1-methyl-3-[3-(oxetan-3-ylmethoxy)-4-phenoxyphenyl]-1,3,5-triazinane-2,4,6-trione

C20H19N3O6 — CID 139434198

IUPAC1-methyl-3-[3-(oxetan-3-ylmethoxy)-4-phenoxyphenyl]-1,3,5-triazinane-2,4,6-trione
SMILESCn1c(=O)[nH]c(=O)n(-c2ccc(Oc3ccccc3)c(OCC3COC3)c2)c1=O
InChIInChI=1S/C20H19N3O6/c1-22-18(24)21-19(25)23(20(22)26)14-7-8-16(29-15-5-3-2-4-6-15)17(9-14)28-12-13-10-27-11-13/h2-9,13H,10-12H2,1H3,(H,21,24,25)
InChIKeyOYYBIFNYNYADIP-UHFFFAOYSA-N
MW397.39 g/mol
LogP1.04
Rot. Bonds6

About 1-methyl-3-[3-(oxetan-3-ylmethoxy)-4-phenoxyphenyl]-1,3,5-triazinane-2,4,6-trione

1-methyl-3-[3-(oxetan-3-ylmethoxy)-4-phenoxyphenyl]-1,3,5-triazinane-2,4,6-trione (PubChem CID 139434198) has the molecular formula C20H19N3O6 and a molecular weight of 397.39 g/mol. Its IUPAC name is 1-methyl-3-[3-(oxetan-3-ylmethoxy)-4-phenoxyphenyl]-1,3,5-triazinane-2,4,6-trione.

Molecular Properties

Compound Name1-methyl-3-[3-(oxetan-3-ylmethoxy)-4-phenoxyphenyl]-1,3,5-triazinane-2,4,6-trione
PubChem CID139434198
Molecular FormulaC20H19N3O6
Molecular Weight397.39 g/mol
Exact Mass397.13
IUPAC Name1-methyl-3-[3-(oxetan-3-ylmethoxy)-4-phenoxyphenyl]-1,3,5-triazinane-2,4,6-trione
SMILESCn1c(=O)[nH]c(=O)n(-c2ccc(Oc3ccccc3)c(OCC3COC3)c2)c1=O
InChIInChI=1S/C20H19N3O6/c1-22-18(24)21-19(25)23(20(22)26)14-7-8-16(29-15-5-3-2-4-6-15)17(9-14)28-12-13-10-27-11-13/h2-9,13H,10-12H2,1H3,(H,21,24,25)
InChIKeyOYYBIFNYNYADIP-UHFFFAOYSA-N
XLogP1.04
TPSA104.55 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.39
LogP ≤ 51.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-3-[3-(oxetan-3-ylmethoxy)-4-phenoxyphenyl]-1,3,5-triazinane-2,4,6-trione?
The IUPAC name of 1-methyl-3-[3-(oxetan-3-ylmethoxy)-4-phenoxyphenyl]-1,3,5-triazinane-2,4,6-trione (CID 139434198) is 1-methyl-3-[3-(oxetan-3-ylmethoxy)-4-phenoxyphenyl]-1,3,5-triazinane-2,4,6-trione.
What is the SMILES notation for 1-methyl-3-[3-(oxetan-3-ylmethoxy)-4-phenoxyphenyl]-1,3,5-triazinane-2,4,6-trione?
The canonical SMILES for 1-methyl-3-[3-(oxetan-3-ylmethoxy)-4-phenoxyphenyl]-1,3,5-triazinane-2,4,6-trione is Cn1c(=O)[nH]c(=O)n(-c2ccc(Oc3ccccc3)c(OCC3COC3)c2)c1=O.
What is the InChIKey of 1-methyl-3-[3-(oxetan-3-ylmethoxy)-4-phenoxyphenyl]-1,3,5-triazinane-2,4,6-trione?
The InChIKey is OYYBIFNYNYADIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N3O6/c1-22-18(24)21-19(25)23(20(22)26)14-7-8-16(29-15-5-3-2-4-6-15)17(9-14)28-12-13-10-27-11-13/h2-9,13H,10-12H2,1H3,(H,21,24,25).
What are the key properties of 1-methyl-3-[3-(oxetan-3-ylmethoxy)-4-phenoxyphenyl]-1,3,5-triazinane-2,4,6-trione?
1-methyl-3-[3-(oxetan-3-ylmethoxy)-4-phenoxyphenyl]-1,3,5-triazinane-2,4,6-trione has a molecular weight of 397.39 g/mol, XLogP of 1.04, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-3-[3-(oxetan-3-ylmethoxy)-4-phenoxyphenyl]-1,3,5-triazinane-2,4,6-trione is sourced from PubChem (CID 139434198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).