1-[[4-[[(6-methylsulfanylpyrazin-2-yl)amino]methyl]phenyl]methyl]pyridin-2-one

C18H18N4OS — CID 86796687

IUPAC1-[[4-[[(6-methylsulfanylpyrazin-2-yl)amino]methyl]phenyl]methyl]pyridin-2-one
SMILESCSc1cncc(NCc2ccc(Cn3ccccc3=O)cc2)n1
InChIInChI=1S/C18H18N4OS/c1-24-17-12-19-11-16(21-17)20-10-14-5-7-15(8-6-14)13-22-9-3-2-4-18(22)23/h2-9,11-12H,10,13H2,1H3,(H,20,21)
InChIKeyAYPVHZPEFUONMO-UHFFFAOYSA-N
MW338.44 g/mol
LogP3.02
Rot. Bonds6

About 1-[[4-[[(6-methylsulfanylpyrazin-2-yl)amino]methyl]phenyl]methyl]pyridin-2-one

1-[[4-[[(6-methylsulfanylpyrazin-2-yl)amino]methyl]phenyl]methyl]pyridin-2-one (PubChem CID 86796687) has the molecular formula C18H18N4OS and a molecular weight of 338.44 g/mol. Its IUPAC name is 1-[[4-[[(6-methylsulfanylpyrazin-2-yl)amino]methyl]phenyl]methyl]pyridin-2-one.

Molecular Properties

Compound Name1-[[4-[[(6-methylsulfanylpyrazin-2-yl)amino]methyl]phenyl]methyl]pyridin-2-one
PubChem CID86796687
Molecular FormulaC18H18N4OS
Molecular Weight338.44 g/mol
Exact Mass338.12
IUPAC Name1-[[4-[[(6-methylsulfanylpyrazin-2-yl)amino]methyl]phenyl]methyl]pyridin-2-one
SMILESCSc1cncc(NCc2ccc(Cn3ccccc3=O)cc2)n1
InChIInChI=1S/C18H18N4OS/c1-24-17-12-19-11-16(21-17)20-10-14-5-7-15(8-6-14)13-22-9-3-2-4-18(22)23/h2-9,11-12H,10,13H2,1H3,(H,20,21)
InChIKeyAYPVHZPEFUONMO-UHFFFAOYSA-N
XLogP3.02
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.44
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[[4-[[(6-methylsulfanylpyrazin-2-yl)amino]methyl]phenyl]methyl]pyridin-2-one?
The IUPAC name of 1-[[4-[[(6-methylsulfanylpyrazin-2-yl)amino]methyl]phenyl]methyl]pyridin-2-one (CID 86796687) is 1-[[4-[[(6-methylsulfanylpyrazin-2-yl)amino]methyl]phenyl]methyl]pyridin-2-one.
What is the SMILES notation for 1-[[4-[[(6-methylsulfanylpyrazin-2-yl)amino]methyl]phenyl]methyl]pyridin-2-one?
The canonical SMILES for 1-[[4-[[(6-methylsulfanylpyrazin-2-yl)amino]methyl]phenyl]methyl]pyridin-2-one is CSc1cncc(NCc2ccc(Cn3ccccc3=O)cc2)n1.
What is the InChIKey of 1-[[4-[[(6-methylsulfanylpyrazin-2-yl)amino]methyl]phenyl]methyl]pyridin-2-one?
The InChIKey is AYPVHZPEFUONMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N4OS/c1-24-17-12-19-11-16(21-17)20-10-14-5-7-15(8-6-14)13-22-9-3-2-4-18(22)23/h2-9,11-12H,10,13H2,1H3,(H,20,21).
What are the key properties of 1-[[4-[[(6-methylsulfanylpyrazin-2-yl)amino]methyl]phenyl]methyl]pyridin-2-one?
1-[[4-[[(6-methylsulfanylpyrazin-2-yl)amino]methyl]phenyl]methyl]pyridin-2-one has a molecular weight of 338.44 g/mol, XLogP of 3.02, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-[[(6-methylsulfanylpyrazin-2-yl)amino]methyl]phenyl]methyl]pyridin-2-one is sourced from PubChem (CID 86796687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).