7-(2,4-dioxo-1H-pyrimidin-5-yl)heptanoic acid

C11H16N2O4 — CID 175833625

IUPAC7-(2,4-dioxo-1H-pyrimidin-5-yl)heptanoic acid
SMILESO=C(O)CCCCCCc1c[nH]c(=O)[nH]c1=O
InChIInChI=1S/C11H16N2O4/c14-9(15)6-4-2-1-3-5-8-7-12-11(17)13-10(8)16/h7H,1-6H2,(H,14,15)(H2,12,13,16,17)
InChIKeyMBNWCYXABUTIRK-UHFFFAOYSA-N
MW240.26 g/mol
LogP0.64
Rot. Bonds7

About 7-(2,4-dioxo-1H-pyrimidin-5-yl)heptanoic acid

7-(2,4-dioxo-1H-pyrimidin-5-yl)heptanoic acid (PubChem CID 175833625) has the molecular formula C11H16N2O4 and a molecular weight of 240.26 g/mol. Its IUPAC name is 7-(2,4-dioxo-1H-pyrimidin-5-yl)heptanoic acid.

Molecular Properties

Compound Name7-(2,4-dioxo-1H-pyrimidin-5-yl)heptanoic acid
PubChem CID175833625
Molecular FormulaC11H16N2O4
Molecular Weight240.26 g/mol
Exact Mass240.11
IUPAC Name7-(2,4-dioxo-1H-pyrimidin-5-yl)heptanoic acid
SMILESO=C(O)CCCCCCc1c[nH]c(=O)[nH]c1=O
InChIInChI=1S/C11H16N2O4/c14-9(15)6-4-2-1-3-5-8-7-12-11(17)13-10(8)16/h7H,1-6H2,(H,14,15)(H2,12,13,16,17)
InChIKeyMBNWCYXABUTIRK-UHFFFAOYSA-N
XLogP0.64
TPSA103.02 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.26
LogP ≤ 50.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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 7-(2,4-dioxo-1H-pyrimidin-5-yl)heptanoic acid?
The IUPAC name of 7-(2,4-dioxo-1H-pyrimidin-5-yl)heptanoic acid (CID 175833625) is 7-(2,4-dioxo-1H-pyrimidin-5-yl)heptanoic acid.
What is the SMILES notation for 7-(2,4-dioxo-1H-pyrimidin-5-yl)heptanoic acid?
The canonical SMILES for 7-(2,4-dioxo-1H-pyrimidin-5-yl)heptanoic acid is O=C(O)CCCCCCc1c[nH]c(=O)[nH]c1=O.
What is the InChIKey of 7-(2,4-dioxo-1H-pyrimidin-5-yl)heptanoic acid?
The InChIKey is MBNWCYXABUTIRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N2O4/c14-9(15)6-4-2-1-3-5-8-7-12-11(17)13-10(8)16/h7H,1-6H2,(H,14,15)(H2,12,13,16,17).
What are the key properties of 7-(2,4-dioxo-1H-pyrimidin-5-yl)heptanoic acid?
7-(2,4-dioxo-1H-pyrimidin-5-yl)heptanoic acid has a molecular weight of 240.26 g/mol, XLogP of 0.64, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(2,4-dioxo-1H-pyrimidin-5-yl)heptanoic acid is sourced from PubChem (CID 175833625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).