1-(3-chloro-4-fluorophenyl)-3-[4-methyl-6-[2-(methylamino)ethylamino]-1,3-diazinan-2-yl]urea

C15H24ClFN6O — CID 145147169

About 1-(3-chloro-4-fluorophenyl)-3-[4-methyl-6-[2-(methylamino)ethylamino]-1,3-diazinan-2-yl]urea

1-(3-chloro-4-fluorophenyl)-3-[4-methyl-6-[2-(methylamino)ethylamino]-1,3-diazinan-2-yl]urea (PubChem CID 145147169) has the molecular formula C15H24ClFN6O and a molecular weight of 358.85 g/mol. Its IUPAC name is 1-(3-chloro-4-fluorophenyl)-3-[4-methyl-6-[2-(methylamino)ethylamino]-1,3-diazinan-2-yl]urea.

Molecular Properties

• Compound Name: 1-(3-chloro-4-fluorophenyl)-3-[4-methyl-6-[2-(methylamino)ethylamino]-1,3-diazinan-2-yl]urea
• PubChem CID: 145147169
• Molecular Formula: C15H24ClFN6O
• Molecular Weight: 358.85 g/mol
• Exact Mass: 358.17
• IUPAC Name: 1-(3-chloro-4-fluorophenyl)-3-[4-methyl-6-[2-(methylamino)ethylamino]-1,3-diazinan-2-yl]urea
• SMILES: CNCCNC1CC(C)NC(NC(=O)Nc2ccc(F)c(Cl)c2)N1
• InChI: InChI=1S/C15H24ClFN6O/c1-9-7-13(19-6-5-18-2)22-14(20-9)23-15(24)21-10-3-4-12(17)11(16)8-10/h3-4,8-9,13-14,18-20,22H,5-7H2,1-2H3,(H2,21,23,24)
• InChIKey: UIZOZEBTWSZMNC-UHFFFAOYSA-N
• XLogP: 0.99
• TPSA: 89.25 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 24
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	358.85
LogP ≤ 5	0.99
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-4-fluorophenyl)-3-[4-methyl-6-[2-(methylamino)ethylamino]-1,3-diazinan-2-yl]urea?

The IUPAC name of 1-(3-chloro-4-fluorophenyl)-3-[4-methyl-6-[2-(methylamino)ethylamino]-1,3-diazinan-2-yl]urea (CID 145147169) is 1-(3-chloro-4-fluorophenyl)-3-[4-methyl-6-[2-(methylamino)ethylamino]-1,3-diazinan-2-yl]urea.

What is the SMILES notation for 1-(3-chloro-4-fluorophenyl)-3-[4-methyl-6-[2-(methylamino)ethylamino]-1,3-diazinan-2-yl]urea?

The canonical SMILES for 1-(3-chloro-4-fluorophenyl)-3-[4-methyl-6-[2-(methylamino)ethylamino]-1,3-diazinan-2-yl]urea is CNCCNC1CC(C)NC(NC(=O)Nc2ccc(F)c(Cl)c2)N1.

What is the InChIKey of 1-(3-chloro-4-fluorophenyl)-3-[4-methyl-6-[2-(methylamino)ethylamino]-1,3-diazinan-2-yl]urea?

The InChIKey is UIZOZEBTWSZMNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24ClFN6O/c1-9-7-13(19-6-5-18-2)22-14(20-9)23-15(24)21-10-3-4-12(17)11(16)8-10/h3-4,8-9,13-14,18-20,22H,5-7H2,1-2H3,(H2,21,23,24).

What are the key properties of 1-(3-chloro-4-fluorophenyl)-3-[4-methyl-6-[2-(methylamino)ethylamino]-1,3-diazinan-2-yl]urea?

1-(3-chloro-4-fluorophenyl)-3-[4-methyl-6-[2-(methylamino)ethylamino]-1,3-diazinan-2-yl]urea has a molecular weight of 358.85 g/mol, XLogP of 0.99, 6 rotatable bonds, 6 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(3-chloro-4-fluorophenyl)-3-[4-methyl-6-[2-(methylamino)ethylamino]-1,3-diazinan-2-yl]urea is sourced from PubChem (CID 145147169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).