6-(2,4-dioxopyrimidin-1-yl)hexyl benzoate

C17H20N2O4 — CID 11602125

IUPAC6-(2,4-dioxopyrimidin-1-yl)hexyl benzoate
SMILESO=C(OCCCCCCn1ccc(=O)[nH]c1=O)c1ccccc1
InChIInChI=1S/C17H20N2O4/c20-15-10-12-19(17(22)18-15)11-6-1-2-7-13-23-16(21)14-8-4-3-5-9-14/h3-5,8-10,12H,1-2,6-7,11,13H2,(H,18,20,22)
InChIKeyDJKYWKNZGNOXPC-UHFFFAOYSA-N
MW316.36 g/mol
LogP1.95
Rot. Bonds8

About 6-(2,4-dioxopyrimidin-1-yl)hexyl benzoate

6-(2,4-dioxopyrimidin-1-yl)hexyl benzoate (PubChem CID 11602125) has the molecular formula C17H20N2O4 and a molecular weight of 316.36 g/mol. Its IUPAC name is 6-(2,4-dioxopyrimidin-1-yl)hexyl benzoate.

Molecular Properties

Compound Name6-(2,4-dioxopyrimidin-1-yl)hexyl benzoate
PubChem CID11602125
Molecular FormulaC17H20N2O4
Molecular Weight316.36 g/mol
Exact Mass316.14
IUPAC Name6-(2,4-dioxopyrimidin-1-yl)hexyl benzoate
SMILESO=C(OCCCCCCn1ccc(=O)[nH]c1=O)c1ccccc1
InChIInChI=1S/C17H20N2O4/c20-15-10-12-19(17(22)18-15)11-6-1-2-7-13-23-16(21)14-8-4-3-5-9-14/h3-5,8-10,12H,1-2,6-7,11,13H2,(H,18,20,22)
InChIKeyDJKYWKNZGNOXPC-UHFFFAOYSA-N
XLogP1.95
TPSA81.16 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.36
LogP ≤ 51.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-(2,4-dioxopyrimidin-1-yl)hexyl benzoate?
The IUPAC name of 6-(2,4-dioxopyrimidin-1-yl)hexyl benzoate (CID 11602125) is 6-(2,4-dioxopyrimidin-1-yl)hexyl benzoate.
What is the SMILES notation for 6-(2,4-dioxopyrimidin-1-yl)hexyl benzoate?
The canonical SMILES for 6-(2,4-dioxopyrimidin-1-yl)hexyl benzoate is O=C(OCCCCCCn1ccc(=O)[nH]c1=O)c1ccccc1.
What is the InChIKey of 6-(2,4-dioxopyrimidin-1-yl)hexyl benzoate?
The InChIKey is DJKYWKNZGNOXPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N2O4/c20-15-10-12-19(17(22)18-15)11-6-1-2-7-13-23-16(21)14-8-4-3-5-9-14/h3-5,8-10,12H,1-2,6-7,11,13H2,(H,18,20,22).
What are the key properties of 6-(2,4-dioxopyrimidin-1-yl)hexyl benzoate?
6-(2,4-dioxopyrimidin-1-yl)hexyl benzoate has a molecular weight of 316.36 g/mol, XLogP of 1.95, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2,4-dioxopyrimidin-1-yl)hexyl benzoate is sourced from PubChem (CID 11602125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).