2-N-(4,4-difluorocyclohexyl)-4-N-(4-fluoro-4-methylcyclohexyl)-6-(3-methyl-6H-1,2,4-thiadiazin-5-yl)-1,3,5-triazine-2,4-diamine

C20H28F3N7S — CID 146258844

IUPAC2-N-(4,4-difluorocyclohexyl)-4-N-(4-fluoro-4-methylcyclohexyl)-6-(3-methyl-6H-1,2,4-thiadiazin-5-yl)-1,3,5-triazine-2,4-diamine
SMILESCC1=NSCC(c2nc(NC3CCC(C)(F)CC3)nc(NC3CCC(F)(F)CC3)n2)=N1
InChIInChI=1S/C20H28F3N7S/c1-12-24-15(11-31-30-12)16-27-17(25-13-3-7-19(2,21)8-4-13)29-18(28-16)26-14-5-9-20(22,23)10-6-14/h13-14H,3-11H2,1-2H3,(H2,25,26,27,28,29)
InChIKeyDEKZUWUAJCQMGS-UHFFFAOYSA-N
MW455.55 g/mol
LogP4.81
Rot. Bonds5

About 2-N-(4,4-difluorocyclohexyl)-4-N-(4-fluoro-4-methylcyclohexyl)-6-(3-methyl-6H-1,2,4-thiadiazin-5-yl)-1,3,5-triazine-2,4-diamine

2-N-(4,4-difluorocyclohexyl)-4-N-(4-fluoro-4-methylcyclohexyl)-6-(3-methyl-6H-1,2,4-thiadiazin-5-yl)-1,3,5-triazine-2,4-diamine (PubChem CID 146258844) has the molecular formula C20H28F3N7S and a molecular weight of 455.55 g/mol. Its IUPAC name is 2-N-(4,4-difluorocyclohexyl)-4-N-(4-fluoro-4-methylcyclohexyl)-6-(3-methyl-6H-1,2,4-thiadiazin-5-yl)-1,3,5-triazine-2,4-diamine.

Molecular Properties

Compound Name2-N-(4,4-difluorocyclohexyl)-4-N-(4-fluoro-4-methylcyclohexyl)-6-(3-methyl-6H-1,2,4-thiadiazin-5-yl)-1,3,5-triazine-2,4-diamine
PubChem CID146258844
Molecular FormulaC20H28F3N7S
Molecular Weight455.55 g/mol
Exact Mass455.21
IUPAC Name2-N-(4,4-difluorocyclohexyl)-4-N-(4-fluoro-4-methylcyclohexyl)-6-(3-methyl-6H-1,2,4-thiadiazin-5-yl)-1,3,5-triazine-2,4-diamine
SMILESCC1=NSCC(c2nc(NC3CCC(C)(F)CC3)nc(NC3CCC(F)(F)CC3)n2)=N1
InChIInChI=1S/C20H28F3N7S/c1-12-24-15(11-31-30-12)16-27-17(25-13-3-7-19(2,21)8-4-13)29-18(28-16)26-14-5-9-20(22,23)10-6-14/h13-14H,3-11H2,1-2H3,(H2,25,26,27,28,29)
InChIKeyDEKZUWUAJCQMGS-UHFFFAOYSA-N
XLogP4.81
TPSA87.45 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.55
LogP ≤ 54.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 2-N-(4,4-difluorocyclohexyl)-4-N-(4-fluoro-4-methylcyclohexyl)-6-(3-methyl-6H-1,2,4-thiadiazin-5-yl)-1,3,5-triazine-2,4-diamine with MolForge

