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

C26H27ClN4O4 — CID 46041024

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

1-(3-chlorophenyl)-3-[3-[3-[(3,5-dimethoxyphenyl)methyl]-2-oxo-1,3-diazinan-1-yl]phenyl]urea (PubChem CID 46041024) has the molecular formula C26H27ClN4O4 and a molecular weight of 494.98 g/mol. Its IUPAC name is 1-(3-chlorophenyl)-3-[3-[3-[(3,5-dimethoxyphenyl)methyl]-2-oxo-1,3-diazinan-1-yl]phenyl]urea.

Molecular Properties

• Compound Name: 1-(3-chlorophenyl)-3-[3-[3-[(3,5-dimethoxyphenyl)methyl]-2-oxo-1,3-diazinan-1-yl]phenyl]urea
• PubChem CID: 46041024
• Molecular Formula: C26H27ClN4O4
• Molecular Weight: 494.98 g/mol
• Exact Mass: 494.17
• IUPAC Name: 1-(3-chlorophenyl)-3-[3-[3-[(3,5-dimethoxyphenyl)methyl]-2-oxo-1,3-diazinan-1-yl]phenyl]urea
• SMILES: COc1cc(CN2CCCN(c3cccc(NC(=O)Nc4cccc(Cl)c4)c3)C2=O)cc(OC)c1
• InChI: InChI=1S/C26H27ClN4O4/c1-34-23-12-18(13-24(16-23)35-2)17-30-10-5-11-31(26(30)33)22-9-4-8-21(15-22)29-25(32)28-20-7-3-6-19(27)14-20/h3-4,6-9,12-16H,5,10-11,17H2,1-2H3,(H2,28,29,32)
• InChIKey: OHAGXVOHJHURNB-UHFFFAOYSA-N
• XLogP: 5.83
• TPSA: 83.14 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	494.98
LogP ≤ 5	5.83
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of 1-(3-chlorophenyl)-3-[3-[3-[(3,5-dimethoxyphenyl)methyl]-2-oxo-1,3-diazinan-1-yl]phenyl]urea (CID 46041024) is 1-(3-chlorophenyl)-3-[3-[3-[(3,5-dimethoxyphenyl)methyl]-2-oxo-1,3-diazinan-1-yl]phenyl]urea.

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

The canonical SMILES for 1-(3-chlorophenyl)-3-[3-[3-[(3,5-dimethoxyphenyl)methyl]-2-oxo-1,3-diazinan-1-yl]phenyl]urea is COc1cc(CN2CCCN(c3cccc(NC(=O)Nc4cccc(Cl)c4)c3)C2=O)cc(OC)c1.

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

The InChIKey is OHAGXVOHJHURNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27ClN4O4/c1-34-23-12-18(13-24(16-23)35-2)17-30-10-5-11-31(26(30)33)22-9-4-8-21(15-22)29-25(32)28-20-7-3-6-19(27)14-20/h3-4,6-9,12-16H,5,10-11,17H2,1-2H3,(H2,28,29,32).

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

1-(3-chlorophenyl)-3-[3-[3-[(3,5-dimethoxyphenyl)methyl]-2-oxo-1,3-diazinan-1-yl]phenyl]urea has a molecular weight of 494.98 g/mol, XLogP of 5.83, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(3-chlorophenyl)-3-[3-[3-[(3,5-dimethoxyphenyl)methyl]-2-oxo-1,3-diazinan-1-yl]phenyl]urea is sourced from PubChem (CID 46041024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).