1-[3-[4-amino-6-(4-methylanilino)-1,3,5-triazin-2-yl]phenyl]ethanone

C18H17N5O — CID 39736229

IUPAC1-[3-[4-amino-6-(4-methylanilino)-1,3,5-triazin-2-yl]phenyl]ethanone
SMILESCC(=O)c1cccc(-c2nc(N)nc(Nc3ccc(C)cc3)n2)c1
InChIInChI=1S/C18H17N5O/c1-11-6-8-15(9-7-11)20-18-22-16(21-17(19)23-18)14-5-3-4-13(10-14)12(2)24/h3-10H,1-2H3,(H3,19,20,21,22,23)
InChIKeyIYKSWIVBUDSGKM-UHFFFAOYSA-N
MW319.37 g/mol
LogP3.38
Rot. Bonds4

About 1-[3-[4-amino-6-(4-methylanilino)-1,3,5-triazin-2-yl]phenyl]ethanone

1-[3-[4-amino-6-(4-methylanilino)-1,3,5-triazin-2-yl]phenyl]ethanone (PubChem CID 39736229) has the molecular formula C18H17N5O and a molecular weight of 319.37 g/mol. Its IUPAC name is 1-[3-[4-amino-6-(4-methylanilino)-1,3,5-triazin-2-yl]phenyl]ethanone.

Molecular Properties

Compound Name1-[3-[4-amino-6-(4-methylanilino)-1,3,5-triazin-2-yl]phenyl]ethanone
PubChem CID39736229
Molecular FormulaC18H17N5O
Molecular Weight319.37 g/mol
Exact Mass319.14
IUPAC Name1-[3-[4-amino-6-(4-methylanilino)-1,3,5-triazin-2-yl]phenyl]ethanone
SMILESCC(=O)c1cccc(-c2nc(N)nc(Nc3ccc(C)cc3)n2)c1
InChIInChI=1S/C18H17N5O/c1-11-6-8-15(9-7-11)20-18-22-16(21-17(19)23-18)14-5-3-4-13(10-14)12(2)24/h3-10H,1-2H3,(H3,19,20,21,22,23)
InChIKeyIYKSWIVBUDSGKM-UHFFFAOYSA-N
XLogP3.38
TPSA93.79 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.37
LogP ≤ 53.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[4-amino-6-(4-methylanilino)-1,3,5-triazin-2-yl]phenyl]ethanone?
The IUPAC name of 1-[3-[4-amino-6-(4-methylanilino)-1,3,5-triazin-2-yl]phenyl]ethanone (CID 39736229) is 1-[3-[4-amino-6-(4-methylanilino)-1,3,5-triazin-2-yl]phenyl]ethanone.
What is the SMILES notation for 1-[3-[4-amino-6-(4-methylanilino)-1,3,5-triazin-2-yl]phenyl]ethanone?
The canonical SMILES for 1-[3-[4-amino-6-(4-methylanilino)-1,3,5-triazin-2-yl]phenyl]ethanone is CC(=O)c1cccc(-c2nc(N)nc(Nc3ccc(C)cc3)n2)c1.
What is the InChIKey of 1-[3-[4-amino-6-(4-methylanilino)-1,3,5-triazin-2-yl]phenyl]ethanone?
The InChIKey is IYKSWIVBUDSGKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N5O/c1-11-6-8-15(9-7-11)20-18-22-16(21-17(19)23-18)14-5-3-4-13(10-14)12(2)24/h3-10H,1-2H3,(H3,19,20,21,22,23).
What are the key properties of 1-[3-[4-amino-6-(4-methylanilino)-1,3,5-triazin-2-yl]phenyl]ethanone?
1-[3-[4-amino-6-(4-methylanilino)-1,3,5-triazin-2-yl]phenyl]ethanone has a molecular weight of 319.37 g/mol, XLogP of 3.38, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[4-amino-6-(4-methylanilino)-1,3,5-triazin-2-yl]phenyl]ethanone is sourced from PubChem (CID 39736229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).