4-[[1-(aminomethyl)-3-[4-(2-cyanoethyl)-2-methoxy-6-methylanilino]-6-oxo-1,2,4-triazin-5-yl]amino]benzonitrile;ethene

C24H26N8O2 — CID 143179984

IUPAC4-[[1-(aminomethyl)-3-[4-(2-cyanoethyl)-2-methoxy-6-methylanilino]-6-oxo-1,2,4-triazin-5-yl]amino]benzonitrile;ethene
SMILESC=C.COc1cc(CCC#N)cc(C)c1Nc1nc(Nc2ccc(C#N)cc2)c(=O)n(CN)n1
InChIInChI=1S/C22H22N8O2.C2H4/c1-14-10-16(4-3-9-23)11-18(32-2)19(14)27-22-28-20(21(31)30(13-25)29-22)26-17-7-5-15(12-24)6-8-17;1-2/h5-8,10-11H,3-4,13,25H2,1-2H3,(H2,26,27,28,29);1-2H2
InChIKeyQJZJELTZVTVVET-UHFFFAOYSA-N
MW458.53 g/mol
LogP3.49
Rot. Bonds8

About 4-[[1-(aminomethyl)-3-[4-(2-cyanoethyl)-2-methoxy-6-methylanilino]-6-oxo-1,2,4-triazin-5-yl]amino]benzonitrile;ethene

4-[[1-(aminomethyl)-3-[4-(2-cyanoethyl)-2-methoxy-6-methylanilino]-6-oxo-1,2,4-triazin-5-yl]amino]benzonitrile;ethene (PubChem CID 143179984) has the molecular formula C24H26N8O2 and a molecular weight of 458.53 g/mol. Its IUPAC name is 4-[[1-(aminomethyl)-3-[4-(2-cyanoethyl)-2-methoxy-6-methylanilino]-6-oxo-1,2,4-triazin-5-yl]amino]benzonitrile;ethene.

Molecular Properties

Compound Name4-[[1-(aminomethyl)-3-[4-(2-cyanoethyl)-2-methoxy-6-methylanilino]-6-oxo-1,2,4-triazin-5-yl]amino]benzonitrile;ethene
PubChem CID143179984
Molecular FormulaC24H26N8O2
Molecular Weight458.53 g/mol
Exact Mass458.22
IUPAC Name4-[[1-(aminomethyl)-3-[4-(2-cyanoethyl)-2-methoxy-6-methylanilino]-6-oxo-1,2,4-triazin-5-yl]amino]benzonitrile;ethene
SMILESC=C.COc1cc(CCC#N)cc(C)c1Nc1nc(Nc2ccc(C#N)cc2)c(=O)n(CN)n1
InChIInChI=1S/C22H22N8O2.C2H4/c1-14-10-16(4-3-9-23)11-18(32-2)19(14)27-22-28-20(21(31)30(13-25)29-22)26-17-7-5-15(12-24)6-8-17;1-2/h5-8,10-11H,3-4,13,25H2,1-2H3,(H2,26,27,28,29);1-2H2
InChIKeyQJZJELTZVTVVET-UHFFFAOYSA-N
XLogP3.49
TPSA154.67 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.53
LogP ≤ 53.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

