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

C22H16ClN7O3 — CID 130278368

IUPAC5-[4-[[1-[(4-chlorophenyl)methyl]-5-methyl-4,6-dioxo-1,3,5-triazin-2-yl]amino]phenoxy]pyrazine-2-carbonitrile
SMILESCn1c(=O)nc(Nc2ccc(Oc3cnc(C#N)cn3)cc2)n(Cc2ccc(Cl)cc2)c1=O
InChIInChI=1S/C22H16ClN7O3/c1-29-21(31)28-20(30(22(29)32)13-14-2-4-15(23)5-3-14)27-16-6-8-18(9-7-16)33-19-12-25-17(10-24)11-26-19/h2-9,11-12H,13H2,1H3,(H,27,28,31)
InChIKeyBMEWIVCWKKVQLG-UHFFFAOYSA-N
MW461.87 g/mol
LogP2.84
Rot. Bonds6

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

5-[4-[[1-[(4-chlorophenyl)methyl]-5-methyl-4,6-dioxo-1,3,5-triazin-2-yl]amino]phenoxy]pyrazine-2-carbonitrile (PubChem CID 130278368) has the molecular formula C22H16ClN7O3 and a molecular weight of 461.87 g/mol. Its IUPAC name is 5-[4-[[1-[(4-chlorophenyl)methyl]-5-methyl-4,6-dioxo-1,3,5-triazin-2-yl]amino]phenoxy]pyrazine-2-carbonitrile.

Molecular Properties

Compound Name5-[4-[[1-[(4-chlorophenyl)methyl]-5-methyl-4,6-dioxo-1,3,5-triazin-2-yl]amino]phenoxy]pyrazine-2-carbonitrile
PubChem CID130278368
Molecular FormulaC22H16ClN7O3
Molecular Weight461.87 g/mol
Exact Mass461.10
IUPAC Name5-[4-[[1-[(4-chlorophenyl)methyl]-5-methyl-4,6-dioxo-1,3,5-triazin-2-yl]amino]phenoxy]pyrazine-2-carbonitrile
SMILESCn1c(=O)nc(Nc2ccc(Oc3cnc(C#N)cn3)cc2)n(Cc2ccc(Cl)cc2)c1=O
InChIInChI=1S/C22H16ClN7O3/c1-29-21(31)28-20(30(22(29)32)13-14-2-4-15(23)5-3-14)27-16-6-8-18(9-7-16)33-19-12-25-17(10-24)11-26-19/h2-9,11-12H,13H2,1H3,(H,27,28,31)
InChIKeyBMEWIVCWKKVQLG-UHFFFAOYSA-N
XLogP2.84
TPSA127.72 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.87
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Related Compounds

