3-[[4-(3,4-dimethoxyanilino)-1,3,5-triazin-2-yl]amino]propanenitrile

C14H16N6O2 — CID 23535836

IUPAC3-[[4-(3,4-dimethoxyanilino)-1,3,5-triazin-2-yl]amino]propanenitrile
SMILESCOc1ccc(Nc2ncnc(NCCC#N)n2)cc1OC
InChIInChI=1S/C14H16N6O2/c1-21-11-5-4-10(8-12(11)22-2)19-14-18-9-17-13(20-14)16-7-3-6-15/h4-5,8-9H,3,7H2,1-2H3,(H2,16,17,18,19,20)
InChIKeyBCIRJGCSUIKGBH-UHFFFAOYSA-N
MW300.32 g/mol
LogP1.96
Rot. Bonds7

About 3-[[4-(3,4-dimethoxyanilino)-1,3,5-triazin-2-yl]amino]propanenitrile

3-[[4-(3,4-dimethoxyanilino)-1,3,5-triazin-2-yl]amino]propanenitrile (PubChem CID 23535836) has the molecular formula C14H16N6O2 and a molecular weight of 300.32 g/mol. Its IUPAC name is 3-[[4-(3,4-dimethoxyanilino)-1,3,5-triazin-2-yl]amino]propanenitrile.

Molecular Properties

Compound Name3-[[4-(3,4-dimethoxyanilino)-1,3,5-triazin-2-yl]amino]propanenitrile
PubChem CID23535836
Molecular FormulaC14H16N6O2
Molecular Weight300.32 g/mol
Exact Mass300.13
IUPAC Name3-[[4-(3,4-dimethoxyanilino)-1,3,5-triazin-2-yl]amino]propanenitrile
SMILESCOc1ccc(Nc2ncnc(NCCC#N)n2)cc1OC
InChIInChI=1S/C14H16N6O2/c1-21-11-5-4-10(8-12(11)22-2)19-14-18-9-17-13(20-14)16-7-3-6-15/h4-5,8-9H,3,7H2,1-2H3,(H2,16,17,18,19,20)
InChIKeyBCIRJGCSUIKGBH-UHFFFAOYSA-N
XLogP1.96
TPSA104.98 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.32
LogP ≤ 51.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

2-N-(3,4-dimethoxyphenyl)-4-N-(3-ethoxyphenyl)-1,3,5-triazine-2,4-diamine
CID 23536406
2-methyl-5-[[4-(3,4,5-trimethoxyanilino)-1,3,5-triazin-2-yl]amino]phenol
CID 23535780
3-[[5-(3-bromo-4-methoxyphenyl)pyrimidin-2-yl]amino]propanenitrile
CID 116975700
4-N-(3,4-dimethoxyphenyl)-2-N-[5-(furan-2-yl)-1H-pyrazol-3-yl]-1,3,5-triazine-2,4-diamine
CID 23536414
4-N-(3,4-dimethoxyphenyl)-2-N-methyl-2-N-(1-phenylethyl)-1,3,5-triazine-2,4-diamine
CID 23536418
2-N,4-N,6-N-tris[3-(2-ethoxyethoxy)-4-methoxyphenyl]-1,3,5-triazine-2,4,6-triamine
CID 23527673
methyl 4-[[4-(3,4-dimethoxyanilino)-1,3,5-triazin-2-yl]-methylamino]benzoate
CID 23536188
4-N-(3,4-dimethoxyphenyl)-6-N-(3-methylbutyl)pyrimidine-4,6-diamine
CID 112864034
4-amino-2-(3,4-dimethoxyanilino)-6-methylpyrimidine-5-carbonitrile
CID 82070728
4-N-[1-(phosphanylmethyl)indol-5-yl]-2-N-(3,4,5-trimethoxyphenyl)-1,3,5-triazine-2,4-diamine
CID 142056646
2-(3,4-dimethoxyanilino)-4-(1,3-thiazol-2-yl)pyrimidine-5-carbonitrile
CID 18517032
2-(3,4-dimethoxyanilino)benzene-1,3-dicarbonitrile
CID 133498340

Frequently Asked Questions

What is the IUPAC name of 3-[[4-(3,4-dimethoxyanilino)-1,3,5-triazin-2-yl]amino]propanenitrile?
The IUPAC name of 3-[[4-(3,4-dimethoxyanilino)-1,3,5-triazin-2-yl]amino]propanenitrile (CID 23535836) is 3-[[4-(3,4-dimethoxyanilino)-1,3,5-triazin-2-yl]amino]propanenitrile.
What is the SMILES notation for 3-[[4-(3,4-dimethoxyanilino)-1,3,5-triazin-2-yl]amino]propanenitrile?
The canonical SMILES for 3-[[4-(3,4-dimethoxyanilino)-1,3,5-triazin-2-yl]amino]propanenitrile is COc1ccc(Nc2ncnc(NCCC#N)n2)cc1OC.
What is the InChIKey of 3-[[4-(3,4-dimethoxyanilino)-1,3,5-triazin-2-yl]amino]propanenitrile?
The InChIKey is BCIRJGCSUIKGBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N6O2/c1-21-11-5-4-10(8-12(11)22-2)19-14-18-9-17-13(20-14)16-7-3-6-15/h4-5,8-9H,3,7H2,1-2H3,(H2,16,17,18,19,20).
What are the key properties of 3-[[4-(3,4-dimethoxyanilino)-1,3,5-triazin-2-yl]amino]propanenitrile?
3-[[4-(3,4-dimethoxyanilino)-1,3,5-triazin-2-yl]amino]propanenitrile has a molecular weight of 300.32 g/mol, XLogP of 1.96, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(3,4-dimethoxyanilino)-1,3,5-triazin-2-yl]amino]propanenitrile is sourced from PubChem (CID 23535836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).