2-[4-[[5-methyl-1-[(4-methylphenyl)methyl]-4,6-dioxo-1,3,5-triazin-2-yl]amino]phenoxy]pyridine-4-carbonitrile

C24H20N6O3 — CID 118945459

IUPAC2-[4-[[5-methyl-1-[(4-methylphenyl)methyl]-4,6-dioxo-1,3,5-triazin-2-yl]amino]phenoxy]pyridine-4-carbonitrile
SMILESCc1ccc(Cn2c(Nc3ccc(Oc4cc(C#N)ccn4)cc3)nc(=O)n(C)c2=O)cc1
InChIInChI=1S/C24H20N6O3/c1-16-3-5-17(6-4-16)15-30-22(28-23(31)29(2)24(30)32)27-19-7-9-20(10-8-19)33-21-13-18(14-25)11-12-26-21/h3-13H,15H2,1-2H3,(H,27,28,31)
InChIKeyBVNBCOSYJYIGRC-UHFFFAOYSA-N
MW440.46 g/mol
LogP3.10
Rot. Bonds6

About 2-[4-[[5-methyl-1-[(4-methylphenyl)methyl]-4,6-dioxo-1,3,5-triazin-2-yl]amino]phenoxy]pyridine-4-carbonitrile

2-[4-[[5-methyl-1-[(4-methylphenyl)methyl]-4,6-dioxo-1,3,5-triazin-2-yl]amino]phenoxy]pyridine-4-carbonitrile (PubChem CID 118945459) has the molecular formula C24H20N6O3 and a molecular weight of 440.46 g/mol. Its IUPAC name is 2-[4-[[5-methyl-1-[(4-methylphenyl)methyl]-4,6-dioxo-1,3,5-triazin-2-yl]amino]phenoxy]pyridine-4-carbonitrile.

Molecular Properties

Compound Name2-[4-[[5-methyl-1-[(4-methylphenyl)methyl]-4,6-dioxo-1,3,5-triazin-2-yl]amino]phenoxy]pyridine-4-carbonitrile
PubChem CID118945459
Molecular FormulaC24H20N6O3
Molecular Weight440.46 g/mol
Exact Mass440.16
IUPAC Name2-[4-[[5-methyl-1-[(4-methylphenyl)methyl]-4,6-dioxo-1,3,5-triazin-2-yl]amino]phenoxy]pyridine-4-carbonitrile
SMILESCc1ccc(Cn2c(Nc3ccc(Oc4cc(C#N)ccn4)cc3)nc(=O)n(C)c2=O)cc1
InChIInChI=1S/C24H20N6O3/c1-16-3-5-17(6-4-16)15-30-22(28-23(31)29(2)24(30)32)27-19-7-9-20(10-8-19)33-21-13-18(14-25)11-12-26-21/h3-13H,15H2,1-2H3,(H,27,28,31)
InChIKeyBVNBCOSYJYIGRC-UHFFFAOYSA-N
XLogP3.10
TPSA114.83 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.46
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[[5-methyl-1-[(4-methylphenyl)methyl]-4,6-dioxo-1,3,5-triazin-2-yl]amino]phenoxy]pyridine-4-carbonitrile?
The IUPAC name of 2-[4-[[5-methyl-1-[(4-methylphenyl)methyl]-4,6-dioxo-1,3,5-triazin-2-yl]amino]phenoxy]pyridine-4-carbonitrile (CID 118945459) is 2-[4-[[5-methyl-1-[(4-methylphenyl)methyl]-4,6-dioxo-1,3,5-triazin-2-yl]amino]phenoxy]pyridine-4-carbonitrile.
What is the SMILES notation for 2-[4-[[5-methyl-1-[(4-methylphenyl)methyl]-4,6-dioxo-1,3,5-triazin-2-yl]amino]phenoxy]pyridine-4-carbonitrile?
The canonical SMILES for 2-[4-[[5-methyl-1-[(4-methylphenyl)methyl]-4,6-dioxo-1,3,5-triazin-2-yl]amino]phenoxy]pyridine-4-carbonitrile is Cc1ccc(Cn2c(Nc3ccc(Oc4cc(C#N)ccn4)cc3)nc(=O)n(C)c2=O)cc1.
What is the InChIKey of 2-[4-[[5-methyl-1-[(4-methylphenyl)methyl]-4,6-dioxo-1,3,5-triazin-2-yl]amino]phenoxy]pyridine-4-carbonitrile?
The InChIKey is BVNBCOSYJYIGRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20N6O3/c1-16-3-5-17(6-4-16)15-30-22(28-23(31)29(2)24(30)32)27-19-7-9-20(10-8-19)33-21-13-18(14-25)11-12-26-21/h3-13H,15H2,1-2H3,(H,27,28,31).
What are the key properties of 2-[4-[[5-methyl-1-[(4-methylphenyl)methyl]-4,6-dioxo-1,3,5-triazin-2-yl]amino]phenoxy]pyridine-4-carbonitrile?
2-[4-[[5-methyl-1-[(4-methylphenyl)methyl]-4,6-dioxo-1,3,5-triazin-2-yl]amino]phenoxy]pyridine-4-carbonitrile has a molecular weight of 440.46 g/mol, XLogP of 3.10, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[5-methyl-1-[(4-methylphenyl)methyl]-4,6-dioxo-1,3,5-triazin-2-yl]amino]phenoxy]pyridine-4-carbonitrile is sourced from PubChem (CID 118945459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).