4-[1-(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)imidazol-4-yl]-2,6-dimethoxyphenol

C22H27N7O5 — CID 44610775

IUPAC4-[1-(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)imidazol-4-yl]-2,6-dimethoxyphenol
SMILESCOc1cc(-c2cn(-c3nc(N4CCOCC4)nc(N4CCOCC4)n3)cn2)cc(OC)c1O
InChIInChI=1S/C22H27N7O5/c1-31-17-11-15(12-18(32-2)19(17)30)16-13-29(14-23-16)22-25-20(27-3-7-33-8-4-27)24-21(26-22)28-5-9-34-10-6-28/h11-14,30H,3-10H2,1-2H3
InChIKeyBEQAGKWUABUSFV-UHFFFAOYSA-N
MW469.50 g/mol
LogP1.12
Rot. Bonds6

About 4-[1-(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)imidazol-4-yl]-2,6-dimethoxyphenol

4-[1-(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)imidazol-4-yl]-2,6-dimethoxyphenol (PubChem CID 44610775) has the molecular formula C22H27N7O5 and a molecular weight of 469.50 g/mol. Its IUPAC name is 4-[1-(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)imidazol-4-yl]-2,6-dimethoxyphenol.

Molecular Properties

Compound Name4-[1-(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)imidazol-4-yl]-2,6-dimethoxyphenol
PubChem CID44610775
Molecular FormulaC22H27N7O5
Molecular Weight469.50 g/mol
Exact Mass469.21
IUPAC Name4-[1-(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)imidazol-4-yl]-2,6-dimethoxyphenol
SMILESCOc1cc(-c2cn(-c3nc(N4CCOCC4)nc(N4CCOCC4)n3)cn2)cc(OC)c1O
InChIInChI=1S/C22H27N7O5/c1-31-17-11-15(12-18(32-2)19(17)30)16-13-29(14-23-16)22-25-20(27-3-7-33-8-4-27)24-21(26-22)28-5-9-34-10-6-28/h11-14,30H,3-10H2,1-2H3
InChIKeyBEQAGKWUABUSFV-UHFFFAOYSA-N
XLogP1.12
TPSA120.12 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.50
LogP ≤ 51.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

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Frequently Asked Questions

What is the IUPAC name of 4-[1-(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)imidazol-4-yl]-2,6-dimethoxyphenol?
The IUPAC name of 4-[1-(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)imidazol-4-yl]-2,6-dimethoxyphenol (CID 44610775) is 4-[1-(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)imidazol-4-yl]-2,6-dimethoxyphenol.
What is the SMILES notation for 4-[1-(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)imidazol-4-yl]-2,6-dimethoxyphenol?
The canonical SMILES for 4-[1-(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)imidazol-4-yl]-2,6-dimethoxyphenol is COc1cc(-c2cn(-c3nc(N4CCOCC4)nc(N4CCOCC4)n3)cn2)cc(OC)c1O.
What is the InChIKey of 4-[1-(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)imidazol-4-yl]-2,6-dimethoxyphenol?
The InChIKey is BEQAGKWUABUSFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N7O5/c1-31-17-11-15(12-18(32-2)19(17)30)16-13-29(14-23-16)22-25-20(27-3-7-33-8-4-27)24-21(26-22)28-5-9-34-10-6-28/h11-14,30H,3-10H2,1-2H3.
What are the key properties of 4-[1-(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)imidazol-4-yl]-2,6-dimethoxyphenol?
4-[1-(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)imidazol-4-yl]-2,6-dimethoxyphenol has a molecular weight of 469.50 g/mol, XLogP of 1.12, 6 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)imidazol-4-yl]-2,6-dimethoxyphenol is sourced from PubChem (CID 44610775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).