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

C16H30ClF3N6O — CID 145146967

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

1-[4-chloro-3-(trifluoromethyl)cyclohexyl]-3-[4-methyl-6-[2-(methylamino)ethylamino]-1,3-diazinan-2-yl]urea (PubChem CID 145146967) has the molecular formula C16H30ClF3N6O and a molecular weight of 414.90 g/mol. Its IUPAC name is 1-[4-chloro-3-(trifluoromethyl)cyclohexyl]-3-[4-methyl-6-[2-(methylamino)ethylamino]-1,3-diazinan-2-yl]urea.

Molecular Properties

• Compound Name: 1-[4-chloro-3-(trifluoromethyl)cyclohexyl]-3-[4-methyl-6-[2-(methylamino)ethylamino]-1,3-diazinan-2-yl]urea
• PubChem CID: 145146967
• Molecular Formula: C16H30ClF3N6O
• Molecular Weight: 414.90 g/mol
• Exact Mass: 414.21
• IUPAC Name: 1-[4-chloro-3-(trifluoromethyl)cyclohexyl]-3-[4-methyl-6-[2-(methylamino)ethylamino]-1,3-diazinan-2-yl]urea
• SMILES: CNCCNC1CC(C)NC(NC(=O)NC2CCC(Cl)C(C(F)(F)F)C2)N1
• InChI: InChI=1S/C16H30ClF3N6O/c1-9-7-13(22-6-5-21-2)25-14(23-9)26-15(27)24-10-3-4-12(17)11(8-10)16(18,19)20/h9-14,21-23,25H,3-8H2,1-2H3,(H2,24,26,27)
• InChIKey: AVDNRRFMBILDLP-UHFFFAOYSA-N
• XLogP: 1.01
• TPSA: 89.25 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	414.90
LogP ≤ 5	1.01
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 1-[4-chloro-3-(trifluoromethyl)cyclohexyl]-3-[4-methyl-6-[2-(methylamino)ethylamino]-1,3-diazinan-2-yl]urea (CID 145146967) is 1-[4-chloro-3-(trifluoromethyl)cyclohexyl]-3-[4-methyl-6-[2-(methylamino)ethylamino]-1,3-diazinan-2-yl]urea.

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

The canonical SMILES for 1-[4-chloro-3-(trifluoromethyl)cyclohexyl]-3-[4-methyl-6-[2-(methylamino)ethylamino]-1,3-diazinan-2-yl]urea is CNCCNC1CC(C)NC(NC(=O)NC2CCC(Cl)C(C(F)(F)F)C2)N1.

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

The InChIKey is AVDNRRFMBILDLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H30ClF3N6O/c1-9-7-13(22-6-5-21-2)25-14(23-9)26-15(27)24-10-3-4-12(17)11(8-10)16(18,19)20/h9-14,21-23,25H,3-8H2,1-2H3,(H2,24,26,27).

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

1-[4-chloro-3-(trifluoromethyl)cyclohexyl]-3-[4-methyl-6-[2-(methylamino)ethylamino]-1,3-diazinan-2-yl]urea has a molecular weight of 414.90 g/mol, XLogP of 1.01, 6 rotatable bonds, 6 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-chloro-3-(trifluoromethyl)cyclohexyl]-3-[4-methyl-6-[2-(methylamino)ethylamino]-1,3-diazinan-2-yl]urea is sourced from PubChem (CID 145146967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).