6-(4-butoxyphenyl)-1H-1,3,5-triazine-2,4-dione

C13H15N3O3 — CID 175078221

IUPAC6-(4-butoxyphenyl)-1H-1,3,5-triazine-2,4-dione
SMILESCCCCOc1ccc(-c2nc(=O)[nH]c(=O)[nH]2)cc1
InChIInChI=1S/C13H15N3O3/c1-2-3-8-19-10-6-4-9(5-7-10)11-14-12(17)16-13(18)15-11/h4-7H,2-3,8H2,1H3,(H2,14,15,16,17,18)
InChIKeyRDLQEGNNGOPZBI-UHFFFAOYSA-N
MW261.28 g/mol
LogP1.30
Rot. Bonds5

About 6-(4-butoxyphenyl)-1H-1,3,5-triazine-2,4-dione

6-(4-butoxyphenyl)-1H-1,3,5-triazine-2,4-dione (PubChem CID 175078221) has the molecular formula C13H15N3O3 and a molecular weight of 261.28 g/mol. Its IUPAC name is 6-(4-butoxyphenyl)-1H-1,3,5-triazine-2,4-dione.

Molecular Properties

Compound Name6-(4-butoxyphenyl)-1H-1,3,5-triazine-2,4-dione
PubChem CID175078221
Molecular FormulaC13H15N3O3
Molecular Weight261.28 g/mol
Exact Mass261.11
IUPAC Name6-(4-butoxyphenyl)-1H-1,3,5-triazine-2,4-dione
SMILESCCCCOc1ccc(-c2nc(=O)[nH]c(=O)[nH]2)cc1
InChIInChI=1S/C13H15N3O3/c1-2-3-8-19-10-6-4-9(5-7-10)11-14-12(17)16-13(18)15-11/h4-7H,2-3,8H2,1H3,(H2,14,15,16,17,18)
InChIKeyRDLQEGNNGOPZBI-UHFFFAOYSA-N
XLogP1.30
TPSA87.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.28
LogP ≤ 51.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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 6-(4-butoxyphenyl)-1H-1,3,5-triazine-2,4-dione?
The IUPAC name of 6-(4-butoxyphenyl)-1H-1,3,5-triazine-2,4-dione (CID 175078221) is 6-(4-butoxyphenyl)-1H-1,3,5-triazine-2,4-dione.
What is the SMILES notation for 6-(4-butoxyphenyl)-1H-1,3,5-triazine-2,4-dione?
The canonical SMILES for 6-(4-butoxyphenyl)-1H-1,3,5-triazine-2,4-dione is CCCCOc1ccc(-c2nc(=O)[nH]c(=O)[nH]2)cc1.
What is the InChIKey of 6-(4-butoxyphenyl)-1H-1,3,5-triazine-2,4-dione?
The InChIKey is RDLQEGNNGOPZBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3O3/c1-2-3-8-19-10-6-4-9(5-7-10)11-14-12(17)16-13(18)15-11/h4-7H,2-3,8H2,1H3,(H2,14,15,16,17,18).
What are the key properties of 6-(4-butoxyphenyl)-1H-1,3,5-triazine-2,4-dione?
6-(4-butoxyphenyl)-1H-1,3,5-triazine-2,4-dione has a molecular weight of 261.28 g/mol, XLogP of 1.30, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-butoxyphenyl)-1H-1,3,5-triazine-2,4-dione is sourced from PubChem (CID 175078221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).