N'-[4-[2-(difluoromethyl)benzimidazol-1-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]-N-methylethane-1,2-diamine

C18H22F2N8O — CID 139340172

IUPACN'-[4-[2-(difluoromethyl)benzimidazol-1-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]-N-methylethane-1,2-diamine
SMILESCNCCNc1nc(N2CCOCC2)nc(-n2c(C(F)F)nc3ccccc32)n1
InChIInChI=1S/C18H22F2N8O/c1-21-6-7-22-16-24-17(27-8-10-29-11-9-27)26-18(25-16)28-13-5-3-2-4-12(13)23-15(28)14(19)20/h2-5,14,21H,6-11H2,1H3,(H,22,24,25,26)
InChIKeyQKGDICWSMXXAKY-UHFFFAOYSA-N
MW404.43 g/mol
LogP1.62
Rot. Bonds7

About N'-[4-[2-(difluoromethyl)benzimidazol-1-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]-N-methylethane-1,2-diamine

N'-[4-[2-(difluoromethyl)benzimidazol-1-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]-N-methylethane-1,2-diamine (PubChem CID 139340172) has the molecular formula C18H22F2N8O and a molecular weight of 404.43 g/mol. Its IUPAC name is N'-[4-[2-(difluoromethyl)benzimidazol-1-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]-N-methylethane-1,2-diamine.

Molecular Properties

Compound NameN'-[4-[2-(difluoromethyl)benzimidazol-1-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]-N-methylethane-1,2-diamine
PubChem CID139340172
Molecular FormulaC18H22F2N8O
Molecular Weight404.43 g/mol
Exact Mass404.19
IUPAC NameN'-[4-[2-(difluoromethyl)benzimidazol-1-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]-N-methylethane-1,2-diamine
SMILESCNCCNc1nc(N2CCOCC2)nc(-n2c(C(F)F)nc3ccccc32)n1
InChIInChI=1S/C18H22F2N8O/c1-21-6-7-22-16-24-17(27-8-10-29-11-9-27)26-18(25-16)28-13-5-3-2-4-12(13)23-15(28)14(19)20/h2-5,14,21H,6-11H2,1H3,(H,22,24,25,26)
InChIKeyQKGDICWSMXXAKY-UHFFFAOYSA-N
XLogP1.62
TPSA93.02 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.43
LogP ≤ 51.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N'-[4-[2-(difluoromethyl)benzimidazol-1-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]-N-methylethane-1,2-diamine?
The IUPAC name of N'-[4-[2-(difluoromethyl)benzimidazol-1-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]-N-methylethane-1,2-diamine (CID 139340172) is N'-[4-[2-(difluoromethyl)benzimidazol-1-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]-N-methylethane-1,2-diamine.
What is the SMILES notation for N'-[4-[2-(difluoromethyl)benzimidazol-1-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]-N-methylethane-1,2-diamine?
The canonical SMILES for N'-[4-[2-(difluoromethyl)benzimidazol-1-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]-N-methylethane-1,2-diamine is CNCCNc1nc(N2CCOCC2)nc(-n2c(C(F)F)nc3ccccc32)n1.
What is the InChIKey of N'-[4-[2-(difluoromethyl)benzimidazol-1-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]-N-methylethane-1,2-diamine?
The InChIKey is QKGDICWSMXXAKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22F2N8O/c1-21-6-7-22-16-24-17(27-8-10-29-11-9-27)26-18(25-16)28-13-5-3-2-4-12(13)23-15(28)14(19)20/h2-5,14,21H,6-11H2,1H3,(H,22,24,25,26).
What are the key properties of N'-[4-[2-(difluoromethyl)benzimidazol-1-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]-N-methylethane-1,2-diamine?
N'-[4-[2-(difluoromethyl)benzimidazol-1-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]-N-methylethane-1,2-diamine has a molecular weight of 404.43 g/mol, XLogP of 1.62, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[4-[2-(difluoromethyl)benzimidazol-1-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]-N-methylethane-1,2-diamine is sourced from PubChem (CID 139340172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).