2,4-dioxo-5-pentyl-1H-pyrimidine-6-carboxylic acid

C10H14N2O4 — CID 70494523

IUPAC2,4-dioxo-5-pentyl-1H-pyrimidine-6-carboxylic acid
SMILESCCCCCc1c(C(=O)O)[nH]c(=O)[nH]c1=O
InChIInChI=1S/C10H14N2O4/c1-2-3-4-5-6-7(9(14)15)11-10(16)12-8(6)13/h2-5H2,1H3,(H,14,15)(H2,11,12,13,16)
InChIKeyYQYWQJNLZHQSGU-UHFFFAOYSA-N
MW226.23 g/mol
LogP0.49
Rot. Bonds5

About 2,4-dioxo-5-pentyl-1H-pyrimidine-6-carboxylic acid

2,4-dioxo-5-pentyl-1H-pyrimidine-6-carboxylic acid (PubChem CID 70494523) has the molecular formula C10H14N2O4 and a molecular weight of 226.23 g/mol. Its IUPAC name is 2,4-dioxo-5-pentyl-1H-pyrimidine-6-carboxylic acid.

Molecular Properties

Compound Name2,4-dioxo-5-pentyl-1H-pyrimidine-6-carboxylic acid
PubChem CID70494523
Molecular FormulaC10H14N2O4
Molecular Weight226.23 g/mol
Exact Mass226.10
IUPAC Name2,4-dioxo-5-pentyl-1H-pyrimidine-6-carboxylic acid
SMILESCCCCCc1c(C(=O)O)[nH]c(=O)[nH]c1=O
InChIInChI=1S/C10H14N2O4/c1-2-3-4-5-6-7(9(14)15)11-10(16)12-8(6)13/h2-5H2,1H3,(H,14,15)(H2,11,12,13,16)
InChIKeyYQYWQJNLZHQSGU-UHFFFAOYSA-N
XLogP0.49
TPSA103.02 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.23
LogP ≤ 50.49
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 2,4-dioxo-5-pentyl-1H-pyrimidine-6-carboxylic acid?
The IUPAC name of 2,4-dioxo-5-pentyl-1H-pyrimidine-6-carboxylic acid (CID 70494523) is 2,4-dioxo-5-pentyl-1H-pyrimidine-6-carboxylic acid.
What is the SMILES notation for 2,4-dioxo-5-pentyl-1H-pyrimidine-6-carboxylic acid?
The canonical SMILES for 2,4-dioxo-5-pentyl-1H-pyrimidine-6-carboxylic acid is CCCCCc1c(C(=O)O)[nH]c(=O)[nH]c1=O.
What is the InChIKey of 2,4-dioxo-5-pentyl-1H-pyrimidine-6-carboxylic acid?
The InChIKey is YQYWQJNLZHQSGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14N2O4/c1-2-3-4-5-6-7(9(14)15)11-10(16)12-8(6)13/h2-5H2,1H3,(H,14,15)(H2,11,12,13,16).
What are the key properties of 2,4-dioxo-5-pentyl-1H-pyrimidine-6-carboxylic acid?
2,4-dioxo-5-pentyl-1H-pyrimidine-6-carboxylic acid has a molecular weight of 226.23 g/mol, XLogP of 0.49, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dioxo-5-pentyl-1H-pyrimidine-6-carboxylic acid is sourced from PubChem (CID 70494523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).