2-[[4-(4-chloroanilino)-6-(diethylamino)-1,3,5-triazin-2-yl]oxy]acetonitrile

C15H17ClN6O — CID 647226

IUPAC2-[[4-(4-chloroanilino)-6-(diethylamino)-1,3,5-triazin-2-yl]oxy]acetonitrile
SMILESCCN(CC)c1nc(Nc2ccc(Cl)cc2)nc(OCC#N)n1
InChIInChI=1S/C15H17ClN6O/c1-3-22(4-2)14-19-13(20-15(21-14)23-10-9-17)18-12-7-5-11(16)6-8-12/h5-8H,3-4,10H2,1-2H3,(H,18,19,20,21)
InChIKeyVOAUQLPXJRAWTL-UHFFFAOYSA-N
MW332.80 g/mol
LogP3.02
Rot. Bonds7

About 2-[[4-(4-chloroanilino)-6-(diethylamino)-1,3,5-triazin-2-yl]oxy]acetonitrile

2-[[4-(4-chloroanilino)-6-(diethylamino)-1,3,5-triazin-2-yl]oxy]acetonitrile (PubChem CID 647226) has the molecular formula C15H17ClN6O and a molecular weight of 332.80 g/mol. Its IUPAC name is 2-[[4-(4-chloroanilino)-6-(diethylamino)-1,3,5-triazin-2-yl]oxy]acetonitrile.

Molecular Properties

Compound Name2-[[4-(4-chloroanilino)-6-(diethylamino)-1,3,5-triazin-2-yl]oxy]acetonitrile
PubChem CID647226
Molecular FormulaC15H17ClN6O
Molecular Weight332.80 g/mol
Exact Mass332.12
IUPAC Name2-[[4-(4-chloroanilino)-6-(diethylamino)-1,3,5-triazin-2-yl]oxy]acetonitrile
SMILESCCN(CC)c1nc(Nc2ccc(Cl)cc2)nc(OCC#N)n1
InChIInChI=1S/C15H17ClN6O/c1-3-22(4-2)14-19-13(20-15(21-14)23-10-9-17)18-12-7-5-11(16)6-8-12/h5-8H,3-4,10H2,1-2H3,(H,18,19,20,21)
InChIKeyVOAUQLPXJRAWTL-UHFFFAOYSA-N
XLogP3.02
TPSA86.96 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.80
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-(4-chloroanilino)-6-(diethylamino)-1,3,5-triazin-2-yl]oxy]acetonitrile?
The IUPAC name of 2-[[4-(4-chloroanilino)-6-(diethylamino)-1,3,5-triazin-2-yl]oxy]acetonitrile (CID 647226) is 2-[[4-(4-chloroanilino)-6-(diethylamino)-1,3,5-triazin-2-yl]oxy]acetonitrile.
What is the SMILES notation for 2-[[4-(4-chloroanilino)-6-(diethylamino)-1,3,5-triazin-2-yl]oxy]acetonitrile?
The canonical SMILES for 2-[[4-(4-chloroanilino)-6-(diethylamino)-1,3,5-triazin-2-yl]oxy]acetonitrile is CCN(CC)c1nc(Nc2ccc(Cl)cc2)nc(OCC#N)n1.
What is the InChIKey of 2-[[4-(4-chloroanilino)-6-(diethylamino)-1,3,5-triazin-2-yl]oxy]acetonitrile?
The InChIKey is VOAUQLPXJRAWTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17ClN6O/c1-3-22(4-2)14-19-13(20-15(21-14)23-10-9-17)18-12-7-5-11(16)6-8-12/h5-8H,3-4,10H2,1-2H3,(H,18,19,20,21).
What are the key properties of 2-[[4-(4-chloroanilino)-6-(diethylamino)-1,3,5-triazin-2-yl]oxy]acetonitrile?
2-[[4-(4-chloroanilino)-6-(diethylamino)-1,3,5-triazin-2-yl]oxy]acetonitrile has a molecular weight of 332.80 g/mol, XLogP of 3.02, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(4-chloroanilino)-6-(diethylamino)-1,3,5-triazin-2-yl]oxy]acetonitrile is sourced from PubChem (CID 647226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).