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

C13H22ClF3N4O2 — CID 140900546

IUPAC1-(4-chloro-6-methyl-1,3-diazinan-2-yl)-3-[4-(trifluoromethoxy)cyclohexyl]urea
SMILESCC1CC(Cl)NC(NC(=O)NC2CCC(OC(F)(F)F)CC2)N1
InChIInChI=1S/C13H22ClF3N4O2/c1-7-6-10(14)20-11(18-7)21-12(22)19-8-2-4-9(5-3-8)23-13(15,16)17/h7-11,18,20H,2-6H2,1H3,(H2,19,21,22)
InChIKeyNXUTZVVXYIXJMT-UHFFFAOYSA-N
MW358.79 g/mol
LogP1.95
Rot. Bonds3

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

1-(4-chloro-6-methyl-1,3-diazinan-2-yl)-3-[4-(trifluoromethoxy)cyclohexyl]urea (PubChem CID 140900546) has the molecular formula C13H22ClF3N4O2 and a molecular weight of 358.79 g/mol. Its IUPAC name is 1-(4-chloro-6-methyl-1,3-diazinan-2-yl)-3-[4-(trifluoromethoxy)cyclohexyl]urea.

Molecular Properties

Compound Name1-(4-chloro-6-methyl-1,3-diazinan-2-yl)-3-[4-(trifluoromethoxy)cyclohexyl]urea
PubChem CID140900546
Molecular FormulaC13H22ClF3N4O2
Molecular Weight358.79 g/mol
Exact Mass358.14
IUPAC Name1-(4-chloro-6-methyl-1,3-diazinan-2-yl)-3-[4-(trifluoromethoxy)cyclohexyl]urea
SMILESCC1CC(Cl)NC(NC(=O)NC2CCC(OC(F)(F)F)CC2)N1
InChIInChI=1S/C13H22ClF3N4O2/c1-7-6-10(14)20-11(18-7)21-12(22)19-8-2-4-9(5-3-8)23-13(15,16)17/h7-11,18,20H,2-6H2,1H3,(H2,19,21,22)
InChIKeyNXUTZVVXYIXJMT-UHFFFAOYSA-N
XLogP1.95
TPSA74.42 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.79
LogP ≤ 51.95
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Related Compounds

1-[4-(Ethylamino)-6-methyl-1,3-diazinan-2-yl]-3-[4-(trifluoromethoxy)cyclohexyl]urea
CID 140900481
1-[4-(3-Aminopropylamino)-6-methyl-1,3-diazinan-2-yl]-3-[4-(trifluoromethoxy)cyclohexyl]urea
CID 140900532
1-[4-(2-Aminoethylamino)-6-methyl-1,3-diazinan-2-yl]-3-[4-(trifluoromethoxy)cyclohexyl]urea
CID 140900567
1-[4-Methyl-6-[3-(methylamino)propylamino]-1,3-diazinan-2-yl]-3-[4-(trifluoromethoxy)cyclohexyl]urea
CID 140900622
1-[4-Methyl-6-(propylamino)-1,3-diazinan-2-yl]-3-[4-(trifluoromethoxy)cyclohexyl]urea
CID 140900632
1-(4-Amino-6-methyl-1,3-diazinan-2-yl)-3-[4-(trifluoromethoxy)cyclohexyl]urea
CID 142295293
1-(4-Chloro-6-methyl-1,3-diazinan-2-yl)-3-[3-methyl-4-(trifluoromethoxy)cyclohexyl]urea
CID 142295299
1-(4-Chloro-6-propan-2-yl-1,3-diazinan-2-yl)-3-[4-(trifluoromethoxy)cyclohexyl]urea;ethane
CID 142295333
1-(4-Chloro-6-propan-2-yl-1,3-diazinan-2-yl)-3-[4-(trifluoromethoxy)cyclohexyl]urea
CID 142295334
1-(4-Chloro-1,3-diazinan-2-yl)-3-[4-(trifluoromethoxy)cyclohexyl]urea
CID 142295405
1-[4-Methyl-6-(methylamino)-1,3-diazinan-2-yl]-3-[4-(trifluoromethoxy)cyclohexyl]urea
CID 142295428
1-[3-Chloro-4-(trifluoromethoxy)cyclohexyl]-3-[4-[3-(dimethylamino)propylamino]-6-methyl-1,3-diazinan-2-yl]urea
CID 147458791

Frequently Asked Questions

What is the IUPAC name of 1-(4-chloro-6-methyl-1,3-diazinan-2-yl)-3-[4-(trifluoromethoxy)cyclohexyl]urea?
The IUPAC name of 1-(4-chloro-6-methyl-1,3-diazinan-2-yl)-3-[4-(trifluoromethoxy)cyclohexyl]urea (CID 140900546) is 1-(4-chloro-6-methyl-1,3-diazinan-2-yl)-3-[4-(trifluoromethoxy)cyclohexyl]urea.
What is the SMILES notation for 1-(4-chloro-6-methyl-1,3-diazinan-2-yl)-3-[4-(trifluoromethoxy)cyclohexyl]urea?
The canonical SMILES for 1-(4-chloro-6-methyl-1,3-diazinan-2-yl)-3-[4-(trifluoromethoxy)cyclohexyl]urea is CC1CC(Cl)NC(NC(=O)NC2CCC(OC(F)(F)F)CC2)N1.
What is the InChIKey of 1-(4-chloro-6-methyl-1,3-diazinan-2-yl)-3-[4-(trifluoromethoxy)cyclohexyl]urea?
The InChIKey is NXUTZVVXYIXJMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22ClF3N4O2/c1-7-6-10(14)20-11(18-7)21-12(22)19-8-2-4-9(5-3-8)23-13(15,16)17/h7-11,18,20H,2-6H2,1H3,(H2,19,21,22).
What are the key properties of 1-(4-chloro-6-methyl-1,3-diazinan-2-yl)-3-[4-(trifluoromethoxy)cyclohexyl]urea?
1-(4-chloro-6-methyl-1,3-diazinan-2-yl)-3-[4-(trifluoromethoxy)cyclohexyl]urea has a molecular weight of 358.79 g/mol, XLogP of 1.95, 3 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chloro-6-methyl-1,3-diazinan-2-yl)-3-[4-(trifluoromethoxy)cyclohexyl]urea is sourced from PubChem (CID 140900546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).