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

C19H36ClF3N6O — CID 156677463

IUPAC1-[4-chloro-3-(trifluoromethyl)cyclohexyl]-3-[4-[4-(dimethylamino)butylamino]-6-methyl-1,3-diazinan-2-yl]urea
SMILESCC1CC(NCCCCN(C)C)NC(NC(=O)NC2CCC(Cl)C(C(F)(F)F)C2)N1
InChIInChI=1S/C19H36ClF3N6O/c1-12-10-16(24-8-4-5-9-29(2)3)27-17(25-12)28-18(30)26-13-6-7-15(20)14(11-13)19(21,22)23/h12-17,24-25,27H,4-11H2,1-3H3,(H2,26,28,30)
InChIKeyDOTZJQCQOIGHIZ-UHFFFAOYSA-N
MW456.99 g/mol
LogP2.14
Rot. Bonds8

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

1-[4-chloro-3-(trifluoromethyl)cyclohexyl]-3-[4-[4-(dimethylamino)butylamino]-6-methyl-1,3-diazinan-2-yl]urea (PubChem CID 156677463) has the molecular formula C19H36ClF3N6O and a molecular weight of 456.99 g/mol. Its IUPAC name is 1-[4-chloro-3-(trifluoromethyl)cyclohexyl]-3-[4-[4-(dimethylamino)butylamino]-6-methyl-1,3-diazinan-2-yl]urea.

Molecular Properties

Compound Name1-[4-chloro-3-(trifluoromethyl)cyclohexyl]-3-[4-[4-(dimethylamino)butylamino]-6-methyl-1,3-diazinan-2-yl]urea
PubChem CID156677463
Molecular FormulaC19H36ClF3N6O
Molecular Weight456.99 g/mol
Exact Mass456.26
IUPAC Name1-[4-chloro-3-(trifluoromethyl)cyclohexyl]-3-[4-[4-(dimethylamino)butylamino]-6-methyl-1,3-diazinan-2-yl]urea
SMILESCC1CC(NCCCCN(C)C)NC(NC(=O)NC2CCC(Cl)C(C(F)(F)F)C2)N1
InChIInChI=1S/C19H36ClF3N6O/c1-12-10-16(24-8-4-5-9-29(2)3)27-17(25-12)28-18(30)26-13-6-7-15(20)14(11-13)19(21,22)23/h12-17,24-25,27H,4-11H2,1-3H3,(H2,26,28,30)
InChIKeyDOTZJQCQOIGHIZ-UHFFFAOYSA-N
XLogP2.14
TPSA80.46 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.99
LogP ≤ 52.14
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-[4-(Dimethylamino)butylamino]-6-methyl-1,3-diazinan-2-yl]-3-[3-(trifluoromethyl)cyclohexyl]urea
CID 140900426
1-[4-Chloro-3-(trifluoromethyl)cyclohexyl]-3-[4-methyl-6-[3-(methylamino)propylamino]-1,3-diazinan-2-yl]urea
CID 140900432
1-[4-[2-(Dimethylamino)ethylamino]-6-methyl-1,3-diazinan-2-yl]-3-[3-(trifluoromethyl)cyclohexyl]urea
CID 140900444
1-[4-Methyl-6-[methyl-[3-(methylamino)propyl]amino]-1,3-diazinan-2-yl]-3-[4-(trifluoromethyl)cyclohexyl]urea
CID 140900453
1-[4-[3-(Dimethylamino)propylamino]-6-methyl-1,3-diazinan-2-yl]-3-[4-(trifluoromethyl)cyclohexyl]urea
CID 140900460
1-(4-Chloro-6-methyl-1,3-diazinan-2-yl)-3-[4-fluoro-3-(trifluoromethyl)cyclohexyl]urea
CID 140900478
1-[4-Chloro-3-(trifluoromethyl)cyclohexyl]-3-[4-[(2,2-difluoro-3-hydroxypropyl)amino]-6-methyl-1,3-diazinan-2-yl]urea
CID 140900492
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-[4-(Dimethylamino)butylamino]-6-methyl-1,3-diazinan-2-yl]-3-[4-fluoro-3-(trifluoromethyl)cyclohexyl]urea
CID 140900504
1-[4-Chloro-3-(trifluoromethyl)cyclohexyl]-3-[4-[2-(dimethylamino)ethylamino]-6-methyl-1,3-diazinan-2-yl]urea
CID 140900512

Frequently Asked Questions

What is the IUPAC name of 1-[4-chloro-3-(trifluoromethyl)cyclohexyl]-3-[4-[4-(dimethylamino)butylamino]-6-methyl-1,3-diazinan-2-yl]urea?
The IUPAC name of 1-[4-chloro-3-(trifluoromethyl)cyclohexyl]-3-[4-[4-(dimethylamino)butylamino]-6-methyl-1,3-diazinan-2-yl]urea (CID 156677463) is 1-[4-chloro-3-(trifluoromethyl)cyclohexyl]-3-[4-[4-(dimethylamino)butylamino]-6-methyl-1,3-diazinan-2-yl]urea.
What is the SMILES notation for 1-[4-chloro-3-(trifluoromethyl)cyclohexyl]-3-[4-[4-(dimethylamino)butylamino]-6-methyl-1,3-diazinan-2-yl]urea?
The canonical SMILES for 1-[4-chloro-3-(trifluoromethyl)cyclohexyl]-3-[4-[4-(dimethylamino)butylamino]-6-methyl-1,3-diazinan-2-yl]urea is CC1CC(NCCCCN(C)C)NC(NC(=O)NC2CCC(Cl)C(C(F)(F)F)C2)N1.
What is the InChIKey of 1-[4-chloro-3-(trifluoromethyl)cyclohexyl]-3-[4-[4-(dimethylamino)butylamino]-6-methyl-1,3-diazinan-2-yl]urea?
The InChIKey is DOTZJQCQOIGHIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H36ClF3N6O/c1-12-10-16(24-8-4-5-9-29(2)3)27-17(25-12)28-18(30)26-13-6-7-15(20)14(11-13)19(21,22)23/h12-17,24-25,27H,4-11H2,1-3H3,(H2,26,28,30).
What are the key properties of 1-[4-chloro-3-(trifluoromethyl)cyclohexyl]-3-[4-[4-(dimethylamino)butylamino]-6-methyl-1,3-diazinan-2-yl]urea?
1-[4-chloro-3-(trifluoromethyl)cyclohexyl]-3-[4-[4-(dimethylamino)butylamino]-6-methyl-1,3-diazinan-2-yl]urea has a molecular weight of 456.99 g/mol, XLogP of 2.14, 8 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-chloro-3-(trifluoromethyl)cyclohexyl]-3-[4-[4-(dimethylamino)butylamino]-6-methyl-1,3-diazinan-2-yl]urea is sourced from PubChem (CID 156677463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).