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

C17H33F3N6O — CID 140900413

IUPAC1-[4-[2-(dimethylamino)ethylamino]-6-methyl-1,3-diazinan-2-yl]-3-[4-(trifluoromethyl)cyclohexyl]urea
SMILESCC1CC(NCCN(C)C)NC(NC(=O)NC2CCC(C(F)(F)F)CC2)N1
InChIInChI=1S/C17H33F3N6O/c1-11-10-14(21-8-9-26(2)3)24-15(22-11)25-16(27)23-13-6-4-12(5-7-13)17(18,19)20/h11-15,21-22,24H,4-10H2,1-3H3,(H2,23,25,27)
InChIKeyKUDNKKWEDMKNKN-UHFFFAOYSA-N
MW394.49 g/mol
LogP1.14
Rot. Bonds6

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

1-[4-[2-(dimethylamino)ethylamino]-6-methyl-1,3-diazinan-2-yl]-3-[4-(trifluoromethyl)cyclohexyl]urea (PubChem CID 140900413) has the molecular formula C17H33F3N6O and a molecular weight of 394.49 g/mol. Its IUPAC name is 1-[4-[2-(dimethylamino)ethylamino]-6-methyl-1,3-diazinan-2-yl]-3-[4-(trifluoromethyl)cyclohexyl]urea.

Molecular Properties

Compound Name1-[4-[2-(dimethylamino)ethylamino]-6-methyl-1,3-diazinan-2-yl]-3-[4-(trifluoromethyl)cyclohexyl]urea
PubChem CID140900413
Molecular FormulaC17H33F3N6O
Molecular Weight394.49 g/mol
Exact Mass394.27
IUPAC Name1-[4-[2-(dimethylamino)ethylamino]-6-methyl-1,3-diazinan-2-yl]-3-[4-(trifluoromethyl)cyclohexyl]urea
SMILESCC1CC(NCCN(C)C)NC(NC(=O)NC2CCC(C(F)(F)F)CC2)N1
InChIInChI=1S/C17H33F3N6O/c1-11-10-14(21-8-9-26(2)3)24-15(22-11)25-16(27)23-13-6-4-12(5-7-13)17(18,19)20/h11-15,21-22,24H,4-10H2,1-3H3,(H2,23,25,27)
InChIKeyKUDNKKWEDMKNKN-UHFFFAOYSA-N
XLogP1.14
TPSA80.46 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.49
LogP ≤ 51.14
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-(dimethylamino)ethylamino]-6-methyl-1,3-diazinan-2-yl]-3-[4-(trifluoromethyl)cyclohexyl]urea?
The IUPAC name of 1-[4-[2-(dimethylamino)ethylamino]-6-methyl-1,3-diazinan-2-yl]-3-[4-(trifluoromethyl)cyclohexyl]urea (CID 140900413) is 1-[4-[2-(dimethylamino)ethylamino]-6-methyl-1,3-diazinan-2-yl]-3-[4-(trifluoromethyl)cyclohexyl]urea.
What is the SMILES notation for 1-[4-[2-(dimethylamino)ethylamino]-6-methyl-1,3-diazinan-2-yl]-3-[4-(trifluoromethyl)cyclohexyl]urea?
The canonical SMILES for 1-[4-[2-(dimethylamino)ethylamino]-6-methyl-1,3-diazinan-2-yl]-3-[4-(trifluoromethyl)cyclohexyl]urea is CC1CC(NCCN(C)C)NC(NC(=O)NC2CCC(C(F)(F)F)CC2)N1.
What is the InChIKey of 1-[4-[2-(dimethylamino)ethylamino]-6-methyl-1,3-diazinan-2-yl]-3-[4-(trifluoromethyl)cyclohexyl]urea?
The InChIKey is KUDNKKWEDMKNKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H33F3N6O/c1-11-10-14(21-8-9-26(2)3)24-15(22-11)25-16(27)23-13-6-4-12(5-7-13)17(18,19)20/h11-15,21-22,24H,4-10H2,1-3H3,(H2,23,25,27).
What are the key properties of 1-[4-[2-(dimethylamino)ethylamino]-6-methyl-1,3-diazinan-2-yl]-3-[4-(trifluoromethyl)cyclohexyl]urea?
1-[4-[2-(dimethylamino)ethylamino]-6-methyl-1,3-diazinan-2-yl]-3-[4-(trifluoromethyl)cyclohexyl]urea has a molecular weight of 394.49 g/mol, XLogP of 1.14, 6 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[2-(dimethylamino)ethylamino]-6-methyl-1,3-diazinan-2-yl]-3-[4-(trifluoromethyl)cyclohexyl]urea is sourced from PubChem (CID 140900413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).