3-methoxyphenyl)methyl]-2-oxo-1,3-diazinan-1-yl]-5-methylphenyl]urea is sourced from PubChem (CID 46070813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).