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

C20H20N8O2 — CID 56942271

IUPAC2-N-methyl-2-N-phenyl-6-[5-(3-propan-2-yloxy-2-pyridinyl)-1,2,4-oxadiazol-3-yl]-1,3,5-triazine-2,4-diamine
SMILESCC(C)Oc1cccnc1-c1nc(-c2nc(N)nc(N(C)c3ccccc3)n2)no1
InChIInChI=1S/C20H20N8O2/c1-12(2)29-14-10-7-11-22-15(14)18-23-17(27-30-18)16-24-19(21)26-20(25-16)28(3)13-8-5-4-6-9-13/h4-12H,1-3H3,(H2,21,24,25,26)
InChIKeyJEOUULLYSNOQHU-UHFFFAOYSA-N
MW404.43 g/mol
LogP3.12
Rot. Bonds6

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

2-N-methyl-2-N-phenyl-6-[5-(3-propan-2-yloxy-2-pyridinyl)-1,2,4-oxadiazol-3-yl]-1,3,5-triazine-2,4-diamine (PubChem CID 56942271) has the molecular formula C20H20N8O2 and a molecular weight of 404.43 g/mol. Its IUPAC name is 2-N-methyl-2-N-phenyl-6-[5-(3-propan-2-yloxy-2-pyridinyl)-1,2,4-oxadiazol-3-yl]-1,3,5-triazine-2,4-diamine.

Molecular Properties

Compound Name2-N-methyl-2-N-phenyl-6-[5-(3-propan-2-yloxy-2-pyridinyl)-1,2,4-oxadiazol-3-yl]-1,3,5-triazine-2,4-diamine
PubChem CID56942271
Molecular FormulaC20H20N8O2
Molecular Weight404.43 g/mol
Exact Mass404.17
IUPAC Name2-N-methyl-2-N-phenyl-6-[5-(3-propan-2-yloxy-2-pyridinyl)-1,2,4-oxadiazol-3-yl]-1,3,5-triazine-2,4-diamine
SMILESCC(C)Oc1cccnc1-c1nc(-c2nc(N)nc(N(C)c3ccccc3)n2)no1
InChIInChI=1S/C20H20N8O2/c1-12(2)29-14-10-7-11-22-15(14)18-23-17(27-30-18)16-24-19(21)26-20(25-16)28(3)13-8-5-4-6-9-13/h4-12H,1-3H3,(H2,21,24,25,26)
InChIKeyJEOUULLYSNOQHU-UHFFFAOYSA-N
XLogP3.12
TPSA128.97 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.43
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 2-N-methyl-2-N-phenyl-6-[5-(3-propan-2-yloxy-2-pyridinyl)-1,2,4-oxadiazol-3-yl]-1,3,5-triazine-2,4-diamine?
The IUPAC name of 2-N-methyl-2-N-phenyl-6-[5-(3-propan-2-yloxy-2-pyridinyl)-1,2,4-oxadiazol-3-yl]-1,3,5-triazine-2,4-diamine (CID 56942271) is 2-N-methyl-2-N-phenyl-6-[5-(3-propan-2-yloxy-2-pyridinyl)-1,2,4-oxadiazol-3-yl]-1,3,5-triazine-2,4-diamine.
What is the SMILES notation for 2-N-methyl-2-N-phenyl-6-[5-(3-propan-2-yloxy-2-pyridinyl)-1,2,4-oxadiazol-3-yl]-1,3,5-triazine-2,4-diamine?
The canonical SMILES for 2-N-methyl-2-N-phenyl-6-[5-(3-propan-2-yloxy-2-pyridinyl)-1,2,4-oxadiazol-3-yl]-1,3,5-triazine-2,4-diamine is CC(C)Oc1cccnc1-c1nc(-c2nc(N)nc(N(C)c3ccccc3)n2)no1.
What is the InChIKey of 2-N-methyl-2-N-phenyl-6-[5-(3-propan-2-yloxy-2-pyridinyl)-1,2,4-oxadiazol-3-yl]-1,3,5-triazine-2,4-diamine?
The InChIKey is JEOUULLYSNOQHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N8O2/c1-12(2)29-14-10-7-11-22-15(14)18-23-17(27-30-18)16-24-19(21)26-20(25-16)28(3)13-8-5-4-6-9-13/h4-12H,1-3H3,(H2,21,24,25,26).
What are the key properties of 2-N-methyl-2-N-phenyl-6-[5-(3-propan-2-yloxy-2-pyridinyl)-1,2,4-oxadiazol-3-yl]-1,3,5-triazine-2,4-diamine?
2-N-methyl-2-N-phenyl-6-[5-(3-propan-2-yloxy-2-pyridinyl)-1,2,4-oxadiazol-3-yl]-1,3,5-triazine-2,4-diamine has a molecular weight of 404.43 g/mol, XLogP of 3.12, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-methyl-2-N-phenyl-6-[5-(3-propan-2-yloxy-2-pyridinyl)-1,2,4-oxadiazol-3-yl]-1,3,5-triazine-2,4-diamine is sourced from PubChem (CID 56942271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).