6-[5-[6-(2,2-difluoroethoxy)-3-pyridinyl]-1,2,4-oxadiazol-3-yl]-2-N-methyl-2-N-phenyl-1,3,5-triazine-2,4-diamine

C19H16F2N8O2 — CID 87158734

IUPAC6-[5-[6-(2,2-difluoroethoxy)-3-pyridinyl]-1,2,4-oxadiazol-3-yl]-2-N-methyl-2-N-phenyl-1,3,5-triazine-2,4-diamine
SMILESCN(c1ccccc1)c1nc(N)nc(-c2noc(-c3ccc(OCC(F)F)nc3)n2)n1
InChIInChI=1S/C19H16F2N8O2/c1-29(12-5-3-2-4-6-12)19-26-15(25-18(22)27-19)16-24-17(31-28-16)11-7-8-14(23-9-11)30-10-13(20)21/h2-9,13H,10H2,1H3,(H2,22,25,26,27)
InChIKeyDBJGSVUHCUFBEY-UHFFFAOYSA-N
MW426.39 g/mol
LogP2.98
Rot. Bonds7

About 6-[5-[6-(2,2-difluoroethoxy)-3-pyridinyl]-1,2,4-oxadiazol-3-yl]-2-N-methyl-2-N-phenyl-1,3,5-triazine-2,4-diamine

6-[5-[6-(2,2-difluoroethoxy)-3-pyridinyl]-1,2,4-oxadiazol-3-yl]-2-N-methyl-2-N-phenyl-1,3,5-triazine-2,4-diamine (PubChem CID 87158734) has the molecular formula C19H16F2N8O2 and a molecular weight of 426.39 g/mol. Its IUPAC name is 6-[5-[6-(2,2-difluoroethoxy)-3-pyridinyl]-1,2,4-oxadiazol-3-yl]-2-N-methyl-2-N-phenyl-1,3,5-triazine-2,4-diamine.

Molecular Properties

Compound Name6-[5-[6-(2,2-difluoroethoxy)-3-pyridinyl]-1,2,4-oxadiazol-3-yl]-2-N-methyl-2-N-phenyl-1,3,5-triazine-2,4-diamine
PubChem CID87158734
Molecular FormulaC19H16F2N8O2
Molecular Weight426.39 g/mol
Exact Mass426.14
IUPAC Name6-[5-[6-(2,2-difluoroethoxy)-3-pyridinyl]-1,2,4-oxadiazol-3-yl]-2-N-methyl-2-N-phenyl-1,3,5-triazine-2,4-diamine
SMILESCN(c1ccccc1)c1nc(N)nc(-c2noc(-c3ccc(OCC(F)F)nc3)n2)n1
InChIInChI=1S/C19H16F2N8O2/c1-29(12-5-3-2-4-6-12)19-26-15(25-18(22)27-19)16-24-17(31-28-16)11-7-8-14(23-9-11)30-10-13(20)21/h2-9,13H,10H2,1H3,(H2,22,25,26,27)
InChIKeyDBJGSVUHCUFBEY-UHFFFAOYSA-N
XLogP2.98
TPSA128.97 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.39
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze 6-[5-[6-(2,2-difluoroethoxy)-3-pyridinyl]-1,2,4-oxadiazol-3-yl]-2-N-methyl-2-N-phenyl-1,3,5-triazine-2,4-diamine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-[5-[6-(2,2-difluoroethoxy)-3-pyridinyl]-1,2,4-oxadiazol-3-yl]-2-N-methyl-2-N-phenyl-1,3,5-triazine-2,4-diamine?
The IUPAC name of 6-[5-[6-(2,2-difluoroethoxy)-3-pyridinyl]-1,2,4-oxadiazol-3-yl]-2-N-methyl-2-N-phenyl-1,3,5-triazine-2,4-diamine (CID 87158734) is 6-[5-[6-(2,2-difluoroethoxy)-3-pyridinyl]-1,2,4-oxadiazol-3-yl]-2-N-methyl-2-N-phenyl-1,3,5-triazine-2,4-diamine.
What is the SMILES notation for 6-[5-[6-(2,2-difluoroethoxy)-3-pyridinyl]-1,2,4-oxadiazol-3-yl]-2-N-methyl-2-N-phenyl-1,3,5-triazine-2,4-diamine?
The canonical SMILES for 6-[5-[6-(2,2-difluoroethoxy)-3-pyridinyl]-1,2,4-oxadiazol-3-yl]-2-N-methyl-2-N-phenyl-1,3,5-triazine-2,4-diamine is CN(c1ccccc1)c1nc(N)nc(-c2noc(-c3ccc(OCC(F)F)nc3)n2)n1.
What is the InChIKey of 6-[5-[6-(2,2-difluoroethoxy)-3-pyridinyl]-1,2,4-oxadiazol-3-yl]-2-N-methyl-2-N-phenyl-1,3,5-triazine-2,4-diamine?
The InChIKey is DBJGSVUHCUFBEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16F2N8O2/c1-29(12-5-3-2-4-6-12)19-26-15(25-18(22)27-19)16-24-17(31-28-16)11-7-8-14(23-9-11)30-10-13(20)21/h2-9,13H,10H2,1H3,(H2,22,25,26,27).
What are the key properties of 6-[5-[6-(2,2-difluoroethoxy)-3-pyridinyl]-1,2,4-oxadiazol-3-yl]-2-N-methyl-2-N-phenyl-1,3,5-triazine-2,4-diamine?
6-[5-[6-(2,2-difluoroethoxy)-3-pyridinyl]-1,2,4-oxadiazol-3-yl]-2-N-methyl-2-N-phenyl-1,3,5-triazine-2,4-diamine has a molecular weight of 426.39 g/mol, XLogP of 2.98, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[5-[6-(2,2-difluoroethoxy)-3-pyridinyl]-1,2,4-oxadiazol-3-yl]-2-N-methyl-2-N-phenyl-1,3,5-triazine-2,4-diamine is sourced from PubChem (CID 87158734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).