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

C15H28ClF3N6O — CID 140900609

IUPAC1-[4-(2-aminoethylamino)-6-methyl-1,3-diazinan-2-yl]-3-[4-chloro-3-(trifluoromethyl)cyclohexyl]urea
SMILESCC1CC(NCCN)NC(NC(=O)NC2CCC(Cl)C(C(F)(F)F)C2)N1
InChIInChI=1S/C15H28ClF3N6O/c1-8-6-12(21-5-4-20)24-13(22-8)25-14(26)23-9-2-3-11(16)10(7-9)15(17,18)19/h8-13,21-22,24H,2-7,20H2,1H3,(H2,23,25,26)
InChIKeyYPZQMJYNBYNNIL-UHFFFAOYSA-N
MW400.88 g/mol
LogP0.75
Rot. Bonds5

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

1-[4-(2-aminoethylamino)-6-methyl-1,3-diazinan-2-yl]-3-[4-chloro-3-(trifluoromethyl)cyclohexyl]urea (PubChem CID 140900609) has the molecular formula C15H28ClF3N6O and a molecular weight of 400.88 g/mol. Its IUPAC name is 1-[4-(2-aminoethylamino)-6-methyl-1,3-diazinan-2-yl]-3-[4-chloro-3-(trifluoromethyl)cyclohexyl]urea.

Molecular Properties

Compound Name1-[4-(2-aminoethylamino)-6-methyl-1,3-diazinan-2-yl]-3-[4-chloro-3-(trifluoromethyl)cyclohexyl]urea
PubChem CID140900609
Molecular FormulaC15H28ClF3N6O
Molecular Weight400.88 g/mol
Exact Mass400.20
IUPAC Name1-[4-(2-aminoethylamino)-6-methyl-1,3-diazinan-2-yl]-3-[4-chloro-3-(trifluoromethyl)cyclohexyl]urea
SMILESCC1CC(NCCN)NC(NC(=O)NC2CCC(Cl)C(C(F)(F)F)C2)N1
InChIInChI=1S/C15H28ClF3N6O/c1-8-6-12(21-5-4-20)24-13(22-8)25-14(26)23-9-2-3-11(16)10(7-9)15(17,18)19/h8-13,21-22,24H,2-7,20H2,1H3,(H2,23,25,26)
InChIKeyYPZQMJYNBYNNIL-UHFFFAOYSA-N
XLogP0.75
TPSA103.24 Ų
H-Bond Donors6
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.88
LogP ≤ 50.75
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-(4-Chloro-6-methyl-1,3-diazinan-2-yl)-3-[3-(trifluoromethyl)cyclohexyl]urea
CID 140900410
1-[4-Chloro-3-(trifluoromethyl)cyclohexyl]-3-[4-methyl-6-[3-(methylamino)propylamino]-1,3-diazinan-2-yl]urea
CID 140900432
1-[4-(2-Aminoethylamino)-6-methyl-1,3-diazinan-2-yl]-3-[4-fluoro-3-(trifluoromethyl)cyclohexyl]urea
CID 140900463
1-(4-Chloro-6-methyl-1,3-diazinan-2-yl)-3-[4-fluoro-3-(trifluoromethyl)cyclohexyl]urea
CID 140900478
1-[4-(2-Aminoethylamino)-6-methyl-1,3-diazinan-2-yl]-3-[3-(trifluoromethyl)cyclohexyl]urea
CID 140900488
1-[4-Chloro-3-(trifluoromethyl)cyclohexyl]-3-[4-(2-hydroxyethylamino)-6-methyl-1,3-diazinan-2-yl]urea
CID 140900500
1-[4-Chloro-3-(trifluoromethyl)cyclohexyl]-3-[4-methyl-6-(pyrrolidin-3-ylamino)-1,3-diazinan-2-yl]urea
CID 140900501
1-[4-Chloro-3-(trifluoromethyl)cyclohexyl]-3-[4-[2-(dimethylamino)ethylamino]-6-methyl-1,3-diazinan-2-yl]urea
CID 140900512
1-(4-Chloro-6-methyl-1,3-diazinan-2-yl)-3-[4-(trifluoromethyl)cyclohexyl]urea
CID 140900542
1-[4-Chloro-3-(trifluoromethyl)cyclohexyl]-3-[4-methyl-6-(2-pyrrolidin-2-ylethylamino)-1,3-diazinan-2-yl]urea
CID 140900544
3-[[2-[[4-Chloro-3-(trifluoromethyl)cyclohexyl]carbamoylamino]-6-methyl-1,3-diazinan-4-yl]amino]propanamide
CID 140900569
1-[4-Chloro-3-(trifluoromethyl)cyclohexyl]-3-[4-(2-imidazolidin-4-ylethylamino)-6-methyl-1,3-diazinan-2-yl]urea
CID 140900590

Frequently Asked Questions

What is the IUPAC name of 1-[4-(2-aminoethylamino)-6-methyl-1,3-diazinan-2-yl]-3-[4-chloro-3-(trifluoromethyl)cyclohexyl]urea?
The IUPAC name of 1-[4-(2-aminoethylamino)-6-methyl-1,3-diazinan-2-yl]-3-[4-chloro-3-(trifluoromethyl)cyclohexyl]urea (CID 140900609) is 1-[4-(2-aminoethylamino)-6-methyl-1,3-diazinan-2-yl]-3-[4-chloro-3-(trifluoromethyl)cyclohexyl]urea.
What is the SMILES notation for 1-[4-(2-aminoethylamino)-6-methyl-1,3-diazinan-2-yl]-3-[4-chloro-3-(trifluoromethyl)cyclohexyl]urea?
The canonical SMILES for 1-[4-(2-aminoethylamino)-6-methyl-1,3-diazinan-2-yl]-3-[4-chloro-3-(trifluoromethyl)cyclohexyl]urea is CC1CC(NCCN)NC(NC(=O)NC2CCC(Cl)C(C(F)(F)F)C2)N1.
What is the InChIKey of 1-[4-(2-aminoethylamino)-6-methyl-1,3-diazinan-2-yl]-3-[4-chloro-3-(trifluoromethyl)cyclohexyl]urea?
The InChIKey is YPZQMJYNBYNNIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H28ClF3N6O/c1-8-6-12(21-5-4-20)24-13(22-8)25-14(26)23-9-2-3-11(16)10(7-9)15(17,18)19/h8-13,21-22,24H,2-7,20H2,1H3,(H2,23,25,26).
What are the key properties of 1-[4-(2-aminoethylamino)-6-methyl-1,3-diazinan-2-yl]-3-[4-chloro-3-(trifluoromethyl)cyclohexyl]urea?
1-[4-(2-aminoethylamino)-6-methyl-1,3-diazinan-2-yl]-3-[4-chloro-3-(trifluoromethyl)cyclohexyl]urea has a molecular weight of 400.88 g/mol, XLogP of 0.75, 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-chloro-3-(trifluoromethyl)cyclohexyl]urea is sourced from PubChem (CID 140900609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).