4-[[4-[(2,6-dichlorophenyl)methyl]-6-[(2-oxooxolan-3-yl)amino]-1,3,5-triazin-2-yl]amino]benzonitrile

C21H16Cl2N6O2 — CID 505423

IUPAC4-[[4-[(2,6-dichlorophenyl)methyl]-6-[(2-oxooxolan-3-yl)amino]-1,3,5-triazin-2-yl]amino]benzonitrile
SMILESN#Cc1ccc(Nc2nc(Cc3c(Cl)cccc3Cl)nc(NC3CCOC3=O)n2)cc1
InChIInChI=1S/C21H16Cl2N6O2/c22-15-2-1-3-16(23)14(15)10-18-27-20(25-13-6-4-12(11-24)5-7-13)29-21(28-18)26-17-8-9-31-19(17)30/h1-7,17H,8-10H2,(H2,25,26,27,28,29)
InChIKeyFBXDVXLIQYOYOB-UHFFFAOYSA-N
MW455.31 g/mol
LogP4.11
Rot. Bonds6

About 4-[[4-[(2,6-dichlorophenyl)methyl]-6-[(2-oxooxolan-3-yl)amino]-1,3,5-triazin-2-yl]amino]benzonitrile

4-[[4-[(2,6-dichlorophenyl)methyl]-6-[(2-oxooxolan-3-yl)amino]-1,3,5-triazin-2-yl]amino]benzonitrile (PubChem CID 505423) has the molecular formula C21H16Cl2N6O2 and a molecular weight of 455.31 g/mol. Its IUPAC name is 4-[[4-[(2,6-dichlorophenyl)methyl]-6-[(2-oxooxolan-3-yl)amino]-1,3,5-triazin-2-yl]amino]benzonitrile.

Molecular Properties

Compound Name4-[[4-[(2,6-dichlorophenyl)methyl]-6-[(2-oxooxolan-3-yl)amino]-1,3,5-triazin-2-yl]amino]benzonitrile
PubChem CID505423
Molecular FormulaC21H16Cl2N6O2
Molecular Weight455.31 g/mol
Exact Mass454.07
IUPAC Name4-[[4-[(2,6-dichlorophenyl)methyl]-6-[(2-oxooxolan-3-yl)amino]-1,3,5-triazin-2-yl]amino]benzonitrile
SMILESN#Cc1ccc(Nc2nc(Cc3c(Cl)cccc3Cl)nc(NC3CCOC3=O)n2)cc1
InChIInChI=1S/C21H16Cl2N6O2/c22-15-2-1-3-16(23)14(15)10-18-27-20(25-13-6-4-12(11-24)5-7-13)29-21(28-18)26-17-8-9-31-19(17)30/h1-7,17H,8-10H2,(H2,25,26,27,28,29)
InChIKeyFBXDVXLIQYOYOB-UHFFFAOYSA-N
XLogP4.11
TPSA112.82 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.31
LogP ≤ 54.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 4-[[4-[(2,6-dichlorophenyl)methyl]-6-[(2-oxooxolan-3-yl)amino]-1,3,5-triazin-2-yl]amino]benzonitrile with MolForge

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Related Compounds

4-[[4-chloro-6-[(2-chlorophenyl)methyl]-1,3,5-triazin-2-yl]amino]benzonitrile
CID 22281690
3-[(2,6-dichlorophenyl)methylamino]oxolan-2-one
CID 43824125
6-[(2-oxooxolan-3-yl)amino]pyridine-3-carbonitrile
CID 43822801
4-[[5-[(2,6-dichlorophenyl)methyl]-1,3-oxazol-2-yl]amino]benzonitrile
CID 25023392
4-cyano-N-(2-oxooxolan-3-yl)benzenesulfonamide
CID 43822806
2-(4-cyanophenyl)-N-[(3S)-2-oxooxolan-3-yl]acetamide
CID 25014867
CID 87928146
CID 87928146
4-[[6-[(2,6-dichlorophenyl)methyl]-4-(hydroxyamino)-1,4-dihydro-1,3,5-triazin-2-yl]amino]benzonitrile
CID 71595759
4-[[4-(2,3-dichloroanilino)-6-methylpyrimidin-2-yl]amino]benzonitrile
CID 112932246
4-(3-chloroanilino)-N-[(3S)-2-oxooxolan-3-yl]benzenesulfonamide
CID 129065761
4-[(6-chloro-2-cyclopropylpyrimidin-4-yl)amino]benzonitrile
CID 80949261
4-[(4-amino-6-chloro-1,3,5-triazin-2-yl)amino]benzonitrile
CID 80760660

Frequently Asked Questions

What is the IUPAC name of 4-[[4-[(2,6-dichlorophenyl)methyl]-6-[(2-oxooxolan-3-yl)amino]-1,3,5-triazin-2-yl]amino]benzonitrile?
The IUPAC name of 4-[[4-[(2,6-dichlorophenyl)methyl]-6-[(2-oxooxolan-3-yl)amino]-1,3,5-triazin-2-yl]amino]benzonitrile (CID 505423) is 4-[[4-[(2,6-dichlorophenyl)methyl]-6-[(2-oxooxolan-3-yl)amino]-1,3,5-triazin-2-yl]amino]benzonitrile.
What is the SMILES notation for 4-[[4-[(2,6-dichlorophenyl)methyl]-6-[(2-oxooxolan-3-yl)amino]-1,3,5-triazin-2-yl]amino]benzonitrile?
The canonical SMILES for 4-[[4-[(2,6-dichlorophenyl)methyl]-6-[(2-oxooxolan-3-yl)amino]-1,3,5-triazin-2-yl]amino]benzonitrile is N#Cc1ccc(Nc2nc(Cc3c(Cl)cccc3Cl)nc(NC3CCOC3=O)n2)cc1.
What is the InChIKey of 4-[[4-[(2,6-dichlorophenyl)methyl]-6-[(2-oxooxolan-3-yl)amino]-1,3,5-triazin-2-yl]amino]benzonitrile?
The InChIKey is FBXDVXLIQYOYOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16Cl2N6O2/c22-15-2-1-3-16(23)14(15)10-18-27-20(25-13-6-4-12(11-24)5-7-13)29-21(28-18)26-17-8-9-31-19(17)30/h1-7,17H,8-10H2,(H2,25,26,27,28,29).
What are the key properties of 4-[[4-[(2,6-dichlorophenyl)methyl]-6-[(2-oxooxolan-3-yl)amino]-1,3,5-triazin-2-yl]amino]benzonitrile?
4-[[4-[(2,6-dichlorophenyl)methyl]-6-[(2-oxooxolan-3-yl)amino]-1,3,5-triazin-2-yl]amino]benzonitrile has a molecular weight of 455.31 g/mol, XLogP of 4.11, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[(2,6-dichlorophenyl)methyl]-6-[(2-oxooxolan-3-yl)amino]-1,3,5-triazin-2-yl]amino]benzonitrile is sourced from PubChem (CID 505423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).