2-[3-cyano-4-(3-methylbut-2-enoxy)phenyl]-6-oxo-1H-pyrimidine-5-carboxylic acid

C17H15N3O4 — CID 155531751

IUPAC2-[3-cyano-4-(3-methylbut-2-enoxy)phenyl]-6-oxo-1H-pyrimidine-5-carboxylic acid
SMILESCC(C)=CCOc1ccc(-c2ncc(C(=O)O)c(=O)[nH]2)cc1C#N
InChIInChI=1S/C17H15N3O4/c1-10(2)5-6-24-14-4-3-11(7-12(14)8-18)15-19-9-13(17(22)23)16(21)20-15/h3-5,7,9H,6H2,1-2H3,(H,22,23)(H,19,20,21)
InChIKeyPMXICFYTKQRQDH-UHFFFAOYSA-N
MW325.32 g/mol
LogP2.35
Rot. Bonds5

About 2-[3-cyano-4-(3-methylbut-2-enoxy)phenyl]-6-oxo-1H-pyrimidine-5-carboxylic acid

2-[3-cyano-4-(3-methylbut-2-enoxy)phenyl]-6-oxo-1H-pyrimidine-5-carboxylic acid (PubChem CID 155531751) has the molecular formula C17H15N3O4 and a molecular weight of 325.32 g/mol. Its IUPAC name is 2-[3-cyano-4-(3-methylbut-2-enoxy)phenyl]-6-oxo-1H-pyrimidine-5-carboxylic acid.

Molecular Properties

Compound Name2-[3-cyano-4-(3-methylbut-2-enoxy)phenyl]-6-oxo-1H-pyrimidine-5-carboxylic acid
PubChem CID155531751
Molecular FormulaC17H15N3O4
Molecular Weight325.32 g/mol
Exact Mass325.11
IUPAC Name2-[3-cyano-4-(3-methylbut-2-enoxy)phenyl]-6-oxo-1H-pyrimidine-5-carboxylic acid
SMILESCC(C)=CCOc1ccc(-c2ncc(C(=O)O)c(=O)[nH]2)cc1C#N
InChIInChI=1S/C17H15N3O4/c1-10(2)5-6-24-14-4-3-11(7-12(14)8-18)15-19-9-13(17(22)23)16(21)20-15/h3-5,7,9H,6H2,1-2H3,(H,22,23)(H,19,20,21)
InChIKeyPMXICFYTKQRQDH-UHFFFAOYSA-N
XLogP2.35
TPSA116.07 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.32
LogP ≤ 52.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[3-cyano-4-(3-methylbut-2-enoxy)phenyl]-6-oxo-1H-pyrimidine-5-carboxylic acid?
The IUPAC name of 2-[3-cyano-4-(3-methylbut-2-enoxy)phenyl]-6-oxo-1H-pyrimidine-5-carboxylic acid (CID 155531751) is 2-[3-cyano-4-(3-methylbut-2-enoxy)phenyl]-6-oxo-1H-pyrimidine-5-carboxylic acid.
What is the SMILES notation for 2-[3-cyano-4-(3-methylbut-2-enoxy)phenyl]-6-oxo-1H-pyrimidine-5-carboxylic acid?
The canonical SMILES for 2-[3-cyano-4-(3-methylbut-2-enoxy)phenyl]-6-oxo-1H-pyrimidine-5-carboxylic acid is CC(C)=CCOc1ccc(-c2ncc(C(=O)O)c(=O)[nH]2)cc1C#N.
What is the InChIKey of 2-[3-cyano-4-(3-methylbut-2-enoxy)phenyl]-6-oxo-1H-pyrimidine-5-carboxylic acid?
The InChIKey is PMXICFYTKQRQDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15N3O4/c1-10(2)5-6-24-14-4-3-11(7-12(14)8-18)15-19-9-13(17(22)23)16(21)20-15/h3-5,7,9H,6H2,1-2H3,(H,22,23)(H,19,20,21).
What are the key properties of 2-[3-cyano-4-(3-methylbut-2-enoxy)phenyl]-6-oxo-1H-pyrimidine-5-carboxylic acid?
2-[3-cyano-4-(3-methylbut-2-enoxy)phenyl]-6-oxo-1H-pyrimidine-5-carboxylic acid has a molecular weight of 325.32 g/mol, XLogP of 2.35, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-cyano-4-(3-methylbut-2-enoxy)phenyl]-6-oxo-1H-pyrimidine-5-carboxylic acid is sourced from PubChem (CID 155531751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).