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

C16H32ClFN6O — CID 140900547

IUPAC1-[4-(4-aminobutylamino)-6-methyl-1,3-diazinan-2-yl]-3-(3-chloro-4-fluorocyclohexyl)urea
SMILESCC1CC(NCCCCN)NC(NC(=O)NC2CCC(F)C(Cl)C2)N1
InChIInChI=1S/C16H32ClFN6O/c1-10-8-14(20-7-3-2-6-19)23-15(21-10)24-16(25)22-11-4-5-13(18)12(17)9-11/h10-15,20-21,23H,2-9,19H2,1H3,(H2,22,24,25)
InChIKeyCEBMLMIZYYMOMV-UHFFFAOYSA-N
MW378.92 g/mol
LogP0.69
Rot. Bonds7

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

1-[4-(4-aminobutylamino)-6-methyl-1,3-diazinan-2-yl]-3-(3-chloro-4-fluorocyclohexyl)urea (PubChem CID 140900547) has the molecular formula C16H32ClFN6O and a molecular weight of 378.92 g/mol. Its IUPAC name is 1-[4-(4-aminobutylamino)-6-methyl-1,3-diazinan-2-yl]-3-(3-chloro-4-fluorocyclohexyl)urea.

Molecular Properties

Compound Name1-[4-(4-aminobutylamino)-6-methyl-1,3-diazinan-2-yl]-3-(3-chloro-4-fluorocyclohexyl)urea
PubChem CID140900547
Molecular FormulaC16H32ClFN6O
Molecular Weight378.92 g/mol
Exact Mass378.23
IUPAC Name1-[4-(4-aminobutylamino)-6-methyl-1,3-diazinan-2-yl]-3-(3-chloro-4-fluorocyclohexyl)urea
SMILESCC1CC(NCCCCN)NC(NC(=O)NC2CCC(F)C(Cl)C2)N1
InChIInChI=1S/C16H32ClFN6O/c1-10-8-14(20-7-3-2-6-19)23-15(21-10)24-16(25)22-11-4-5-13(18)12(17)9-11/h10-15,20-21,23H,2-9,19H2,1H3,(H2,22,24,25)
InChIKeyCEBMLMIZYYMOMV-UHFFFAOYSA-N
XLogP0.69
TPSA103.24 Ų
H-Bond Donors6
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500378.92
LogP ≤ 50.69
H-Bond Donors ≤ 56
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-(3-Chloro-4-fluorocyclohexyl)-3-[4-methyl-6-[3-(methylamino)propylamino]-1,3-diazinan-2-yl]urea
CID 140900446
N-[2-[[2-[(3-chloro-4-fluorocyclohexyl)carbamoylamino]-6-methyl-1,3-diazinan-4-yl]amino]ethyl]-N-dimethylboronamidic acid
CID 140900521
1-(3-Chloro-4-fluorocyclohexyl)-3-(4-chloro-6-methyl-1,3-diazinan-2-yl)urea
CID 140900545
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-(3,4-Dichlorocyclohexyl)-3-[4-methyl-6-(2-pyrrolidin-2-ylethylamino)-1,3-diazinan-2-yl]urea
CID 140900442
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-[4-(4-aminobutylamino)-6-methyl-1,3-diazinan-2-yl]-3-(3-chloro-4-fluorocyclohexyl)urea?
The IUPAC name of 1-[4-(4-aminobutylamino)-6-methyl-1,3-diazinan-2-yl]-3-(3-chloro-4-fluorocyclohexyl)urea (CID 140900547) is 1-[4-(4-aminobutylamino)-6-methyl-1,3-diazinan-2-yl]-3-(3-chloro-4-fluorocyclohexyl)urea.
What is the SMILES notation for 1-[4-(4-aminobutylamino)-6-methyl-1,3-diazinan-2-yl]-3-(3-chloro-4-fluorocyclohexyl)urea?
The canonical SMILES for 1-[4-(4-aminobutylamino)-6-methyl-1,3-diazinan-2-yl]-3-(3-chloro-4-fluorocyclohexyl)urea is CC1CC(NCCCCN)NC(NC(=O)NC2CCC(F)C(Cl)C2)N1.
What is the InChIKey of 1-[4-(4-aminobutylamino)-6-methyl-1,3-diazinan-2-yl]-3-(3-chloro-4-fluorocyclohexyl)urea?
The InChIKey is CEBMLMIZYYMOMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H32ClFN6O/c1-10-8-14(20-7-3-2-6-19)23-15(21-10)24-16(25)22-11-4-5-13(18)12(17)9-11/h10-15,20-21,23H,2-9,19H2,1H3,(H2,22,24,25).
What are the key properties of 1-[4-(4-aminobutylamino)-6-methyl-1,3-diazinan-2-yl]-3-(3-chloro-4-fluorocyclohexyl)urea?
1-[4-(4-aminobutylamino)-6-methyl-1,3-diazinan-2-yl]-3-(3-chloro-4-fluorocyclohexyl)urea has a molecular weight of 378.92 g/mol, XLogP of 0.69, 7 rotatable bonds, 6 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4-aminobutylamino)-6-methyl-1,3-diazinan-2-yl]-3-(3-chloro-4-fluorocyclohexyl)urea is sourced from PubChem (CID 140900547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).