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

C16H32ClFN6O — CID 140900446

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

1-(3-chloro-4-fluorocyclohexyl)-3-[4-methyl-6-[3-(methylamino)propylamino]-1,3-diazinan-2-yl]urea (PubChem CID 140900446) has the molecular formula C16H32ClFN6O and a molecular weight of 378.92 g/mol. Its IUPAC name is 1-(3-chloro-4-fluorocyclohexyl)-3-[4-methyl-6-[3-(methylamino)propylamino]-1,3-diazinan-2-yl]urea.

Molecular Properties

• Compound Name: 1-(3-chloro-4-fluorocyclohexyl)-3-[4-methyl-6-[3-(methylamino)propylamino]-1,3-diazinan-2-yl]urea
• PubChem CID: 140900446
• Molecular Formula: C16H32ClFN6O
• Molecular Weight: 378.92 g/mol
• Exact Mass: 378.23
• IUPAC Name: 1-(3-chloro-4-fluorocyclohexyl)-3-[4-methyl-6-[3-(methylamino)propylamino]-1,3-diazinan-2-yl]urea
• SMILES: CNCCCNC1CC(C)NC(NC(=O)NC2CCC(F)C(Cl)C2)N1
• InChI: InChI=1S/C16H32ClFN6O/c1-10-8-14(20-7-3-6-19-2)23-15(21-10)24-16(25)22-11-4-5-13(18)12(17)9-11/h10-15,19-21,23H,3-9H2,1-2H3,(H2,22,24,25)
• InChIKey: RAIOLEBIGNEDRF-UHFFFAOYSA-N
• XLogP: 0.56
• TPSA: 89.25 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	378.92
LogP ≤ 5	0.56
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-(3-chloro-4-fluorocyclohexyl)-3-[4-methyl-6-[3-(methylamino)propylamino]-1,3-diazinan-2-yl]urea?

The IUPAC name of 1-(3-chloro-4-fluorocyclohexyl)-3-[4-methyl-6-[3-(methylamino)propylamino]-1,3-diazinan-2-yl]urea (CID 140900446) is 1-(3-chloro-4-fluorocyclohexyl)-3-[4-methyl-6-[3-(methylamino)propylamino]-1,3-diazinan-2-yl]urea.

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

The canonical SMILES for 1-(3-chloro-4-fluorocyclohexyl)-3-[4-methyl-6-[3-(methylamino)propylamino]-1,3-diazinan-2-yl]urea is CNCCCNC1CC(C)NC(NC(=O)NC2CCC(F)C(Cl)C2)N1.

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

The InChIKey is RAIOLEBIGNEDRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H32ClFN6O/c1-10-8-14(20-7-3-6-19-2)23-15(21-10)24-16(25)22-11-4-5-13(18)12(17)9-11/h10-15,19-21,23H,3-9H2,1-2H3,(H2,22,24,25).

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

1-(3-chloro-4-fluorocyclohexyl)-3-[4-methyl-6-[3-(methylamino)propylamino]-1,3-diazinan-2-yl]urea has a molecular weight of 378.92 g/mol, XLogP of 0.56, 7 rotatable bonds, 6 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(3-chloro-4-fluorocyclohexyl)-3-[4-methyl-6-[3-(methylamino)propylamino]-1,3-diazinan-2-yl]urea is sourced from PubChem (CID 140900446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).