methyl 2-(difluoromethyl)-1-(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)benzimidazole-4-carboxylate

C21H23F2N7O4 — CID 56595549

IUPACmethyl 2-(difluoromethyl)-1-(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)benzimidazole-4-carboxylate
SMILESCOC(=O)c1cccc2c1nc(C(F)F)n2-c1nc(N2CCOCC2)nc(N2CCOCC2)n1
InChIInChI=1S/C21H23F2N7O4/c1-32-18(31)13-3-2-4-14-15(13)24-17(16(22)23)30(14)21-26-19(28-5-9-33-10-6-28)25-20(27-21)29-7-11-34-12-8-29/h2-4,16H,5-12H2,1H3
InChIKeyZMRILGCDWDVXSI-UHFFFAOYSA-N
MW475.46 g/mol
LogP1.61
Rot. Bonds5

About methyl 2-(difluoromethyl)-1-(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)benzimidazole-4-carboxylate

methyl 2-(difluoromethyl)-1-(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)benzimidazole-4-carboxylate (PubChem CID 56595549) has the molecular formula C21H23F2N7O4 and a molecular weight of 475.46 g/mol. Its IUPAC name is methyl 2-(difluoromethyl)-1-(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)benzimidazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 2-(difluoromethyl)-1-(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)benzimidazole-4-carboxylate
PubChem CID56595549
Molecular FormulaC21H23F2N7O4
Molecular Weight475.46 g/mol
Exact Mass475.18
IUPAC Namemethyl 2-(difluoromethyl)-1-(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)benzimidazole-4-carboxylate
SMILESCOC(=O)c1cccc2c1nc(C(F)F)n2-c1nc(N2CCOCC2)nc(N2CCOCC2)n1
InChIInChI=1S/C21H23F2N7O4/c1-32-18(31)13-3-2-4-14-15(13)24-17(16(22)23)30(14)21-26-19(28-5-9-33-10-6-28)25-20(27-21)29-7-11-34-12-8-29/h2-4,16H,5-12H2,1H3
InChIKeyZMRILGCDWDVXSI-UHFFFAOYSA-N
XLogP1.61
TPSA107.73 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.46
LogP ≤ 51.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

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Frequently Asked Questions

What is the IUPAC name of methyl 2-(difluoromethyl)-1-(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)benzimidazole-4-carboxylate?
The IUPAC name of methyl 2-(difluoromethyl)-1-(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)benzimidazole-4-carboxylate (CID 56595549) is methyl 2-(difluoromethyl)-1-(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)benzimidazole-4-carboxylate.
What is the SMILES notation for methyl 2-(difluoromethyl)-1-(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)benzimidazole-4-carboxylate?
The canonical SMILES for methyl 2-(difluoromethyl)-1-(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)benzimidazole-4-carboxylate is COC(=O)c1cccc2c1nc(C(F)F)n2-c1nc(N2CCOCC2)nc(N2CCOCC2)n1.
What is the InChIKey of methyl 2-(difluoromethyl)-1-(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)benzimidazole-4-carboxylate?
The InChIKey is ZMRILGCDWDVXSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23F2N7O4/c1-32-18(31)13-3-2-4-14-15(13)24-17(16(22)23)30(14)21-26-19(28-5-9-33-10-6-28)25-20(27-21)29-7-11-34-12-8-29/h2-4,16H,5-12H2,1H3.
What are the key properties of methyl 2-(difluoromethyl)-1-(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)benzimidazole-4-carboxylate?
methyl 2-(difluoromethyl)-1-(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)benzimidazole-4-carboxylate has a molecular weight of 475.46 g/mol, XLogP of 1.61, 5 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(difluoromethyl)-1-(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)benzimidazole-4-carboxylate is sourced from PubChem (CID 56595549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).