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

C15H28F3N5O2 — CID 140900523

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

1-[4-(2-hydroxyethylamino)-6-methyl-1,3-diazinan-2-yl]-3-[3-(trifluoromethyl)cyclohexyl]urea (PubChem CID 140900523) has the molecular formula C15H28F3N5O2 and a molecular weight of 367.42 g/mol. Its IUPAC name is 1-[4-(2-hydroxyethylamino)-6-methyl-1,3-diazinan-2-yl]-3-[3-(trifluoromethyl)cyclohexyl]urea.

Molecular Properties

• Compound Name: 1-[4-(2-hydroxyethylamino)-6-methyl-1,3-diazinan-2-yl]-3-[3-(trifluoromethyl)cyclohexyl]urea
• PubChem CID: 140900523
• Molecular Formula: C15H28F3N5O2
• Molecular Weight: 367.42 g/mol
• Exact Mass: 367.22
• IUPAC Name: 1-[4-(2-hydroxyethylamino)-6-methyl-1,3-diazinan-2-yl]-3-[3-(trifluoromethyl)cyclohexyl]urea
• SMILES: CC1CC(NCCO)NC(NC(=O)NC2CCCC(C(F)(F)F)C2)N1
• InChI: InChI=1S/C15H28F3N5O2/c1-9-7-12(19-5-6-24)22-13(20-9)23-14(25)21-11-4-2-3-10(8-11)15(16,17)18/h9-13,19-20,22,24H,2-8H2,1H3,(H2,21,23,25)
• InChIKey: KBXUWUWLYJURNK-UHFFFAOYSA-N
• XLogP: 0.57
• TPSA: 97.45 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	367.42
LogP ≤ 5	0.57
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 1-[4-(2-hydroxyethylamino)-6-methyl-1,3-diazinan-2-yl]-3-[3-(trifluoromethyl)cyclohexyl]urea (CID 140900523) is 1-[4-(2-hydroxyethylamino)-6-methyl-1,3-diazinan-2-yl]-3-[3-(trifluoromethyl)cyclohexyl]urea.

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

The canonical SMILES for 1-[4-(2-hydroxyethylamino)-6-methyl-1,3-diazinan-2-yl]-3-[3-(trifluoromethyl)cyclohexyl]urea is CC1CC(NCCO)NC(NC(=O)NC2CCCC(C(F)(F)F)C2)N1.

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

The InChIKey is KBXUWUWLYJURNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H28F3N5O2/c1-9-7-12(19-5-6-24)22-13(20-9)23-14(25)21-11-4-2-3-10(8-11)15(16,17)18/h9-13,19-20,22,24H,2-8H2,1H3,(H2,21,23,25).

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

1-[4-(2-hydroxyethylamino)-6-methyl-1,3-diazinan-2-yl]-3-[3-(trifluoromethyl)cyclohexyl]urea has a molecular weight of 367.42 g/mol, XLogP of 0.57, 5 rotatable bonds, 6 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-(2-hydroxyethylamino)-6-methyl-1,3-diazinan-2-yl]-3-[3-(trifluoromethyl)cyclohexyl]urea is sourced from PubChem (CID 140900523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).