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Launch Full Analysis

Related Compounds

2-N-(4,4-difluorocyclohexyl)-4-N-(4-fluoro-4-methylcyclohexyl)-6-[4-(trifluoromethyl)pyrimidin-2-yl]-1,3,5-triazine-2,4-diamine
CID 144770960
2-N,4-N-bis(4,4-difluorocyclohexyl)-6-(5-methyl-1H-pyrazol-4-yl)-1,3,5-triazine-2,4-diamine
CID 122449456
2-N,4-N-bis(4,4-difluorocyclohexyl)-6-[6-(1-fluoroethyl)-2-pyridinyl]-1,3,5-triazine-2,4-diamine
CID 123824132
2-N-(4,4-difluorocyclohexyl)-6-(3-fluoro-6-hydrazinyl-2-pyridinyl)-1,3,5-triazine-2,4-diamine
CID 151138102
6-(6-chloro-2-pyridinyl)-4-N-(4,4-difluorocyclohexyl)-2-N-[(2R)-1,1,1-trifluoropropan-2-yl]-1,3,5-triazine-2,4-diamine
CID 122440806
4-chloro-N-(4,4-difluorocyclohexyl)-1,2,5-thiadiazol-3-amine
CID 130771684
ethane;3-fluoro-5-[[4-[(4-fluoro-4-methylcyclohexyl)amino]-6-[6-(trifluoromethyl)-2-pyridinyl]-1,3,5-triazin-2-yl]amino]benzonitrile;molecular hydrogen
CID 144771018
N-(4,4-dimethylcyclohexyl)-5,6-dimethyl-1,2,4-triazin-3-amine
CID 114448626
3-[4-[(3,3-difluorocyclobutyl)amino]-6-[(3-fluoro-3-methylcyclobutyl)amino]-1,3,5-triazin-2-yl]-2-fluorocyclohex-2-en-1-ol
CID 162483946
N-[3-[[4-[(4,4-difluorocyclohexyl)amino]-6-[6-(trifluoromethyl)-2-pyridinyl]-1,3,5-triazin-2-yl]amino]propyl]-N-propylmethanesulfonamide
CID 155016835
2-N-(4,4-dimethylcyclohexyl)-6-ethoxy-4-N-ethyl-1,3,5-triazine-2,4-diamine
CID 80823322
2-N-(4,4-dimethylcyclohexyl)-4-N-methyl-6-propoxy-1,3,5-triazine-2,4-diamine
CID 80822946

Frequently Asked Questions

What is the IUPAC name of 2-N-(4,4-difluorocyclohexyl)-4-N-(4-fluoro-4-methylcyclohexyl)-6-(3-methyl-6H-1,2,4-thiadiazin-5-yl)-1,3,5-triazine-2,4-diamine?
The IUPAC name of 2-N-(4,4-difluorocyclohexyl)-4-N-(4-fluoro-4-methylcyclohexyl)-6-(3-methyl-6H-1,2,4-thiadiazin-5-yl)-1,3,5-triazine-2,4-diamine (CID 146258844) is 2-N-(4,4-difluorocyclohexyl)-4-N-(4-fluoro-4-methylcyclohexyl)-6-(3-methyl-6H-1,2,4-thiadiazin-5-yl)-1,3,5-triazine-2,4-diamine.
What is the SMILES notation for 2-N-(4,4-difluorocyclohexyl)-4-N-(4-fluoro-4-methylcyclohexyl)-6-(3-methyl-6H-1,2,4-thiadiazin-5-yl)-1,3,5-triazine-2,4-diamine?
The canonical SMILES for 2-N-(4,4-difluorocyclohexyl)-4-N-(4-fluoro-4-methylcyclohexyl)-6-(3-methyl-6H-1,2,4-thiadiazin-5-yl)-1,3,5-triazine-2,4-diamine is CC1=NSCC(c2nc(NC3CCC(C)(F)CC3)nc(NC3CCC(F)(F)CC3)n2)=N1.
What is the InChIKey of 2-N-(4,4-difluorocyclohexyl)-4-N-(4-fluoro-4-methylcyclohexyl)-6-(3-methyl-6H-1,2,4-thiadiazin-5-yl)-1,3,5-triazine-2,4-diamine?
The InChIKey is DEKZUWUAJCQMGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28F3N7S/c1-12-24-15(11-31-30-12)16-27-17(25-13-3-7-19(2,21)8-4-13)29-18(28-16)26-14-5-9-20(22,23)10-6-14/h13-14H,3-11H2,1-2H3,(H2,25,26,27,28,29).
What are the key properties of 2-N-(4,4-difluorocyclohexyl)-4-N-(4-fluoro-4-methylcyclohexyl)-6-(3-methyl-6H-1,2,4-thiadiazin-5-yl)-1,3,5-triazine-2,4-diamine?
2-N-(4,4-difluorocyclohexyl)-4-N-(4-fluoro-4-methylcyclohexyl)-6-(3-methyl-6H-1,2,4-thiadiazin-5-yl)-1,3,5-triazine-2,4-diamine has a molecular weight of 455.55 g/mol, XLogP of 4.81, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-(4,4-difluorocyclohexyl)-4-N-(4-fluoro-4-methylcyclohexyl)-6-(3-methyl-6H-1,2,4-thiadiazin-5-yl)-1,3,5-triazine-2,4-diamine is sourced from PubChem (CID 146258844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).