5-[4-[[1-[(4-chlorophenyl)methyl]-5-ethyl-4,6-dioxo-1,3,5-triazin-2-yl]amino]phenoxy]pyrazine-2-carbonitrile
CID 118945458
methyl 3-[3-[(4-chlorophenyl)methyl]-4-[4-[(5-chloro-2-pyridinyl)oxy]anilino]-2,6-dioxo-1,3,5-triazin-1-yl]propanoate
CID 121295672
2-[4-[[5-methyl-1-[(4-methylphenyl)methyl]-4,6-dioxo-1,3,5-triazin-2-yl]amino]phenoxy]pyridine-4-carbonitrile
CID 118945459
(2S)-3-[3-[(4-chlorophenyl)methyl]-4-[4-(5-chloropyrazin-2-yl)oxyanilino]-2,6-dioxo-1,3,5-triazin-1-yl]-2-methylpropanoic acid
CID 121295474
2-[4-[[1-[(4-chlorophenyl)methyl]-5-ethyl-4,6-dioxo-1,3,5-triazin-2-yl]amino]phenoxy]pyridine-4-carbonitrile
CID 118945710
6-[4-[[1-[(4-chlorophenyl)methyl]-5-methyl-4,6-dioxo-1,3,5-triazin-2-yl]amino]phenoxy]-N-methylidenepyridazine-3-carboxamide
CID 163643250
3-methyl-1-[(4-methylphenyl)methyl]-6-(4-pyridin-2-yloxyanilino)-1,3,5-triazine-2,4-dione
CID 130320492
1-[(4-chlorophenyl)methyl]-3-[3-hydroxy-2-(hydroxymethyl)propyl]-6-[4-[(6-methoxy-3-pyridinyl)oxy]anilino]-1,3,5-triazine-2,4-dione
CID 130278379
3-[3-[(4-chlorophenyl)methyl]-2,6-dioxo-4-(4-pyrazin-2-yloxyanilino)-1,3,5-triazin-1-yl]-2,2-dimethylpropanoic acid
CID 121295478
6-[4-[[5-methyl-1-[(4-methylphenyl)methyl]-4,6-dioxo-1,3,5-triazin-2-yl]amino]phenoxy]pyrazine-2-carboxylic acid
CID 130278244
N-[5-[4-[[1-[(4-chlorophenyl)methyl]-5-ethyl-4,6-dioxo-1,3,5-triazin-2-yl]amino]phenoxy]-2-pyridinyl]propanamide
CID 118945672
4-[3-[(4-chlorophenyl)methyl]-4-[4-(1,2-oxazol-3-yloxy)anilino]-2,6-dioxo-1,3,5-triazin-1-yl]-3-oxobutanenitrile
CID 162224027

Frequently Asked Questions

What is the IUPAC name of 5-[4-[[1-[(4-chlorophenyl)methyl]-5-methyl-4,6-dioxo-1,3,5-triazin-2-yl]amino]phenoxy]pyrazine-2-carbonitrile?
The IUPAC name of 5-[4-[[1-[(4-chlorophenyl)methyl]-5-methyl-4,6-dioxo-1,3,5-triazin-2-yl]amino]phenoxy]pyrazine-2-carbonitrile (CID 130278368) is 5-[4-[[1-[(4-chlorophenyl)methyl]-5-methyl-4,6-dioxo-1,3,5-triazin-2-yl]amino]phenoxy]pyrazine-2-carbonitrile.
What is the SMILES notation for 5-[4-[[1-[(4-chlorophenyl)methyl]-5-methyl-4,6-dioxo-1,3,5-triazin-2-yl]amino]phenoxy]pyrazine-2-carbonitrile?
The canonical SMILES for 5-[4-[[1-[(4-chlorophenyl)methyl]-5-methyl-4,6-dioxo-1,3,5-triazin-2-yl]amino]phenoxy]pyrazine-2-carbonitrile is Cn1c(=O)nc(Nc2ccc(Oc3cnc(C#N)cn3)cc2)n(Cc2ccc(Cl)cc2)c1=O.
What is the InChIKey of 5-[4-[[1-[(4-chlorophenyl)methyl]-5-methyl-4,6-dioxo-1,3,5-triazin-2-yl]amino]phenoxy]pyrazine-2-carbonitrile?
The InChIKey is BMEWIVCWKKVQLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16ClN7O3/c1-29-21(31)28-20(30(22(29)32)13-14-2-4-15(23)5-3-14)27-16-6-8-18(9-7-16)33-19-12-25-17(10-24)11-26-19/h2-9,11-12H,13H2,1H3,(H,27,28,31).
What are the key properties of 5-[4-[[1-[(4-chlorophenyl)methyl]-5-methyl-4,6-dioxo-1,3,5-triazin-2-yl]amino]phenoxy]pyrazine-2-carbonitrile?
5-[4-[[1-[(4-chlorophenyl)methyl]-5-methyl-4,6-dioxo-1,3,5-triazin-2-yl]amino]phenoxy]pyrazine-2-carbonitrile has a molecular weight of 461.87 g/mol, XLogP of 2.84, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[[1-[(4-chlorophenyl)methyl]-5-methyl-4,6-dioxo-1,3,5-triazin-2-yl]amino]phenoxy]pyrazine-2-carbonitrile is sourced from PubChem (CID 130278368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).