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

C20H18N6O2 — CID 505442

IUPAC4-[[4-[(5-acetyl-2-methoxyphenyl)methyl]-6-amino-1,3,5-triazin-2-yl]amino]benzonitrile
SMILESCOc1ccc(C(C)=O)cc1Cc1nc(N)nc(Nc2ccc(C#N)cc2)n1
InChIInChI=1S/C20H18N6O2/c1-12(27)14-5-8-17(28-2)15(9-14)10-18-24-19(22)26-20(25-18)23-16-6-3-13(11-21)4-7-16/h3-9H,10H2,1-2H3,(H3,22,23,24,25,26)
InChIKeyQZPBCAYTGXYGCU-UHFFFAOYSA-N
MW374.40 g/mol
LogP2.87
Rot. Bonds6

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

4-[[4-[(5-acetyl-2-methoxyphenyl)methyl]-6-amino-1,3,5-triazin-2-yl]amino]benzonitrile (PubChem CID 505442) has the molecular formula C20H18N6O2 and a molecular weight of 374.40 g/mol. Its IUPAC name is 4-[[4-[(5-acetyl-2-methoxyphenyl)methyl]-6-amino-1,3,5-triazin-2-yl]amino]benzonitrile.

Molecular Properties

Compound Name4-[[4-[(5-acetyl-2-methoxyphenyl)methyl]-6-amino-1,3,5-triazin-2-yl]amino]benzonitrile
PubChem CID505442
Molecular FormulaC20H18N6O2
Molecular Weight374.40 g/mol
Exact Mass374.15
IUPAC Name4-[[4-[(5-acetyl-2-methoxyphenyl)methyl]-6-amino-1,3,5-triazin-2-yl]amino]benzonitrile
SMILESCOc1ccc(C(C)=O)cc1Cc1nc(N)nc(Nc2ccc(C#N)cc2)n1
InChIInChI=1S/C20H18N6O2/c1-12(27)14-5-8-17(28-2)15(9-14)10-18-24-19(22)26-20(25-18)23-16-6-3-13(11-21)4-7-16/h3-9H,10H2,1-2H3,(H3,22,23,24,25,26)
InChIKeyQZPBCAYTGXYGCU-UHFFFAOYSA-N
XLogP2.87
TPSA126.81 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.40
LogP ≤ 52.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-[[4-[(5-acetyl-2-methoxyphenyl)methyl]-6-amino-1,3,5-triazin-2-yl]amino]benzonitrile?
The IUPAC name of 4-[[4-[(5-acetyl-2-methoxyphenyl)methyl]-6-amino-1,3,5-triazin-2-yl]amino]benzonitrile (CID 505442) is 4-[[4-[(5-acetyl-2-methoxyphenyl)methyl]-6-amino-1,3,5-triazin-2-yl]amino]benzonitrile.
What is the SMILES notation for 4-[[4-[(5-acetyl-2-methoxyphenyl)methyl]-6-amino-1,3,5-triazin-2-yl]amino]benzonitrile?
The canonical SMILES for 4-[[4-[(5-acetyl-2-methoxyphenyl)methyl]-6-amino-1,3,5-triazin-2-yl]amino]benzonitrile is COc1ccc(C(C)=O)cc1Cc1nc(N)nc(Nc2ccc(C#N)cc2)n1.
What is the InChIKey of 4-[[4-[(5-acetyl-2-methoxyphenyl)methyl]-6-amino-1,3,5-triazin-2-yl]amino]benzonitrile?
The InChIKey is QZPBCAYTGXYGCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N6O2/c1-12(27)14-5-8-17(28-2)15(9-14)10-18-24-19(22)26-20(25-18)23-16-6-3-13(11-21)4-7-16/h3-9H,10H2,1-2H3,(H3,22,23,24,25,26).
What are the key properties of 4-[[4-[(5-acetyl-2-methoxyphenyl)methyl]-6-amino-1,3,5-triazin-2-yl]amino]benzonitrile?
4-[[4-[(5-acetyl-2-methoxyphenyl)methyl]-6-amino-1,3,5-triazin-2-yl]amino]benzonitrile has a molecular weight of 374.40 g/mol, XLogP of 2.87, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[(5-acetyl-2-methoxyphenyl)methyl]-6-amino-1,3,5-triazin-2-yl]amino]benzonitrile is sourced from PubChem (CID 505442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).