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

C18H33ClF3N7O — CID 140900590

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

1-[4-chloro-3-(trifluoromethyl)cyclohexyl]-3-[4-(2-imidazolidin-4-ylethylamino)-6-methyl-1,3-diazinan-2-yl]urea (PubChem CID 140900590) has the molecular formula C18H33ClF3N7O and a molecular weight of 455.96 g/mol. Its IUPAC name is 1-[4-chloro-3-(trifluoromethyl)cyclohexyl]-3-[4-(2-imidazolidin-4-ylethylamino)-6-methyl-1,3-diazinan-2-yl]urea.

Molecular Properties

• Compound Name: 1-[4-chloro-3-(trifluoromethyl)cyclohexyl]-3-[4-(2-imidazolidin-4-ylethylamino)-6-methyl-1,3-diazinan-2-yl]urea
• PubChem CID: 140900590
• Molecular Formula: C18H33ClF3N7O
• Molecular Weight: 455.96 g/mol
• Exact Mass: 455.24
• IUPAC Name: 1-[4-chloro-3-(trifluoromethyl)cyclohexyl]-3-[4-(2-imidazolidin-4-ylethylamino)-6-methyl-1,3-diazinan-2-yl]urea
• SMILES: CC1CC(NCCC2CNCN2)NC(NC(=O)NC2CCC(Cl)C(C(F)(F)F)C2)N1
• InChI: InChI=1S/C18H33ClF3N7O/c1-10-6-15(24-5-4-12-8-23-9-25-12)28-16(26-10)29-17(30)27-11-2-3-14(19)13(7-11)18(20,21)22/h10-16,23-26,28H,2-9H2,1H3,(H2,27,29,30)
• InChIKey: XOSOSUCIKTUQJQ-UHFFFAOYSA-N
• XLogP: 0.70
• TPSA: 101.28 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	455.96
LogP ≤ 5	0.70
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 1-[4-chloro-3-(trifluoromethyl)cyclohexyl]-3-[4-(2-imidazolidin-4-ylethylamino)-6-methyl-1,3-diazinan-2-yl]urea (CID 140900590) is 1-[4-chloro-3-(trifluoromethyl)cyclohexyl]-3-[4-(2-imidazolidin-4-ylethylamino)-6-methyl-1,3-diazinan-2-yl]urea.

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

The canonical SMILES for 1-[4-chloro-3-(trifluoromethyl)cyclohexyl]-3-[4-(2-imidazolidin-4-ylethylamino)-6-methyl-1,3-diazinan-2-yl]urea is CC1CC(NCCC2CNCN2)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-(2-imidazolidin-4-ylethylamino)-6-methyl-1,3-diazinan-2-yl]urea?

The InChIKey is XOSOSUCIKTUQJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H33ClF3N7O/c1-10-6-15(24-5-4-12-8-23-9-25-12)28-16(26-10)29-17(30)27-11-2-3-14(19)13(7-11)18(20,21)22/h10-16,23-26,28H,2-9H2,1H3,(H2,27,29,30).

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

1-[4-chloro-3-(trifluoromethyl)cyclohexyl]-3-[4-(2-imidazolidin-4-ylethylamino)-6-methyl-1,3-diazinan-2-yl]urea has a molecular weight of 455.96 g/mol, XLogP of 0.70, 6 rotatable bonds, 7 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-chloro-3-(trifluoromethyl)cyclohexyl]-3-[4-(2-imidazolidin-4-ylethylamino)-6-methyl-1,3-diazinan-2-yl]urea is sourced from PubChem (CID 140900590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).