1-(3,4-dichlorocyclohexyl)-3-[4-[3-(dimethylamino)propylamino]-5-fluoro-1,3-diazinan-2-yl]urea

C16H31Cl2FN6O — CID 153299867

IUPAC1-(3,4-dichlorocyclohexyl)-3-[4-[3-(dimethylamino)propylamino]-5-fluoro-1,3-diazinan-2-yl]urea
SMILESCN(C)CCCNC1NC(NC(=O)NC2CCC(Cl)C(Cl)C2)NCC1F
InChIInChI=1S/C16H31Cl2FN6O/c1-25(2)7-3-6-20-14-13(19)9-21-15(23-14)24-16(26)22-10-4-5-11(17)12(18)8-10/h10-15,20-21,23H,3-9H2,1-2H3,(H2,22,24,26)
InChIKeyCXGJWDZWLGKIOR-UHFFFAOYSA-N
MW413.37 g/mol
LogP0.73
Rot. Bonds7

About 1-(3,4-dichlorocyclohexyl)-3-[4-[3-(dimethylamino)propylamino]-5-fluoro-1,3-diazinan-2-yl]urea

1-(3,4-dichlorocyclohexyl)-3-[4-[3-(dimethylamino)propylamino]-5-fluoro-1,3-diazinan-2-yl]urea (PubChem CID 153299867) has the molecular formula C16H31Cl2FN6O and a molecular weight of 413.37 g/mol. Its IUPAC name is 1-(3,4-dichlorocyclohexyl)-3-[4-[3-(dimethylamino)propylamino]-5-fluoro-1,3-diazinan-2-yl]urea.

Molecular Properties

Compound Name1-(3,4-dichlorocyclohexyl)-3-[4-[3-(dimethylamino)propylamino]-5-fluoro-1,3-diazinan-2-yl]urea
PubChem CID153299867
Molecular FormulaC16H31Cl2FN6O
Molecular Weight413.37 g/mol
Exact Mass412.19
IUPAC Name1-(3,4-dichlorocyclohexyl)-3-[4-[3-(dimethylamino)propylamino]-5-fluoro-1,3-diazinan-2-yl]urea
SMILESCN(C)CCCNC1NC(NC(=O)NC2CCC(Cl)C(Cl)C2)NCC1F
InChIInChI=1S/C16H31Cl2FN6O/c1-25(2)7-3-6-20-14-13(19)9-21-15(23-14)24-16(26)22-10-4-5-11(17)12(18)8-10/h10-15,20-21,23H,3-9H2,1-2H3,(H2,22,24,26)
InChIKeyCXGJWDZWLGKIOR-UHFFFAOYSA-N
XLogP0.73
TPSA80.46 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.37
LogP ≤ 50.73
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'}

Analyze 1-(3,4-dichlorocyclohexyl)-3-[4-[3-(dimethylamino)propylamino]-5-fluoro-1,3-diazinan-2-yl]urea with MolForge

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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-(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-(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-(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

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dichlorocyclohexyl)-3-[4-[3-(dimethylamino)propylamino]-5-fluoro-1,3-diazinan-2-yl]urea?
The IUPAC name of 1-(3,4-dichlorocyclohexyl)-3-[4-[3-(dimethylamino)propylamino]-5-fluoro-1,3-diazinan-2-yl]urea (CID 153299867) is 1-(3,4-dichlorocyclohexyl)-3-[4-[3-(dimethylamino)propylamino]-5-fluoro-1,3-diazinan-2-yl]urea.
What is the SMILES notation for 1-(3,4-dichlorocyclohexyl)-3-[4-[3-(dimethylamino)propylamino]-5-fluoro-1,3-diazinan-2-yl]urea?
The canonical SMILES for 1-(3,4-dichlorocyclohexyl)-3-[4-[3-(dimethylamino)propylamino]-5-fluoro-1,3-diazinan-2-yl]urea is CN(C)CCCNC1NC(NC(=O)NC2CCC(Cl)C(Cl)C2)NCC1F.
What is the InChIKey of 1-(3,4-dichlorocyclohexyl)-3-[4-[3-(dimethylamino)propylamino]-5-fluoro-1,3-diazinan-2-yl]urea?
The InChIKey is CXGJWDZWLGKIOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H31Cl2FN6O/c1-25(2)7-3-6-20-14-13(19)9-21-15(23-14)24-16(26)22-10-4-5-11(17)12(18)8-10/h10-15,20-21,23H,3-9H2,1-2H3,(H2,22,24,26).
What are the key properties of 1-(3,4-dichlorocyclohexyl)-3-[4-[3-(dimethylamino)propylamino]-5-fluoro-1,3-diazinan-2-yl]urea?
1-(3,4-dichlorocyclohexyl)-3-[4-[3-(dimethylamino)propylamino]-5-fluoro-1,3-diazinan-2-yl]urea has a molecular weight of 413.37 g/mol, XLogP of 0.73, 7 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dichlorocyclohexyl)-3-[4-[3-(dimethylamino)propylamino]-5-fluoro-1,3-diazinan-2-yl]urea is sourced from PubChem (CID 153299867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).