5-[4-(4-methoxycarbonylphenyl)butyl]-2,4-dioxo-1H-pyrimidine-6-carboxylic acid

C17H18N2O6 — CID 73167556

IUPAC5-[4-(4-methoxycarbonylphenyl)butyl]-2,4-dioxo-1H-pyrimidine-6-carboxylic acid
SMILESCOC(=O)c1ccc(CCCCc2c(C(=O)O)[nH]c(=O)[nH]c2=O)cc1
InChIInChI=1S/C17H18N2O6/c1-25-16(23)11-8-6-10(7-9-11)4-2-3-5-12-13(15(21)22)18-17(24)19-14(12)20/h6-9H,2-5H2,1H3,(H,21,22)(H2,18,19,20,24)
InChIKeyPWNZPCSVTUHWKU-UHFFFAOYSA-N
MW346.34 g/mol
LogP1.11
Rot. Bonds7

About 5-[4-(4-methoxycarbonylphenyl)butyl]-2,4-dioxo-1H-pyrimidine-6-carboxylic acid

5-[4-(4-methoxycarbonylphenyl)butyl]-2,4-dioxo-1H-pyrimidine-6-carboxylic acid (PubChem CID 73167556) has the molecular formula C17H18N2O6 and a molecular weight of 346.34 g/mol. Its IUPAC name is 5-[4-(4-methoxycarbonylphenyl)butyl]-2,4-dioxo-1H-pyrimidine-6-carboxylic acid.

Molecular Properties

Compound Name5-[4-(4-methoxycarbonylphenyl)butyl]-2,4-dioxo-1H-pyrimidine-6-carboxylic acid
PubChem CID73167556
Molecular FormulaC17H18N2O6
Molecular Weight346.34 g/mol
Exact Mass346.12
IUPAC Name5-[4-(4-methoxycarbonylphenyl)butyl]-2,4-dioxo-1H-pyrimidine-6-carboxylic acid
SMILESCOC(=O)c1ccc(CCCCc2c(C(=O)O)[nH]c(=O)[nH]c2=O)cc1
InChIInChI=1S/C17H18N2O6/c1-25-16(23)11-8-6-10(7-9-11)4-2-3-5-12-13(15(21)22)18-17(24)19-14(12)20/h6-9H,2-5H2,1H3,(H,21,22)(H2,18,19,20,24)
InChIKeyPWNZPCSVTUHWKU-UHFFFAOYSA-N
XLogP1.11
TPSA129.32 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.34
LogP ≤ 51.11
H-Bond Donors ≤ 53
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 5-[4-(4-methoxycarbonylphenyl)butyl]-2,4-dioxo-1H-pyrimidine-6-carboxylic acid?
The IUPAC name of 5-[4-(4-methoxycarbonylphenyl)butyl]-2,4-dioxo-1H-pyrimidine-6-carboxylic acid (CID 73167556) is 5-[4-(4-methoxycarbonylphenyl)butyl]-2,4-dioxo-1H-pyrimidine-6-carboxylic acid.
What is the SMILES notation for 5-[4-(4-methoxycarbonylphenyl)butyl]-2,4-dioxo-1H-pyrimidine-6-carboxylic acid?
The canonical SMILES for 5-[4-(4-methoxycarbonylphenyl)butyl]-2,4-dioxo-1H-pyrimidine-6-carboxylic acid is COC(=O)c1ccc(CCCCc2c(C(=O)O)[nH]c(=O)[nH]c2=O)cc1.
What is the InChIKey of 5-[4-(4-methoxycarbonylphenyl)butyl]-2,4-dioxo-1H-pyrimidine-6-carboxylic acid?
The InChIKey is PWNZPCSVTUHWKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N2O6/c1-25-16(23)11-8-6-10(7-9-11)4-2-3-5-12-13(15(21)22)18-17(24)19-14(12)20/h6-9H,2-5H2,1H3,(H,21,22)(H2,18,19,20,24).
What are the key properties of 5-[4-(4-methoxycarbonylphenyl)butyl]-2,4-dioxo-1H-pyrimidine-6-carboxylic acid?
5-[4-(4-methoxycarbonylphenyl)butyl]-2,4-dioxo-1H-pyrimidine-6-carboxylic acid has a molecular weight of 346.34 g/mol, XLogP of 1.11, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(4-methoxycarbonylphenyl)butyl]-2,4-dioxo-1H-pyrimidine-6-carboxylic acid is sourced from PubChem (CID 73167556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).