5-methyl-6-oxo-2-phenyl-1-prop-2-ynylpyrimidine-4-carboxylic acid

C15H12N2O3 — CID 19690715

IUPAC5-methyl-6-oxo-2-phenyl-1-prop-2-ynylpyrimidine-4-carboxylic acid
SMILESC#CCn1c(-c2ccccc2)nc(C(=O)O)c(C)c1=O
InChIInChI=1S/C15H12N2O3/c1-3-9-17-13(11-7-5-4-6-8-11)16-12(15(19)20)10(2)14(17)18/h1,4-8H,9H2,2H3,(H,19,20)
InChIKeyFZFMNVGDGZIFSZ-UHFFFAOYSA-N
MW268.27 g/mol
LogP1.55
Rot. Bonds3

About 5-methyl-6-oxo-2-phenyl-1-prop-2-ynylpyrimidine-4-carboxylic acid

5-methyl-6-oxo-2-phenyl-1-prop-2-ynylpyrimidine-4-carboxylic acid (PubChem CID 19690715) has the molecular formula C15H12N2O3 and a molecular weight of 268.27 g/mol. Its IUPAC name is 5-methyl-6-oxo-2-phenyl-1-prop-2-ynylpyrimidine-4-carboxylic acid.

Molecular Properties

Compound Name5-methyl-6-oxo-2-phenyl-1-prop-2-ynylpyrimidine-4-carboxylic acid
PubChem CID19690715
Molecular FormulaC15H12N2O3
Molecular Weight268.27 g/mol
Exact Mass268.08
IUPAC Name5-methyl-6-oxo-2-phenyl-1-prop-2-ynylpyrimidine-4-carboxylic acid
SMILESC#CCn1c(-c2ccccc2)nc(C(=O)O)c(C)c1=O
InChIInChI=1S/C15H12N2O3/c1-3-9-17-13(11-7-5-4-6-8-11)16-12(15(19)20)10(2)14(17)18/h1,4-8H,9H2,2H3,(H,19,20)
InChIKeyFZFMNVGDGZIFSZ-UHFFFAOYSA-N
XLogP1.55
TPSA72.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.27
LogP ≤ 51.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-methyl-6-oxo-2-phenyl-1-prop-2-ynylpyrimidine-4-carboxylic acid?
The IUPAC name of 5-methyl-6-oxo-2-phenyl-1-prop-2-ynylpyrimidine-4-carboxylic acid (CID 19690715) is 5-methyl-6-oxo-2-phenyl-1-prop-2-ynylpyrimidine-4-carboxylic acid.
What is the SMILES notation for 5-methyl-6-oxo-2-phenyl-1-prop-2-ynylpyrimidine-4-carboxylic acid?
The canonical SMILES for 5-methyl-6-oxo-2-phenyl-1-prop-2-ynylpyrimidine-4-carboxylic acid is C#CCn1c(-c2ccccc2)nc(C(=O)O)c(C)c1=O.
What is the InChIKey of 5-methyl-6-oxo-2-phenyl-1-prop-2-ynylpyrimidine-4-carboxylic acid?
The InChIKey is FZFMNVGDGZIFSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12N2O3/c1-3-9-17-13(11-7-5-4-6-8-11)16-12(15(19)20)10(2)14(17)18/h1,4-8H,9H2,2H3,(H,19,20).
What are the key properties of 5-methyl-6-oxo-2-phenyl-1-prop-2-ynylpyrimidine-4-carboxylic acid?
5-methyl-6-oxo-2-phenyl-1-prop-2-ynylpyrimidine-4-carboxylic acid has a molecular weight of 268.27 g/mol, XLogP of 1.55, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-6-oxo-2-phenyl-1-prop-2-ynylpyrimidine-4-carboxylic acid is sourced from PubChem (CID 19690715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).