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

C25H23Cl2FN4O2 — CID 46070864

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

1-[2-[3-[(2-chloro-5-fluorophenyl)methyl]-2-oxo-1,3-diazinan-1-yl]-5-methylphenyl]-3-(3-chlorophenyl)urea (PubChem CID 46070864) has the molecular formula C25H23Cl2FN4O2 and a molecular weight of 501.39 g/mol. Its IUPAC name is 1-[2-[3-[(2-chloro-5-fluorophenyl)methyl]-2-oxo-1,3-diazinan-1-yl]-5-methylphenyl]-3-(3-chlorophenyl)urea.

Molecular Properties

• Compound Name: 1-[2-[3-[(2-chloro-5-fluorophenyl)methyl]-2-oxo-1,3-diazinan-1-yl]-5-methylphenyl]-3-(3-chlorophenyl)urea
• PubChem CID: 46070864
• Molecular Formula: C25H23Cl2FN4O2
• Molecular Weight: 501.39 g/mol
• Exact Mass: 500.12
• IUPAC Name: 1-[2-[3-[(2-chloro-5-fluorophenyl)methyl]-2-oxo-1,3-diazinan-1-yl]-5-methylphenyl]-3-(3-chlorophenyl)urea
• SMILES: Cc1ccc(N2CCCN(Cc3cc(F)ccc3Cl)C2=O)c(NC(=O)Nc2cccc(Cl)c2)c1
• InChI: InChI=1S/C25H23Cl2FN4O2/c1-16-6-9-23(22(12-16)30-24(33)29-20-5-2-4-18(26)14-20)32-11-3-10-31(25(32)34)15-17-13-19(28)7-8-21(17)27/h2,4-9,12-14H,3,10-11,15H2,1H3,(H2,29,30,33)
• InChIKey: FOHCMIIUCBGKNC-UHFFFAOYSA-N
• XLogP: 6.92
• TPSA: 64.68 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 2
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	501.39
LogP ≤ 5	6.92
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	2

Frequently Asked Questions

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

The IUPAC name of 1-[2-[3-[(2-chloro-5-fluorophenyl)methyl]-2-oxo-1,3-diazinan-1-yl]-5-methylphenyl]-3-(3-chlorophenyl)urea (CID 46070864) is 1-[2-[3-[(2-chloro-5-fluorophenyl)methyl]-2-oxo-1,3-diazinan-1-yl]-5-methylphenyl]-3-(3-chlorophenyl)urea.

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

The canonical SMILES for 1-[2-[3-[(2-chloro-5-fluorophenyl)methyl]-2-oxo-1,3-diazinan-1-yl]-5-methylphenyl]-3-(3-chlorophenyl)urea is Cc1ccc(N2CCCN(Cc3cc(F)ccc3Cl)C2=O)c(NC(=O)Nc2cccc(Cl)c2)c1.

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

The InChIKey is FOHCMIIUCBGKNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23Cl2FN4O2/c1-16-6-9-23(22(12-16)30-24(33)29-20-5-2-4-18(26)14-20)32-11-3-10-31(25(32)34)15-17-13-19(28)7-8-21(17)27/h2,4-9,12-14H,3,10-11,15H2,1H3,(H2,29,30,33).

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

1-[2-[3-[(2-chloro-5-fluorophenyl)methyl]-2-oxo-1,3-diazinan-1-yl]-5-methylphenyl]-3-(3-chlorophenyl)urea has a molecular weight of 501.39 g/mol, XLogP of 6.92, 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-chloro-5-fluorophenyl)methyl]-2-oxo-1,3-diazinan-1-yl]-5-methylphenyl]-3-(3-chlorophenyl)urea is sourced from PubChem (CID 46070864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).