4-[(3,4-dimethylphenyl)methyl]-6-ethoxy-N-[(4-fluorophenyl)methyl]-1,3,5-triazin-2-amine

C21H23FN4O — CID 58039443

IUPAC4-[(3,4-dimethylphenyl)methyl]-6-ethoxy-N-[(4-fluorophenyl)methyl]-1,3,5-triazin-2-amine
SMILESCCOc1nc(Cc2ccc(C)c(C)c2)nc(NCc2ccc(F)cc2)n1
InChIInChI=1S/C21H23FN4O/c1-4-27-21-25-19(12-17-6-5-14(2)15(3)11-17)24-20(26-21)23-13-16-7-9-18(22)10-8-16/h5-11H,4,12-13H2,1-3H3,(H,23,24,25,26)
InChIKeyXZMLLVHQWFDLCQ-UHFFFAOYSA-N
MW366.44 g/mol
LogP4.23
Rot. Bonds7

About 4-[(3,4-dimethylphenyl)methyl]-6-ethoxy-N-[(4-fluorophenyl)methyl]-1,3,5-triazin-2-amine

4-[(3,4-dimethylphenyl)methyl]-6-ethoxy-N-[(4-fluorophenyl)methyl]-1,3,5-triazin-2-amine (PubChem CID 58039443) has the molecular formula C21H23FN4O and a molecular weight of 366.44 g/mol. Its IUPAC name is 4-[(3,4-dimethylphenyl)methyl]-6-ethoxy-N-[(4-fluorophenyl)methyl]-1,3,5-triazin-2-amine.

Molecular Properties

Compound Name4-[(3,4-dimethylphenyl)methyl]-6-ethoxy-N-[(4-fluorophenyl)methyl]-1,3,5-triazin-2-amine
PubChem CID58039443
Molecular FormulaC21H23FN4O
Molecular Weight366.44 g/mol
Exact Mass366.19
IUPAC Name4-[(3,4-dimethylphenyl)methyl]-6-ethoxy-N-[(4-fluorophenyl)methyl]-1,3,5-triazin-2-amine
SMILESCCOc1nc(Cc2ccc(C)c(C)c2)nc(NCc2ccc(F)cc2)n1
InChIInChI=1S/C21H23FN4O/c1-4-27-21-25-19(12-17-6-5-14(2)15(3)11-17)24-20(26-21)23-13-16-7-9-18(22)10-8-16/h5-11H,4,12-13H2,1-3H3,(H,23,24,25,26)
InChIKeyXZMLLVHQWFDLCQ-UHFFFAOYSA-N
XLogP4.23
TPSA59.93 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.44
LogP ≤ 54.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[(3,4-dimethylphenyl)methyl]-6-ethoxy-N-[(4-fluorophenyl)methyl]-1,3,5-triazin-2-amine?
The IUPAC name of 4-[(3,4-dimethylphenyl)methyl]-6-ethoxy-N-[(4-fluorophenyl)methyl]-1,3,5-triazin-2-amine (CID 58039443) is 4-[(3,4-dimethylphenyl)methyl]-6-ethoxy-N-[(4-fluorophenyl)methyl]-1,3,5-triazin-2-amine.
What is the SMILES notation for 4-[(3,4-dimethylphenyl)methyl]-6-ethoxy-N-[(4-fluorophenyl)methyl]-1,3,5-triazin-2-amine?
The canonical SMILES for 4-[(3,4-dimethylphenyl)methyl]-6-ethoxy-N-[(4-fluorophenyl)methyl]-1,3,5-triazin-2-amine is CCOc1nc(Cc2ccc(C)c(C)c2)nc(NCc2ccc(F)cc2)n1.
What is the InChIKey of 4-[(3,4-dimethylphenyl)methyl]-6-ethoxy-N-[(4-fluorophenyl)methyl]-1,3,5-triazin-2-amine?
The InChIKey is XZMLLVHQWFDLCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23FN4O/c1-4-27-21-25-19(12-17-6-5-14(2)15(3)11-17)24-20(26-21)23-13-16-7-9-18(22)10-8-16/h5-11H,4,12-13H2,1-3H3,(H,23,24,25,26).
What are the key properties of 4-[(3,4-dimethylphenyl)methyl]-6-ethoxy-N-[(4-fluorophenyl)methyl]-1,3,5-triazin-2-amine?
4-[(3,4-dimethylphenyl)methyl]-6-ethoxy-N-[(4-fluorophenyl)methyl]-1,3,5-triazin-2-amine has a molecular weight of 366.44 g/mol, XLogP of 4.23, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3,4-dimethylphenyl)methyl]-6-ethoxy-N-[(4-fluorophenyl)methyl]-1,3,5-triazin-2-amine is sourced from PubChem (CID 58039443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).