1-(3-chloro-4-fluorocyclohexyl)-3-(4-chloro-6-methyl-1,3-diazinan-2-yl)urea

C12H21Cl2FN4O — CID 140900545

IUPAC1-(3-chloro-4-fluorocyclohexyl)-3-(4-chloro-6-methyl-1,3-diazinan-2-yl)urea
SMILESCC1CC(Cl)NC(NC(=O)NC2CCC(F)C(Cl)C2)N1
InChIInChI=1S/C12H21Cl2FN4O/c1-6-4-10(14)18-11(16-6)19-12(20)17-7-2-3-9(15)8(13)5-7/h6-11,16,18H,2-5H2,1H3,(H2,17,19,20)
InChIKeyJMGXTBMJIMZKEM-UHFFFAOYSA-N
MW327.23 g/mol
LogP1.60
Rot. Bonds2

About 1-(3-chloro-4-fluorocyclohexyl)-3-(4-chloro-6-methyl-1,3-diazinan-2-yl)urea

1-(3-chloro-4-fluorocyclohexyl)-3-(4-chloro-6-methyl-1,3-diazinan-2-yl)urea (PubChem CID 140900545) has the molecular formula C12H21Cl2FN4O and a molecular weight of 327.23 g/mol. Its IUPAC name is 1-(3-chloro-4-fluorocyclohexyl)-3-(4-chloro-6-methyl-1,3-diazinan-2-yl)urea.

Molecular Properties

Compound Name1-(3-chloro-4-fluorocyclohexyl)-3-(4-chloro-6-methyl-1,3-diazinan-2-yl)urea
PubChem CID140900545
Molecular FormulaC12H21Cl2FN4O
Molecular Weight327.23 g/mol
Exact Mass326.11
IUPAC Name1-(3-chloro-4-fluorocyclohexyl)-3-(4-chloro-6-methyl-1,3-diazinan-2-yl)urea
SMILESCC1CC(Cl)NC(NC(=O)NC2CCC(F)C(Cl)C2)N1
InChIInChI=1S/C12H21Cl2FN4O/c1-6-4-10(14)18-11(16-6)19-12(20)17-7-2-3-9(15)8(13)5-7/h6-11,16,18H,2-5H2,1H3,(H2,17,19,20)
InChIKeyJMGXTBMJIMZKEM-UHFFFAOYSA-N
XLogP1.60
TPSA65.19 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.23
LogP ≤ 51.60
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-(3-chloro-4-fluorocyclohexyl)-3-(4-chloro-6-methyl-1,3-diazinan-2-yl)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-[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-(3-Chloro-4-fluorocyclohexyl)-3-[4-[2-(dimethylamino)ethylamino]-6-methyl-1,3-diazinan-2-yl]urea
CID 140900577
1-[4-(2-Aminoethylamino)-6-methyl-1,3-diazinan-2-yl]-3-(3-chloro-4-fluorocyclohexyl)urea
CID 140900579
N-[3-[[2-[(3-chloro-4-fluorocyclohexyl)carbamoylamino]-6-methyl-1,3-diazinan-4-yl]amino]propyl]acetamide
CID 140900584
1-(3,4-Dichlorocyclohexyl)-3-[4-[3-(dimethylamino)propylamino]-5-fluoro-1,3-diazinan-2-yl]urea
CID 153299867
1-(4-Chloro-5-fluoro-1,3-diazinan-2-yl)-3-(3,4-dichlorocyclohexyl)urea
CID 153299904
1-(3,4-Dichlorocyclohexyl)-3-[4-methyl-6-[3-(methylamino)propylamino]-1,3-diazinan-2-yl]urea
CID 140900421
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
1-[4-(2-Aminoethylamino)-6-methyl-1,3-diazinan-2-yl]-3-(3,4-dichlorocyclohexyl)urea
CID 140900589

Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-4-fluorocyclohexyl)-3-(4-chloro-6-methyl-1,3-diazinan-2-yl)urea?
The IUPAC name of 1-(3-chloro-4-fluorocyclohexyl)-3-(4-chloro-6-methyl-1,3-diazinan-2-yl)urea (CID 140900545) is 1-(3-chloro-4-fluorocyclohexyl)-3-(4-chloro-6-methyl-1,3-diazinan-2-yl)urea.
What is the SMILES notation for 1-(3-chloro-4-fluorocyclohexyl)-3-(4-chloro-6-methyl-1,3-diazinan-2-yl)urea?
The canonical SMILES for 1-(3-chloro-4-fluorocyclohexyl)-3-(4-chloro-6-methyl-1,3-diazinan-2-yl)urea is CC1CC(Cl)NC(NC(=O)NC2CCC(F)C(Cl)C2)N1.
What is the InChIKey of 1-(3-chloro-4-fluorocyclohexyl)-3-(4-chloro-6-methyl-1,3-diazinan-2-yl)urea?
The InChIKey is JMGXTBMJIMZKEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21Cl2FN4O/c1-6-4-10(14)18-11(16-6)19-12(20)17-7-2-3-9(15)8(13)5-7/h6-11,16,18H,2-5H2,1H3,(H2,17,19,20).
What are the key properties of 1-(3-chloro-4-fluorocyclohexyl)-3-(4-chloro-6-methyl-1,3-diazinan-2-yl)urea?
1-(3-chloro-4-fluorocyclohexyl)-3-(4-chloro-6-methyl-1,3-diazinan-2-yl)urea has a molecular weight of 327.23 g/mol, XLogP of 1.60, 2 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-4-fluorocyclohexyl)-3-(4-chloro-6-methyl-1,3-diazinan-2-yl)urea is sourced from PubChem (CID 140900545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).