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

C16H13N3O4 — CID 155554692

IUPAC2-[3-cyano-4-(2-methylprop-2-enoxy)phenyl]-6-oxo-1H-pyrimidine-5-carboxylic acid
SMILESC=C(C)COc1ccc(-c2ncc(C(=O)O)c(=O)[nH]2)cc1C#N
InChIInChI=1S/C16H13N3O4/c1-9(2)8-23-13-4-3-10(5-11(13)6-17)14-18-7-12(16(21)22)15(20)19-14/h3-5,7H,1,8H2,2H3,(H,21,22)(H,18,19,20)
InChIKeyCXTWLHJYTSWJTQ-UHFFFAOYSA-N
MW311.30 g/mol
LogP1.96
Rot. Bonds5

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

2-[3-cyano-4-(2-methylprop-2-enoxy)phenyl]-6-oxo-1H-pyrimidine-5-carboxylic acid (PubChem CID 155554692) has the molecular formula C16H13N3O4 and a molecular weight of 311.30 g/mol. Its IUPAC name is 2-[3-cyano-4-(2-methylprop-2-enoxy)phenyl]-6-oxo-1H-pyrimidine-5-carboxylic acid.

Molecular Properties

Compound Name2-[3-cyano-4-(2-methylprop-2-enoxy)phenyl]-6-oxo-1H-pyrimidine-5-carboxylic acid
PubChem CID155554692
Molecular FormulaC16H13N3O4
Molecular Weight311.30 g/mol
Exact Mass311.09
IUPAC Name2-[3-cyano-4-(2-methylprop-2-enoxy)phenyl]-6-oxo-1H-pyrimidine-5-carboxylic acid
SMILESC=C(C)COc1ccc(-c2ncc(C(=O)O)c(=O)[nH]2)cc1C#N
InChIInChI=1S/C16H13N3O4/c1-9(2)8-23-13-4-3-10(5-11(13)6-17)14-18-7-12(16(21)22)15(20)19-14/h3-5,7H,1,8H2,2H3,(H,21,22)(H,18,19,20)
InChIKeyCXTWLHJYTSWJTQ-UHFFFAOYSA-N
XLogP1.96
TPSA116.07 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.30
LogP ≤ 51.96
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-(2-methylprop-2-enoxy)phenyl]-6-oxo-1H-pyrimidine-5-carboxylic acid?
The IUPAC name of 2-[3-cyano-4-(2-methylprop-2-enoxy)phenyl]-6-oxo-1H-pyrimidine-5-carboxylic acid (CID 155554692) is 2-[3-cyano-4-(2-methylprop-2-enoxy)phenyl]-6-oxo-1H-pyrimidine-5-carboxylic acid.
What is the SMILES notation for 2-[3-cyano-4-(2-methylprop-2-enoxy)phenyl]-6-oxo-1H-pyrimidine-5-carboxylic acid?
The canonical SMILES for 2-[3-cyano-4-(2-methylprop-2-enoxy)phenyl]-6-oxo-1H-pyrimidine-5-carboxylic acid is C=C(C)COc1ccc(-c2ncc(C(=O)O)c(=O)[nH]2)cc1C#N.
What is the InChIKey of 2-[3-cyano-4-(2-methylprop-2-enoxy)phenyl]-6-oxo-1H-pyrimidine-5-carboxylic acid?
The InChIKey is CXTWLHJYTSWJTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13N3O4/c1-9(2)8-23-13-4-3-10(5-11(13)6-17)14-18-7-12(16(21)22)15(20)19-14/h3-5,7H,1,8H2,2H3,(H,21,22)(H,18,19,20).
What are the key properties of 2-[3-cyano-4-(2-methylprop-2-enoxy)phenyl]-6-oxo-1H-pyrimidine-5-carboxylic acid?
2-[3-cyano-4-(2-methylprop-2-enoxy)phenyl]-6-oxo-1H-pyrimidine-5-carboxylic acid has a molecular weight of 311.30 g/mol, XLogP of 1.96, 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-(2-methylprop-2-enoxy)phenyl]-6-oxo-1H-pyrimidine-5-carboxylic acid is sourced from PubChem (CID 155554692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).