[3-[3-[4-amino-6-(N-methylanilino)-1,3,5-triazin-2-yl]-1,2,4-oxadiazol-5-yl]-2-pyridinyl]methyl methanesulfonate

C19H18N8O4S — CID 140664777

IUPAC[3-[3-[4-amino-6-(N-methylanilino)-1,3,5-triazin-2-yl]-1,2,4-oxadiazol-5-yl]-2-pyridinyl]methyl methanesulfonate
SMILESCN(c1ccccc1)c1nc(N)nc(-c2noc(-c3cccnc3COS(C)(=O)=O)n2)n1
InChIInChI=1S/C19H18N8O4S/c1-27(12-7-4-3-5-8-12)19-24-15(23-18(20)25-19)16-22-17(31-26-16)13-9-6-10-21-14(13)11-30-32(2,28)29/h3-10H,11H2,1-2H3,(H2,20,23,24,25)
InChIKeyUEPOMEPLMMZSNX-UHFFFAOYSA-N
MW454.47 g/mol
LogP1.81
Rot. Bonds7

About [3-[3-[4-amino-6-(N-methylanilino)-1,3,5-triazin-2-yl]-1,2,4-oxadiazol-5-yl]-2-pyridinyl]methyl methanesulfonate

[3-[3-[4-amino-6-(N-methylanilino)-1,3,5-triazin-2-yl]-1,2,4-oxadiazol-5-yl]-2-pyridinyl]methyl methanesulfonate (PubChem CID 140664777) has the molecular formula C19H18N8O4S and a molecular weight of 454.47 g/mol. Its IUPAC name is [3-[3-[4-amino-6-(N-methylanilino)-1,3,5-triazin-2-yl]-1,2,4-oxadiazol-5-yl]-2-pyridinyl]methyl methanesulfonate.

Molecular Properties

Compound Name[3-[3-[4-amino-6-(N-methylanilino)-1,3,5-triazin-2-yl]-1,2,4-oxadiazol-5-yl]-2-pyridinyl]methyl methanesulfonate
PubChem CID140664777
Molecular FormulaC19H18N8O4S
Molecular Weight454.47 g/mol
Exact Mass454.12
IUPAC Name[3-[3-[4-amino-6-(N-methylanilino)-1,3,5-triazin-2-yl]-1,2,4-oxadiazol-5-yl]-2-pyridinyl]methyl methanesulfonate
SMILESCN(c1ccccc1)c1nc(N)nc(-c2noc(-c3cccnc3COS(C)(=O)=O)n2)n1
InChIInChI=1S/C19H18N8O4S/c1-27(12-7-4-3-5-8-12)19-24-15(23-18(20)25-19)16-22-17(31-26-16)13-9-6-10-21-14(13)11-30-32(2,28)29/h3-10H,11H2,1-2H3,(H2,20,23,24,25)
InChIKeyUEPOMEPLMMZSNX-UHFFFAOYSA-N
XLogP1.81
TPSA163.11 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.47
LogP ≤ 51.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [3-[3-[4-amino-6-(N-methylanilino)-1,3,5-triazin-2-yl]-1,2,4-oxadiazol-5-yl]-2-pyridinyl]methyl methanesulfonate?
The IUPAC name of [3-[3-[4-amino-6-(N-methylanilino)-1,3,5-triazin-2-yl]-1,2,4-oxadiazol-5-yl]-2-pyridinyl]methyl methanesulfonate (CID 140664777) is [3-[3-[4-amino-6-(N-methylanilino)-1,3,5-triazin-2-yl]-1,2,4-oxadiazol-5-yl]-2-pyridinyl]methyl methanesulfonate.
What is the SMILES notation for [3-[3-[4-amino-6-(N-methylanilino)-1,3,5-triazin-2-yl]-1,2,4-oxadiazol-5-yl]-2-pyridinyl]methyl methanesulfonate?
The canonical SMILES for [3-[3-[4-amino-6-(N-methylanilino)-1,3,5-triazin-2-yl]-1,2,4-oxadiazol-5-yl]-2-pyridinyl]methyl methanesulfonate is CN(c1ccccc1)c1nc(N)nc(-c2noc(-c3cccnc3COS(C)(=O)=O)n2)n1.
What is the InChIKey of [3-[3-[4-amino-6-(N-methylanilino)-1,3,5-triazin-2-yl]-1,2,4-oxadiazol-5-yl]-2-pyridinyl]methyl methanesulfonate?
The InChIKey is UEPOMEPLMMZSNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N8O4S/c1-27(12-7-4-3-5-8-12)19-24-15(23-18(20)25-19)16-22-17(31-26-16)13-9-6-10-21-14(13)11-30-32(2,28)29/h3-10H,11H2,1-2H3,(H2,20,23,24,25).
What are the key properties of [3-[3-[4-amino-6-(N-methylanilino)-1,3,5-triazin-2-yl]-1,2,4-oxadiazol-5-yl]-2-pyridinyl]methyl methanesulfonate?
[3-[3-[4-amino-6-(N-methylanilino)-1,3,5-triazin-2-yl]-1,2,4-oxadiazol-5-yl]-2-pyridinyl]methyl methanesulfonate has a molecular weight of 454.47 g/mol, XLogP of 1.81, 7 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[3-[4-amino-6-(N-methylanilino)-1,3,5-triazin-2-yl]-1,2,4-oxadiazol-5-yl]-2-pyridinyl]methyl methanesulfonate is sourced from PubChem (CID 140664777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).