5-[[(4-amino-7-methyl-1,5,8-triazabicyclo[4.2.0]octa-2,4,6-trien-2-yl)amino]methyl]-1-methylpyridin-2-one

C13H16N6O — CID 143587239

IUPAC5-[[(4-amino-7-methyl-1,5,8-triazabicyclo[4.2.0]octa-2,4,6-trien-2-yl)amino]methyl]-1-methylpyridin-2-one
SMILESCc1[nH]n2c(NCc3ccc(=O)n(C)c3)cc(N)nc12
InChIInChI=1S/C13H16N6O/c1-8-13-16-10(14)5-11(19(13)17-8)15-6-9-3-4-12(20)18(2)7-9/h3-5,7,15,17H,6H2,1-2H3,(H2,14,16)
InChIKeyHZXXRJJFJKYYKO-UHFFFAOYSA-N
MW272.31 g/mol
LogP0.86
Rot. Bonds3

About 5-[[(4-amino-7-methyl-1,5,8-triazabicyclo[4.2.0]octa-2,4,6-trien-2-yl)amino]methyl]-1-methylpyridin-2-one

5-[[(4-amino-7-methyl-1,5,8-triazabicyclo[4.2.0]octa-2,4,6-trien-2-yl)amino]methyl]-1-methylpyridin-2-one (PubChem CID 143587239) has the molecular formula C13H16N6O and a molecular weight of 272.31 g/mol. Its IUPAC name is 5-[[(4-amino-7-methyl-1,5,8-triazabicyclo[4.2.0]octa-2,4,6-trien-2-yl)amino]methyl]-1-methylpyridin-2-one.

Molecular Properties

Compound Name5-[[(4-amino-7-methyl-1,5,8-triazabicyclo[4.2.0]octa-2,4,6-trien-2-yl)amino]methyl]-1-methylpyridin-2-one
PubChem CID143587239
Molecular FormulaC13H16N6O
Molecular Weight272.31 g/mol
Exact Mass272.14
IUPAC Name5-[[(4-amino-7-methyl-1,5,8-triazabicyclo[4.2.0]octa-2,4,6-trien-2-yl)amino]methyl]-1-methylpyridin-2-one
SMILESCc1[nH]n2c(NCc3ccc(=O)n(C)c3)cc(N)nc12
InChIInChI=1S/C13H16N6O/c1-8-13-16-10(14)5-11(19(13)17-8)15-6-9-3-4-12(20)18(2)7-9/h3-5,7,15,17H,6H2,1-2H3,(H2,14,16)
InChIKeyHZXXRJJFJKYYKO-UHFFFAOYSA-N
XLogP0.86
TPSA93.14 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.31
LogP ≤ 50.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 5-[[(4-amino-7-methyl-1,5,8-triazabicyclo[4.2.0]octa-2,4,6-trien-2-yl)amino]methyl]-1-methylpyridin-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[[(4-amino-7-methyl-1,5,8-triazabicyclo[4.2.0]octa-2,4,6-trien-2-yl)amino]methyl]-1-methylpyridin-2-one?
The IUPAC name of 5-[[(4-amino-7-methyl-1,5,8-triazabicyclo[4.2.0]octa-2,4,6-trien-2-yl)amino]methyl]-1-methylpyridin-2-one (CID 143587239) is 5-[[(4-amino-7-methyl-1,5,8-triazabicyclo[4.2.0]octa-2,4,6-trien-2-yl)amino]methyl]-1-methylpyridin-2-one.
What is the SMILES notation for 5-[[(4-amino-7-methyl-1,5,8-triazabicyclo[4.2.0]octa-2,4,6-trien-2-yl)amino]methyl]-1-methylpyridin-2-one?
The canonical SMILES for 5-[[(4-amino-7-methyl-1,5,8-triazabicyclo[4.2.0]octa-2,4,6-trien-2-yl)amino]methyl]-1-methylpyridin-2-one is Cc1[nH]n2c(NCc3ccc(=O)n(C)c3)cc(N)nc12.
What is the InChIKey of 5-[[(4-amino-7-methyl-1,5,8-triazabicyclo[4.2.0]octa-2,4,6-trien-2-yl)amino]methyl]-1-methylpyridin-2-one?
The InChIKey is HZXXRJJFJKYYKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N6O/c1-8-13-16-10(14)5-11(19(13)17-8)15-6-9-3-4-12(20)18(2)7-9/h3-5,7,15,17H,6H2,1-2H3,(H2,14,16).
What are the key properties of 5-[[(4-amino-7-methyl-1,5,8-triazabicyclo[4.2.0]octa-2,4,6-trien-2-yl)amino]methyl]-1-methylpyridin-2-one?
5-[[(4-amino-7-methyl-1,5,8-triazabicyclo[4.2.0]octa-2,4,6-trien-2-yl)amino]methyl]-1-methylpyridin-2-one has a molecular weight of 272.31 g/mol, XLogP of 0.86, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[(4-amino-7-methyl-1,5,8-triazabicyclo[4.2.0]octa-2,4,6-trien-2-yl)amino]methyl]-1-methylpyridin-2-one is sourced from PubChem (CID 143587239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).