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

C15H29F3N6O — CID 140900423

IUPAC1-[4-(2-aminoethylamino)-6-methyl-1,3-diazinan-2-yl]-3-[4-(trifluoromethyl)cyclohexyl]urea
SMILESCC1CC(NCCN)NC(NC(=O)NC2CCC(C(F)(F)F)CC2)N1
InChIInChI=1S/C15H29F3N6O/c1-9-8-12(20-7-6-19)23-13(21-9)24-14(25)22-11-4-2-10(3-5-11)15(16,17)18/h9-13,20-21,23H,2-8,19H2,1H3,(H2,22,24,25)
InChIKeyFJQLCWFZJANING-UHFFFAOYSA-N
MW366.43 g/mol
LogP0.54
Rot. Bonds5

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

1-[4-(2-aminoethylamino)-6-methyl-1,3-diazinan-2-yl]-3-[4-(trifluoromethyl)cyclohexyl]urea (PubChem CID 140900423) has the molecular formula C15H29F3N6O and a molecular weight of 366.43 g/mol. Its IUPAC name is 1-[4-(2-aminoethylamino)-6-methyl-1,3-diazinan-2-yl]-3-[4-(trifluoromethyl)cyclohexyl]urea.

Molecular Properties

Compound Name1-[4-(2-aminoethylamino)-6-methyl-1,3-diazinan-2-yl]-3-[4-(trifluoromethyl)cyclohexyl]urea
PubChem CID140900423
Molecular FormulaC15H29F3N6O
Molecular Weight366.43 g/mol
Exact Mass366.24
IUPAC Name1-[4-(2-aminoethylamino)-6-methyl-1,3-diazinan-2-yl]-3-[4-(trifluoromethyl)cyclohexyl]urea
SMILESCC1CC(NCCN)NC(NC(=O)NC2CCC(C(F)(F)F)CC2)N1
InChIInChI=1S/C15H29F3N6O/c1-9-8-12(20-7-6-19)23-13(21-9)24-14(25)22-11-4-2-10(3-5-11)15(16,17)18/h9-13,20-21,23H,2-8,19H2,1H3,(H2,22,24,25)
InChIKeyFJQLCWFZJANING-UHFFFAOYSA-N
XLogP0.54
TPSA103.24 Ų
H-Bond Donors6
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500366.43
LogP ≤ 50.54
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(2-aminoethylamino)-6-methyl-1,3-diazinan-2-yl]-3-[4-(trifluoromethyl)cyclohexyl]urea?
The IUPAC name of 1-[4-(2-aminoethylamino)-6-methyl-1,3-diazinan-2-yl]-3-[4-(trifluoromethyl)cyclohexyl]urea (CID 140900423) is 1-[4-(2-aminoethylamino)-6-methyl-1,3-diazinan-2-yl]-3-[4-(trifluoromethyl)cyclohexyl]urea.
What is the SMILES notation for 1-[4-(2-aminoethylamino)-6-methyl-1,3-diazinan-2-yl]-3-[4-(trifluoromethyl)cyclohexyl]urea?
The canonical SMILES for 1-[4-(2-aminoethylamino)-6-methyl-1,3-diazinan-2-yl]-3-[4-(trifluoromethyl)cyclohexyl]urea is CC1CC(NCCN)NC(NC(=O)NC2CCC(C(F)(F)F)CC2)N1.
What is the InChIKey of 1-[4-(2-aminoethylamino)-6-methyl-1,3-diazinan-2-yl]-3-[4-(trifluoromethyl)cyclohexyl]urea?
The InChIKey is FJQLCWFZJANING-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H29F3N6O/c1-9-8-12(20-7-6-19)23-13(21-9)24-14(25)22-11-4-2-10(3-5-11)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-(trifluoromethyl)cyclohexyl]urea?
1-[4-(2-aminoethylamino)-6-methyl-1,3-diazinan-2-yl]-3-[4-(trifluoromethyl)cyclohexyl]urea has a molecular weight of 366.43 g/mol, XLogP of 0.54, 5 rotatable bonds, 6 hydrogen bond donors, and 5 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-(trifluoromethyl)cyclohexyl]urea is sourced from PubChem (CID 140900423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).