4-[[3-[4-(2-cyanoethenyl)-2,6-dimethylanilino]-1-ethyl-6-oxo-1,2,4-triazin-5-yl]amino]benzonitrile
CID 76560002
4-[[3-[2,6-dichloro-4-(2-cyanoethyl)anilino]-6-methyl-1,2,4-triazin-5-yl]amino]benzonitrile
CID 143179950
4-[2,4-diamino-5-[4-(2-cyanoethyl)-2,6-dimethylphenoxy]anilino]benzonitrile
CID 66561433
4-[[3-[2-bromo-6-chloro-4-(2-cyanoethyl)anilino]-6-chloro-1,2,4-triazin-5-yl]amino]benzonitrile
CID 10323241
4-[[4-(4-cyanoanilino)-5-fluoropyrimidin-2-yl]amino]-3,5-dimethylbenzonitrile
CID 75203725
3-[4-[(2,5-dimethylpyrimidin-4-yl)amino]phenyl]propanenitrile
CID 71030809
4-[[3-[4-[(E)-2-cyanoethenyl]-2,6-dimethylphenoxy]-1-ethyl-6-oxo-1,2,4-triazin-5-yl]amino]benzonitrile
CID 143179990
4-[[4-methylsulfanyl-6-(2,4,6-trimethylanilino)-1,3,5-triazin-2-yl]amino]benzonitrile
CID 505449
4-[[4-benzyl-6-(2-methylphenoxy)-3-oxopyrazin-2-yl]amino]benzonitrile
CID 11165714
[5-amino-4-(4-cyanoanilino)-2-[4-(2-cyanoethyl)-2,6-dimethylphenoxy]phenyl]methyl N-methylcarbamate
CID 127044390
4-[[3-[4-(2-cyanoethenyl)-2,6-dimethylphenoxy]-1-(2-hydroxyethyl)-6-oxo-1,2,4-triazin-5-yl]amino]benzonitrile
CID 76560000
4-[[6-[4-[(E)-2-cyanoethenyl]-2,6-dimethoxyanilino]-7-[(4-methoxyphenyl)methyl]purin-2-yl]amino]benzonitrile
CID 11467085

Frequently Asked Questions

What is the IUPAC name of 4-[[1-(aminomethyl)-3-[4-(2-cyanoethyl)-2-methoxy-6-methylanilino]-6-oxo-1,2,4-triazin-5-yl]amino]benzonitrile;ethene?
The IUPAC name of 4-[[1-(aminomethyl)-3-[4-(2-cyanoethyl)-2-methoxy-6-methylanilino]-6-oxo-1,2,4-triazin-5-yl]amino]benzonitrile;ethene (CID 143179984) is 4-[[1-(aminomethyl)-3-[4-(2-cyanoethyl)-2-methoxy-6-methylanilino]-6-oxo-1,2,4-triazin-5-yl]amino]benzonitrile;ethene.
What is the SMILES notation for 4-[[1-(aminomethyl)-3-[4-(2-cyanoethyl)-2-methoxy-6-methylanilino]-6-oxo-1,2,4-triazin-5-yl]amino]benzonitrile;ethene?
The canonical SMILES for 4-[[1-(aminomethyl)-3-[4-(2-cyanoethyl)-2-methoxy-6-methylanilino]-6-oxo-1,2,4-triazin-5-yl]amino]benzonitrile;ethene is C=C.COc1cc(CCC#N)cc(C)c1Nc1nc(Nc2ccc(C#N)cc2)c(=O)n(CN)n1.
What is the InChIKey of 4-[[1-(aminomethyl)-3-[4-(2-cyanoethyl)-2-methoxy-6-methylanilino]-6-oxo-1,2,4-triazin-5-yl]amino]benzonitrile;ethene?
The InChIKey is QJZJELTZVTVVET-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N8O2.C2H4/c1-14-10-16(4-3-9-23)11-18(32-2)19(14)27-22-28-20(21(31)30(13-25)29-22)26-17-7-5-15(12-24)6-8-17;1-2/h5-8,10-11H,3-4,13,25H2,1-2H3,(H2,26,27,28,29);1-2H2.
What are the key properties of 4-[[1-(aminomethyl)-3-[4-(2-cyanoethyl)-2-methoxy-6-methylanilino]-6-oxo-1,2,4-triazin-5-yl]amino]benzonitrile;ethene?
4-[[1-(aminomethyl)-3-[4-(2-cyanoethyl)-2-methoxy-6-methylanilino]-6-oxo-1,2,4-triazin-5-yl]amino]benzonitrile;ethene has a molecular weight of 458.53 g/mol, XLogP of 3.49, 8 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[1-(aminomethyl)-3-[4-(2-cyanoethyl)-2-methoxy-6-methylanilino]-6-oxo-1,2,4-triazin-5-yl]amino]benzonitrile;ethene is sourced from PubChem (CID 143179984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).