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

C16H32ClFN6O — CID 140900577

IUPAC1-(3-chloro-4-fluorocyclohexyl)-3-[4-[2-(dimethylamino)ethylamino]-6-methyl-1,3-diazinan-2-yl]urea
SMILESCC1CC(NCCN(C)C)NC(NC(=O)NC2CCC(F)C(Cl)C2)N1
InChIInChI=1S/C16H32ClFN6O/c1-10-8-14(19-6-7-24(2)3)22-15(20-10)23-16(25)21-11-4-5-13(18)12(17)9-11/h10-15,19-20,22H,4-9H2,1-3H3,(H2,21,23,25)
InChIKeyGHNURAFALFFUQS-UHFFFAOYSA-N
MW378.92 g/mol
LogP0.52
Rot. Bonds6

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

1-(3-chloro-4-fluorocyclohexyl)-3-[4-[2-(dimethylamino)ethylamino]-6-methyl-1,3-diazinan-2-yl]urea (PubChem CID 140900577) has the molecular formula C16H32ClFN6O and a molecular weight of 378.92 g/mol. Its IUPAC name is 1-(3-chloro-4-fluorocyclohexyl)-3-[4-[2-(dimethylamino)ethylamino]-6-methyl-1,3-diazinan-2-yl]urea.

Molecular Properties

Compound Name1-(3-chloro-4-fluorocyclohexyl)-3-[4-[2-(dimethylamino)ethylamino]-6-methyl-1,3-diazinan-2-yl]urea
PubChem CID140900577
Molecular FormulaC16H32ClFN6O
Molecular Weight378.92 g/mol
Exact Mass378.23
IUPAC Name1-(3-chloro-4-fluorocyclohexyl)-3-[4-[2-(dimethylamino)ethylamino]-6-methyl-1,3-diazinan-2-yl]urea
SMILESCC1CC(NCCN(C)C)NC(NC(=O)NC2CCC(F)C(Cl)C2)N1
InChIInChI=1S/C16H32ClFN6O/c1-10-8-14(19-6-7-24(2)3)22-15(20-10)23-16(25)21-11-4-5-13(18)12(17)9-11/h10-15,19-20,22H,4-9H2,1-3H3,(H2,21,23,25)
InChIKeyGHNURAFALFFUQS-UHFFFAOYSA-N
XLogP0.52
TPSA80.46 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.92
LogP ≤ 50.52
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'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-[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
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
tert-butyl N-[2-[[2-[(3-chloro-4-fluorocyclohexyl)carbamoylamino]-6-methyl-1,3-diazinan-4-yl]amino]ethyl]-N-methylcarbamate
CID 169040173
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-[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

Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-4-fluorocyclohexyl)-3-[4-[2-(dimethylamino)ethylamino]-6-methyl-1,3-diazinan-2-yl]urea?
The IUPAC name of 1-(3-chloro-4-fluorocyclohexyl)-3-[4-[2-(dimethylamino)ethylamino]-6-methyl-1,3-diazinan-2-yl]urea (CID 140900577) is 1-(3-chloro-4-fluorocyclohexyl)-3-[4-[2-(dimethylamino)ethylamino]-6-methyl-1,3-diazinan-2-yl]urea.
What is the SMILES notation for 1-(3-chloro-4-fluorocyclohexyl)-3-[4-[2-(dimethylamino)ethylamino]-6-methyl-1,3-diazinan-2-yl]urea?
The canonical SMILES for 1-(3-chloro-4-fluorocyclohexyl)-3-[4-[2-(dimethylamino)ethylamino]-6-methyl-1,3-diazinan-2-yl]urea is CC1CC(NCCN(C)C)NC(NC(=O)NC2CCC(F)C(Cl)C2)N1.
What is the InChIKey of 1-(3-chloro-4-fluorocyclohexyl)-3-[4-[2-(dimethylamino)ethylamino]-6-methyl-1,3-diazinan-2-yl]urea?
The InChIKey is GHNURAFALFFUQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H32ClFN6O/c1-10-8-14(19-6-7-24(2)3)22-15(20-10)23-16(25)21-11-4-5-13(18)12(17)9-11/h10-15,19-20,22H,4-9H2,1-3H3,(H2,21,23,25).
What are the key properties of 1-(3-chloro-4-fluorocyclohexyl)-3-[4-[2-(dimethylamino)ethylamino]-6-methyl-1,3-diazinan-2-yl]urea?
1-(3-chloro-4-fluorocyclohexyl)-3-[4-[2-(dimethylamino)ethylamino]-6-methyl-1,3-diazinan-2-yl]urea has a molecular weight of 378.92 g/mol, XLogP of 0.52, 6 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-4-fluorocyclohexyl)-3-[4-[2-(dimethylamino)ethylamino]-6-methyl-1,3-diazinan-2-yl]urea is sourced from PubChem (CID 140900577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).