4-[1-[(4-chloro-6-methoxy-1,3,5-triazin-2-yl)amino]ethyl]benzonitrile

C13H12ClN5O — CID 62858975

IUPAC4-[1-[(4-chloro-6-methoxy-1,3,5-triazin-2-yl)amino]ethyl]benzonitrile
SMILESCOc1nc(Cl)nc(NC(C)c2ccc(C#N)cc2)n1
InChIInChI=1S/C13H12ClN5O/c1-8(10-5-3-9(7-15)4-6-10)16-12-17-11(14)18-13(19-12)20-2/h3-6,8H,1-2H3,(H,16,17,18,19)
InChIKeyPSJVUPZWFQKASM-UHFFFAOYSA-N
MW289.73 g/mol
LogP2.58
Rot. Bonds4

About 4-[1-[(4-chloro-6-methoxy-1,3,5-triazin-2-yl)amino]ethyl]benzonitrile

4-[1-[(4-chloro-6-methoxy-1,3,5-triazin-2-yl)amino]ethyl]benzonitrile (PubChem CID 62858975) has the molecular formula C13H12ClN5O and a molecular weight of 289.73 g/mol. Its IUPAC name is 4-[1-[(4-chloro-6-methoxy-1,3,5-triazin-2-yl)amino]ethyl]benzonitrile.

Molecular Properties

Compound Name4-[1-[(4-chloro-6-methoxy-1,3,5-triazin-2-yl)amino]ethyl]benzonitrile
PubChem CID62858975
Molecular FormulaC13H12ClN5O
Molecular Weight289.73 g/mol
Exact Mass289.07
IUPAC Name4-[1-[(4-chloro-6-methoxy-1,3,5-triazin-2-yl)amino]ethyl]benzonitrile
SMILESCOc1nc(Cl)nc(NC(C)c2ccc(C#N)cc2)n1
InChIInChI=1S/C13H12ClN5O/c1-8(10-5-3-9(7-15)4-6-10)16-12-17-11(14)18-13(19-12)20-2/h3-6,8H,1-2H3,(H,16,17,18,19)
InChIKeyPSJVUPZWFQKASM-UHFFFAOYSA-N
XLogP2.58
TPSA83.72 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.73
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 4-[1-[(4-chloro-6-methoxy-1,3,5-triazin-2-yl)amino]ethyl]benzonitrile with MolForge

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Related Compounds

N-but-3-yn-2-yl-4-chloro-6-methoxy-1,3,5-triazin-2-amine
CID 114417966
4-chloro-N-[1-(3-fluorophenyl)ethyl]-6-methoxy-1,3,5-triazin-2-amine
CID 62857670
4-[1-[(5-bromo-4-methoxypyrimidin-2-yl)amino]ethyl]benzonitrile
CID 103745818
4-chloro-6-ethoxy-N-[1-(4-fluorophenyl)ethyl]-1,3,5-triazin-2-amine
CID 62858377
6-chloro-2-N,4-N-bis(1-phenylethyl)-1,3,5-triazine-2,4-diamine
CID 3767089
4-[1-(4-cyanoanilino)ethyl]benzonitrile
CID 43195294
4-[1-(3,5-dimethoxyanilino)ethyl]benzonitrile
CID 43192810
4-[1-(1H-pyrazol-4-ylamino)ethyl]benzonitrile
CID 43540037
4-chloro-6-methoxy-N-pentan-2-yl-1,3,5-triazin-2-amine
CID 62859139
2-chloro-6-[1-(4-chlorophenyl)ethylamino]pyridine-4-carbonitrile
CID 83074609
4-[1-[[(1S)-1-(4-chlorophenyl)ethyl]amino]ethyl]benzonitrile
CID 81353264
4-chloro-6-methoxy-N-(1-methoxy-3-methylbutan-2-yl)-1,3,5-triazin-2-amine
CID 65048061

Frequently Asked Questions

What is the IUPAC name of 4-[1-[(4-chloro-6-methoxy-1,3,5-triazin-2-yl)amino]ethyl]benzonitrile?
The IUPAC name of 4-[1-[(4-chloro-6-methoxy-1,3,5-triazin-2-yl)amino]ethyl]benzonitrile (CID 62858975) is 4-[1-[(4-chloro-6-methoxy-1,3,5-triazin-2-yl)amino]ethyl]benzonitrile.
What is the SMILES notation for 4-[1-[(4-chloro-6-methoxy-1,3,5-triazin-2-yl)amino]ethyl]benzonitrile?
The canonical SMILES for 4-[1-[(4-chloro-6-methoxy-1,3,5-triazin-2-yl)amino]ethyl]benzonitrile is COc1nc(Cl)nc(NC(C)c2ccc(C#N)cc2)n1.
What is the InChIKey of 4-[1-[(4-chloro-6-methoxy-1,3,5-triazin-2-yl)amino]ethyl]benzonitrile?
The InChIKey is PSJVUPZWFQKASM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12ClN5O/c1-8(10-5-3-9(7-15)4-6-10)16-12-17-11(14)18-13(19-12)20-2/h3-6,8H,1-2H3,(H,16,17,18,19).
What are the key properties of 4-[1-[(4-chloro-6-methoxy-1,3,5-triazin-2-yl)amino]ethyl]benzonitrile?
4-[1-[(4-chloro-6-methoxy-1,3,5-triazin-2-yl)amino]ethyl]benzonitrile has a molecular weight of 289.73 g/mol, XLogP of 2.58, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[(4-chloro-6-methoxy-1,3,5-triazin-2-yl)amino]ethyl]benzonitrile is sourced from PubChem (CID 62858975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).