2-(difluoromethyl)-1-(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)-4-methoxybenzimidazol-5-ol

C20H23F2N7O4 — CID 56593675

IUPAC2-(difluoromethyl)-1-(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)-4-methoxybenzimidazol-5-ol
SMILESCOc1c(O)ccc2c1nc(C(F)F)n2-c1nc(N2CCOCC2)nc(N2CCOCC2)n1
InChIInChI=1S/C20H23F2N7O4/c1-31-15-13(30)3-2-12-14(15)23-17(16(21)22)29(12)20-25-18(27-4-8-32-9-5-27)24-19(26-20)28-6-10-33-11-7-28/h2-3,16,30H,4-11H2,1H3
InChIKeyCWKQBMIYVVSVSK-UHFFFAOYSA-N
MW463.45 g/mol
LogP1.54
Rot. Bonds5

About 2-(difluoromethyl)-1-(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)-4-methoxybenzimidazol-5-ol

2-(difluoromethyl)-1-(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)-4-methoxybenzimidazol-5-ol (PubChem CID 56593675) has the molecular formula C20H23F2N7O4 and a molecular weight of 463.45 g/mol. Its IUPAC name is 2-(difluoromethyl)-1-(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)-4-methoxybenzimidazol-5-ol.

Molecular Properties

Compound Name2-(difluoromethyl)-1-(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)-4-methoxybenzimidazol-5-ol
PubChem CID56593675
Molecular FormulaC20H23F2N7O4
Molecular Weight463.45 g/mol
Exact Mass463.18
IUPAC Name2-(difluoromethyl)-1-(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)-4-methoxybenzimidazol-5-ol
SMILESCOc1c(O)ccc2c1nc(C(F)F)n2-c1nc(N2CCOCC2)nc(N2CCOCC2)n1
InChIInChI=1S/C20H23F2N7O4/c1-31-15-13(30)3-2-12-14(15)23-17(16(21)22)29(12)20-25-18(27-4-8-32-9-5-27)24-19(26-20)28-6-10-33-11-7-28/h2-3,16,30H,4-11H2,1H3
InChIKeyCWKQBMIYVVSVSK-UHFFFAOYSA-N
XLogP1.54
TPSA110.89 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.45
LogP ≤ 51.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

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Frequently Asked Questions

What is the IUPAC name of 2-(difluoromethyl)-1-(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)-4-methoxybenzimidazol-5-ol?
The IUPAC name of 2-(difluoromethyl)-1-(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)-4-methoxybenzimidazol-5-ol (CID 56593675) is 2-(difluoromethyl)-1-(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)-4-methoxybenzimidazol-5-ol.
What is the SMILES notation for 2-(difluoromethyl)-1-(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)-4-methoxybenzimidazol-5-ol?
The canonical SMILES for 2-(difluoromethyl)-1-(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)-4-methoxybenzimidazol-5-ol is COc1c(O)ccc2c1nc(C(F)F)n2-c1nc(N2CCOCC2)nc(N2CCOCC2)n1.
What is the InChIKey of 2-(difluoromethyl)-1-(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)-4-methoxybenzimidazol-5-ol?
The InChIKey is CWKQBMIYVVSVSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23F2N7O4/c1-31-15-13(30)3-2-12-14(15)23-17(16(21)22)29(12)20-25-18(27-4-8-32-9-5-27)24-19(26-20)28-6-10-33-11-7-28/h2-3,16,30H,4-11H2,1H3.
What are the key properties of 2-(difluoromethyl)-1-(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)-4-methoxybenzimidazol-5-ol?
2-(difluoromethyl)-1-(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)-4-methoxybenzimidazol-5-ol has a molecular weight of 463.45 g/mol, XLogP of 1.54, 5 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(difluoromethyl)-1-(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)-4-methoxybenzimidazol-5-ol is sourced from PubChem (CID 56593675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).