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

C17H33F3N6O — CID 140900586

IUPAC1-[4-methyl-6-[3-(methylamino)propylamino]-1,3-diazinan-2-yl]-3-[3-(trifluoromethyl)cyclohexyl]urea
SMILESCNCCCNC1CC(C)NC(NC(=O)NC2CCCC(C(F)(F)F)C2)N1
InChIInChI=1S/C17H33F3N6O/c1-11-9-14(22-8-4-7-21-2)25-15(23-11)26-16(27)24-13-6-3-5-12(10-13)17(18,19)20/h11-15,21-23,25H,3-10H2,1-2H3,(H2,24,26,27)
InChIKeyLCYYRWHFHMGSSL-UHFFFAOYSA-N
MW394.49 g/mol
LogP1.19
Rot. Bonds7

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

1-[4-methyl-6-[3-(methylamino)propylamino]-1,3-diazinan-2-yl]-3-[3-(trifluoromethyl)cyclohexyl]urea (PubChem CID 140900586) has the molecular formula C17H33F3N6O and a molecular weight of 394.49 g/mol. Its IUPAC name is 1-[4-methyl-6-[3-(methylamino)propylamino]-1,3-diazinan-2-yl]-3-[3-(trifluoromethyl)cyclohexyl]urea.

Molecular Properties

Compound Name1-[4-methyl-6-[3-(methylamino)propylamino]-1,3-diazinan-2-yl]-3-[3-(trifluoromethyl)cyclohexyl]urea
PubChem CID140900586
Molecular FormulaC17H33F3N6O
Molecular Weight394.49 g/mol
Exact Mass394.27
IUPAC Name1-[4-methyl-6-[3-(methylamino)propylamino]-1,3-diazinan-2-yl]-3-[3-(trifluoromethyl)cyclohexyl]urea
SMILESCNCCCNC1CC(C)NC(NC(=O)NC2CCCC(C(F)(F)F)C2)N1
InChIInChI=1S/C17H33F3N6O/c1-11-9-14(22-8-4-7-21-2)25-15(23-11)26-16(27)24-13-6-3-5-12(10-13)17(18,19)20/h11-15,21-23,25H,3-10H2,1-2H3,(H2,24,26,27)
InChIKeyLCYYRWHFHMGSSL-UHFFFAOYSA-N
XLogP1.19
TPSA89.25 Ų
H-Bond Donors6
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.49
LogP ≤ 51.19
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[4-methyl-6-[3-(methylamino)propylamino]-1,3-diazinan-2-yl]-3-[3-(trifluoromethyl)cyclohexyl]urea?
The IUPAC name of 1-[4-methyl-6-[3-(methylamino)propylamino]-1,3-diazinan-2-yl]-3-[3-(trifluoromethyl)cyclohexyl]urea (CID 140900586) is 1-[4-methyl-6-[3-(methylamino)propylamino]-1,3-diazinan-2-yl]-3-[3-(trifluoromethyl)cyclohexyl]urea.
What is the SMILES notation for 1-[4-methyl-6-[3-(methylamino)propylamino]-1,3-diazinan-2-yl]-3-[3-(trifluoromethyl)cyclohexyl]urea?
The canonical SMILES for 1-[4-methyl-6-[3-(methylamino)propylamino]-1,3-diazinan-2-yl]-3-[3-(trifluoromethyl)cyclohexyl]urea is CNCCCNC1CC(C)NC(NC(=O)NC2CCCC(C(F)(F)F)C2)N1.
What is the InChIKey of 1-[4-methyl-6-[3-(methylamino)propylamino]-1,3-diazinan-2-yl]-3-[3-(trifluoromethyl)cyclohexyl]urea?
The InChIKey is LCYYRWHFHMGSSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H33F3N6O/c1-11-9-14(22-8-4-7-21-2)25-15(23-11)26-16(27)24-13-6-3-5-12(10-13)17(18,19)20/h11-15,21-23,25H,3-10H2,1-2H3,(H2,24,26,27).
What are the key properties of 1-[4-methyl-6-[3-(methylamino)propylamino]-1,3-diazinan-2-yl]-3-[3-(trifluoromethyl)cyclohexyl]urea?
1-[4-methyl-6-[3-(methylamino)propylamino]-1,3-diazinan-2-yl]-3-[3-(trifluoromethyl)cyclohexyl]urea has a molecular weight of 394.49 g/mol, XLogP of 1.19, 7 rotatable bonds, 6 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-methyl-6-[3-(methylamino)propylamino]-1,3-diazinan-2-yl]-3-[3-(trifluoromethyl)cyclohexyl]urea is sourced from PubChem (CID 140900586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).