2-[4-methyl-3-[(5-methyl-4,6-dioxo-1H-1,3,5-triazin-2-yl)amino]phenoxy]ethyl acetate

C15H18N4O5 — CID 139421285

IUPAC2-[4-methyl-3-[(5-methyl-4,6-dioxo-1H-1,3,5-triazin-2-yl)amino]phenoxy]ethyl acetate
SMILESCC(=O)OCCOc1ccc(C)c(Nc2nc(=O)n(C)c(=O)[nH]2)c1
InChIInChI=1S/C15H18N4O5/c1-9-4-5-11(24-7-6-23-10(2)20)8-12(9)16-13-17-14(21)19(3)15(22)18-13/h4-5,8H,6-7H2,1-3H3,(H2,16,17,18,21,22)
InChIKeyPKYDMHVIFLTMBF-UHFFFAOYSA-N
MW334.33 g/mol
LogP0.46
Rot. Bonds6

About 2-[4-methyl-3-[(5-methyl-4,6-dioxo-1H-1,3,5-triazin-2-yl)amino]phenoxy]ethyl acetate

2-[4-methyl-3-[(5-methyl-4,6-dioxo-1H-1,3,5-triazin-2-yl)amino]phenoxy]ethyl acetate (PubChem CID 139421285) has the molecular formula C15H18N4O5 and a molecular weight of 334.33 g/mol. Its IUPAC name is 2-[4-methyl-3-[(5-methyl-4,6-dioxo-1H-1,3,5-triazin-2-yl)amino]phenoxy]ethyl acetate.

Molecular Properties

Compound Name2-[4-methyl-3-[(5-methyl-4,6-dioxo-1H-1,3,5-triazin-2-yl)amino]phenoxy]ethyl acetate
PubChem CID139421285
Molecular FormulaC15H18N4O5
Molecular Weight334.33 g/mol
Exact Mass334.13
IUPAC Name2-[4-methyl-3-[(5-methyl-4,6-dioxo-1H-1,3,5-triazin-2-yl)amino]phenoxy]ethyl acetate
SMILESCC(=O)OCCOc1ccc(C)c(Nc2nc(=O)n(C)c(=O)[nH]2)c1
InChIInChI=1S/C15H18N4O5/c1-9-4-5-11(24-7-6-23-10(2)20)8-12(9)16-13-17-14(21)19(3)15(22)18-13/h4-5,8H,6-7H2,1-3H3,(H2,16,17,18,21,22)
InChIKeyPKYDMHVIFLTMBF-UHFFFAOYSA-N
XLogP0.46
TPSA115.31 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.33
LogP ≤ 50.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[4-methyl-3-[(5-methyl-4,6-dioxo-1H-1,3,5-triazin-2-yl)amino]phenoxy]ethyl acetate?
The IUPAC name of 2-[4-methyl-3-[(5-methyl-4,6-dioxo-1H-1,3,5-triazin-2-yl)amino]phenoxy]ethyl acetate (CID 139421285) is 2-[4-methyl-3-[(5-methyl-4,6-dioxo-1H-1,3,5-triazin-2-yl)amino]phenoxy]ethyl acetate.
What is the SMILES notation for 2-[4-methyl-3-[(5-methyl-4,6-dioxo-1H-1,3,5-triazin-2-yl)amino]phenoxy]ethyl acetate?
The canonical SMILES for 2-[4-methyl-3-[(5-methyl-4,6-dioxo-1H-1,3,5-triazin-2-yl)amino]phenoxy]ethyl acetate is CC(=O)OCCOc1ccc(C)c(Nc2nc(=O)n(C)c(=O)[nH]2)c1.
What is the InChIKey of 2-[4-methyl-3-[(5-methyl-4,6-dioxo-1H-1,3,5-triazin-2-yl)amino]phenoxy]ethyl acetate?
The InChIKey is PKYDMHVIFLTMBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N4O5/c1-9-4-5-11(24-7-6-23-10(2)20)8-12(9)16-13-17-14(21)19(3)15(22)18-13/h4-5,8H,6-7H2,1-3H3,(H2,16,17,18,21,22).
What are the key properties of 2-[4-methyl-3-[(5-methyl-4,6-dioxo-1H-1,3,5-triazin-2-yl)amino]phenoxy]ethyl acetate?
2-[4-methyl-3-[(5-methyl-4,6-dioxo-1H-1,3,5-triazin-2-yl)amino]phenoxy]ethyl acetate has a molecular weight of 334.33 g/mol, XLogP of 0.46, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-methyl-3-[(5-methyl-4,6-dioxo-1H-1,3,5-triazin-2-yl)amino]phenoxy]ethyl acetate is sourced from PubChem (CID 139421285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).