(5-amino-2,4-dioxopyrimidin-1-yl) octanoate

C12H19N3O4 — CID 175319919

IUPAC(5-amino-2,4-dioxopyrimidin-1-yl) octanoate
SMILESCCCCCCCC(=O)On1cc(N)c(=O)[nH]c1=O
InChIInChI=1S/C12H19N3O4/c1-2-3-4-5-6-7-10(16)19-15-8-9(13)11(17)14-12(15)18/h8H,2-7,13H2,1H3,(H,14,17,18)
InChIKeyIROXLWIYOQIQJA-UHFFFAOYSA-N
MW269.30 g/mol
LogP0.43
Rot. Bonds7

About (5-amino-2,4-dioxopyrimidin-1-yl) octanoate

(5-amino-2,4-dioxopyrimidin-1-yl) octanoate (PubChem CID 175319919) has the molecular formula C12H19N3O4 and a molecular weight of 269.30 g/mol. Its IUPAC name is (5-amino-2,4-dioxopyrimidin-1-yl) octanoate.

Molecular Properties

Compound Name(5-amino-2,4-dioxopyrimidin-1-yl) octanoate
PubChem CID175319919
Molecular FormulaC12H19N3O4
Molecular Weight269.30 g/mol
Exact Mass269.14
IUPAC Name(5-amino-2,4-dioxopyrimidin-1-yl) octanoate
SMILESCCCCCCCC(=O)On1cc(N)c(=O)[nH]c1=O
InChIInChI=1S/C12H19N3O4/c1-2-3-4-5-6-7-10(16)19-15-8-9(13)11(17)14-12(15)18/h8H,2-7,13H2,1H3,(H,14,17,18)
InChIKeyIROXLWIYOQIQJA-UHFFFAOYSA-N
XLogP0.43
TPSA107.18 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.30
LogP ≤ 50.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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 (5-amino-2,4-dioxopyrimidin-1-yl) octanoate?
The IUPAC name of (5-amino-2,4-dioxopyrimidin-1-yl) octanoate (CID 175319919) is (5-amino-2,4-dioxopyrimidin-1-yl) octanoate.
What is the SMILES notation for (5-amino-2,4-dioxopyrimidin-1-yl) octanoate?
The canonical SMILES for (5-amino-2,4-dioxopyrimidin-1-yl) octanoate is CCCCCCCC(=O)On1cc(N)c(=O)[nH]c1=O.
What is the InChIKey of (5-amino-2,4-dioxopyrimidin-1-yl) octanoate?
The InChIKey is IROXLWIYOQIQJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N3O4/c1-2-3-4-5-6-7-10(16)19-15-8-9(13)11(17)14-12(15)18/h8H,2-7,13H2,1H3,(H,14,17,18).
What are the key properties of (5-amino-2,4-dioxopyrimidin-1-yl) octanoate?
(5-amino-2,4-dioxopyrimidin-1-yl) octanoate has a molecular weight of 269.30 g/mol, XLogP of 0.43, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5-amino-2,4-dioxopyrimidin-1-yl) octanoate is sourced from PubChem (CID 175319919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).