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

C9H12N2O4 — CID 175833600

IUPAC5-(2,4-dioxo-1H-pyrimidin-5-yl)pentanoic acid
SMILESO=C(O)CCCCc1c[nH]c(=O)[nH]c1=O
InChIInChI=1S/C9H12N2O4/c12-7(13)4-2-1-3-6-5-10-9(15)11-8(6)14/h5H,1-4H2,(H,12,13)(H2,10,11,14,15)
InChIKeyKBJBJVSUXSEYID-UHFFFAOYSA-N
MW212.20 g/mol
LogP-0.14
Rot. Bonds5

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

5-(2,4-dioxo-1H-pyrimidin-5-yl)pentanoic acid (PubChem CID 175833600) has the molecular formula C9H12N2O4 and a molecular weight of 212.20 g/mol. Its IUPAC name is 5-(2,4-dioxo-1H-pyrimidin-5-yl)pentanoic acid.

Molecular Properties

Compound Name5-(2,4-dioxo-1H-pyrimidin-5-yl)pentanoic acid
PubChem CID175833600
Molecular FormulaC9H12N2O4
Molecular Weight212.20 g/mol
Exact Mass212.08
IUPAC Name5-(2,4-dioxo-1H-pyrimidin-5-yl)pentanoic acid
SMILESO=C(O)CCCCc1c[nH]c(=O)[nH]c1=O
InChIInChI=1S/C9H12N2O4/c12-7(13)4-2-1-3-6-5-10-9(15)11-8(6)14/h5H,1-4H2,(H,12,13)(H2,10,11,14,15)
InChIKeyKBJBJVSUXSEYID-UHFFFAOYSA-N
XLogP-0.14
TPSA103.02 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.20
LogP ≤ 5-0.14
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 5-(2,4-dioxo-1H-pyrimidin-5-yl)pentanoic acid?
The IUPAC name of 5-(2,4-dioxo-1H-pyrimidin-5-yl)pentanoic acid (CID 175833600) is 5-(2,4-dioxo-1H-pyrimidin-5-yl)pentanoic acid.
What is the SMILES notation for 5-(2,4-dioxo-1H-pyrimidin-5-yl)pentanoic acid?
The canonical SMILES for 5-(2,4-dioxo-1H-pyrimidin-5-yl)pentanoic acid is O=C(O)CCCCc1c[nH]c(=O)[nH]c1=O.
What is the InChIKey of 5-(2,4-dioxo-1H-pyrimidin-5-yl)pentanoic acid?
The InChIKey is KBJBJVSUXSEYID-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N2O4/c12-7(13)4-2-1-3-6-5-10-9(15)11-8(6)14/h5H,1-4H2,(H,12,13)(H2,10,11,14,15).
What are the key properties of 5-(2,4-dioxo-1H-pyrimidin-5-yl)pentanoic acid?
5-(2,4-dioxo-1H-pyrimidin-5-yl)pentanoic acid has a molecular weight of 212.20 g/mol, XLogP of -0.14, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2,4-dioxo-1H-pyrimidin-5-yl)pentanoic acid is sourced from PubChem (CID 175833600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).