1-(4-chloro-5-fluoro-1,3-diazinan-2-yl)-3-(3,4-dichlorocyclohexyl)urea

C11H18Cl3FN4O — CID 153299904

IUPAC1-(4-chloro-5-fluoro-1,3-diazinan-2-yl)-3-(3,4-dichlorocyclohexyl)urea
SMILESO=C(NC1CCC(Cl)C(Cl)C1)NC1NCC(F)C(Cl)N1
InChIInChI=1S/C11H18Cl3FN4O/c12-6-2-1-5(3-7(6)13)17-11(20)19-10-16-4-8(15)9(14)18-10/h5-10,16,18H,1-4H2,(H2,17,19,20)
InChIKeyAVNKAGFZLHHNER-UHFFFAOYSA-N
MW347.65 g/mol
LogP1.43
Rot. Bonds2

About 1-(4-chloro-5-fluoro-1,3-diazinan-2-yl)-3-(3,4-dichlorocyclohexyl)urea

1-(4-chloro-5-fluoro-1,3-diazinan-2-yl)-3-(3,4-dichlorocyclohexyl)urea (PubChem CID 153299904) has the molecular formula C11H18Cl3FN4O and a molecular weight of 347.65 g/mol. Its IUPAC name is 1-(4-chloro-5-fluoro-1,3-diazinan-2-yl)-3-(3,4-dichlorocyclohexyl)urea.

Molecular Properties

Compound Name1-(4-chloro-5-fluoro-1,3-diazinan-2-yl)-3-(3,4-dichlorocyclohexyl)urea
PubChem CID153299904
Molecular FormulaC11H18Cl3FN4O
Molecular Weight347.65 g/mol
Exact Mass346.05
IUPAC Name1-(4-chloro-5-fluoro-1,3-diazinan-2-yl)-3-(3,4-dichlorocyclohexyl)urea
SMILESO=C(NC1CCC(Cl)C(Cl)C1)NC1NCC(F)C(Cl)N1
InChIInChI=1S/C11H18Cl3FN4O/c12-6-2-1-5(3-7(6)13)17-11(20)19-10-16-4-8(15)9(14)18-10/h5-10,16,18H,1-4H2,(H2,17,19,20)
InChIKeyAVNKAGFZLHHNER-UHFFFAOYSA-N
XLogP1.43
TPSA65.19 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.65
LogP ≤ 51.43
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 1-(4-chloro-5-fluoro-1,3-diazinan-2-yl)-3-(3,4-dichlorocyclohexyl)urea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(3-Chloro-4-fluorocyclohexyl)-3-[4-methyl-6-[3-(methylamino)propylamino]-1,3-diazinan-2-yl]urea
CID 140900446
1-(3-Chloro-4-fluorocyclohexyl)-3-(4-chloro-6-methyl-1,3-diazinan-2-yl)urea
CID 140900545
1-[4-(4-Aminobutylamino)-6-methyl-1,3-diazinan-2-yl]-3-(3-chloro-4-fluorocyclohexyl)urea
CID 140900547
1-(3-Chloro-4-fluorocyclohexyl)-3-[4-methyl-6-(propylamino)-1,3-diazinan-2-yl]urea
CID 140900553
1-[4-(2-Aminoethylamino)-6-methyl-1,3-diazinan-2-yl]-3-(3-chloro-4-fluorocyclohexyl)urea
CID 140900579
1-(3,4-Dichlorocyclohexyl)-3-[4-[3-(dimethylamino)propylamino]-5-fluoro-1,3-diazinan-2-yl]urea
CID 153299867
1-(3,4-Dichlorocyclohexyl)-3-[4-methyl-6-[3-(methylamino)propylamino]-1,3-diazinan-2-yl]urea
CID 140900421
1-(3,4-Dichlorocyclohexyl)-3-[4-methyl-6-(2-pyrrolidin-2-ylethylamino)-1,3-diazinan-2-yl]urea
CID 140900442
3-[[2-[(3,4-Dichlorocyclohexyl)carbamoylamino]-6-methyl-1,3-diazinan-4-yl]amino]propanamide
CID 140900487
1-(3,4-Dichlorocyclohexyl)-3-[4-[2-(dimethylamino)ethylamino]-6-methyl-1,3-diazinan-2-yl]urea
CID 140900511
1-[4-(4-Aminobutylamino)-6-methyl-1,3-diazinan-2-yl]-3-(3,4-dichlorocyclohexyl)urea
CID 140900527
1-(3,4-Dichlorocyclohexyl)-3-[4-[4-(dimethylamino)butylamino]-6-methyl-1,3-diazinan-2-yl]urea
CID 140900575

Frequently Asked Questions

What is the IUPAC name of 1-(4-chloro-5-fluoro-1,3-diazinan-2-yl)-3-(3,4-dichlorocyclohexyl)urea?
The IUPAC name of 1-(4-chloro-5-fluoro-1,3-diazinan-2-yl)-3-(3,4-dichlorocyclohexyl)urea (CID 153299904) is 1-(4-chloro-5-fluoro-1,3-diazinan-2-yl)-3-(3,4-dichlorocyclohexyl)urea.
What is the SMILES notation for 1-(4-chloro-5-fluoro-1,3-diazinan-2-yl)-3-(3,4-dichlorocyclohexyl)urea?
The canonical SMILES for 1-(4-chloro-5-fluoro-1,3-diazinan-2-yl)-3-(3,4-dichlorocyclohexyl)urea is O=C(NC1CCC(Cl)C(Cl)C1)NC1NCC(F)C(Cl)N1.
What is the InChIKey of 1-(4-chloro-5-fluoro-1,3-diazinan-2-yl)-3-(3,4-dichlorocyclohexyl)urea?
The InChIKey is AVNKAGFZLHHNER-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18Cl3FN4O/c12-6-2-1-5(3-7(6)13)17-11(20)19-10-16-4-8(15)9(14)18-10/h5-10,16,18H,1-4H2,(H2,17,19,20).
What are the key properties of 1-(4-chloro-5-fluoro-1,3-diazinan-2-yl)-3-(3,4-dichlorocyclohexyl)urea?
1-(4-chloro-5-fluoro-1,3-diazinan-2-yl)-3-(3,4-dichlorocyclohexyl)urea has a molecular weight of 347.65 g/mol, XLogP of 1.43, 2 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chloro-5-fluoro-1,3-diazinan-2-yl)-3-(3,4-dichlorocyclohexyl)urea is sourced from PubChem (CID 153299904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).