1-[4-(2-aminoethylamino)-6-methyl-1,3-diazinan-2-yl]-3-[4-(trifluoromethoxy)cyclohexyl]urea

C15H29F3N6O2 — CID 140900567

About 1-[4-(2-aminoethylamino)-6-methyl-1,3-diazinan-2-yl]-3-[4-(trifluoromethoxy)cyclohexyl]urea

1-[4-(2-aminoethylamino)-6-methyl-1,3-diazinan-2-yl]-3-[4-(trifluoromethoxy)cyclohexyl]urea (PubChem CID 140900567) has the molecular formula C15H29F3N6O2 and a molecular weight of 382.43 g/mol. Its IUPAC name is 1-[4-(2-aminoethylamino)-6-methyl-1,3-diazinan-2-yl]-3-[4-(trifluoromethoxy)cyclohexyl]urea.

Molecular Properties

• Compound Name: 1-[4-(2-aminoethylamino)-6-methyl-1,3-diazinan-2-yl]-3-[4-(trifluoromethoxy)cyclohexyl]urea
• PubChem CID: 140900567
• Molecular Formula: C15H29F3N6O2
• Molecular Weight: 382.43 g/mol
• Exact Mass: 382.23
• IUPAC Name: 1-[4-(2-aminoethylamino)-6-methyl-1,3-diazinan-2-yl]-3-[4-(trifluoromethoxy)cyclohexyl]urea
• SMILES: CC1CC(NCCN)NC(NC(=O)NC2CCC(OC(F)(F)F)CC2)N1
• InChI: InChI=1S/C15H29F3N6O2/c1-9-8-12(20-7-6-19)23-13(21-9)24-14(25)22-10-2-4-11(5-3-10)26-15(16,17)18/h9-13,20-21,23H,2-8,19H2,1H3,(H2,22,24,25)
• InChIKey: LAJHLBUSSASEIA-UHFFFAOYSA-N
• XLogP: 0.26
• TPSA: 112.47 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	382.43
LogP ≤ 5	0.26
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-[4-(2-aminoethylamino)-6-methyl-1,3-diazinan-2-yl]-3-[4-(trifluoromethoxy)cyclohexyl]urea?

The IUPAC name of 1-[4-(2-aminoethylamino)-6-methyl-1,3-diazinan-2-yl]-3-[4-(trifluoromethoxy)cyclohexyl]urea (CID 140900567) is 1-[4-(2-aminoethylamino)-6-methyl-1,3-diazinan-2-yl]-3-[4-(trifluoromethoxy)cyclohexyl]urea.

What is the SMILES notation for 1-[4-(2-aminoethylamino)-6-methyl-1,3-diazinan-2-yl]-3-[4-(trifluoromethoxy)cyclohexyl]urea?

The canonical SMILES for 1-[4-(2-aminoethylamino)-6-methyl-1,3-diazinan-2-yl]-3-[4-(trifluoromethoxy)cyclohexyl]urea is CC1CC(NCCN)NC(NC(=O)NC2CCC(OC(F)(F)F)CC2)N1.

What is the InChIKey of 1-[4-(2-aminoethylamino)-6-methyl-1,3-diazinan-2-yl]-3-[4-(trifluoromethoxy)cyclohexyl]urea?

The InChIKey is LAJHLBUSSASEIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H29F3N6O2/c1-9-8-12(20-7-6-19)23-13(21-9)24-14(25)22-10-2-4-11(5-3-10)26-15(16,17)18/h9-13,20-21,23H,2-8,19H2,1H3,(H2,22,24,25).

What are the key properties of 1-[4-(2-aminoethylamino)-6-methyl-1,3-diazinan-2-yl]-3-[4-(trifluoromethoxy)cyclohexyl]urea?

1-[4-(2-aminoethylamino)-6-methyl-1,3-diazinan-2-yl]-3-[4-(trifluoromethoxy)cyclohexyl]urea has a molecular weight of 382.43 g/mol, XLogP of 0.26, 6 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-(2-aminoethylamino)-6-methyl-1,3-diazinan-2-yl]-3-[4-(trifluoromethoxy)cyclohexyl]urea is sourced from PubChem (CID 140900567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).