5-(2,2-dimethylpropanoyl)-2-(furan-2-yl)pyrimidine-4-carboxylic acid

C14H14N2O4 — CID 82170400

IUPAC5-(2,2-dimethylpropanoyl)-2-(furan-2-yl)pyrimidine-4-carboxylic acid
SMILESCC(C)(C)C(=O)c1cnc(-c2ccco2)nc1C(=O)O
InChIInChI=1S/C14H14N2O4/c1-14(2,3)11(17)8-7-15-12(9-5-4-6-20-9)16-10(8)13(18)19/h4-7H,1-3H3,(H,18,19)
InChIKeyRDSQVSVBOSUPLX-UHFFFAOYSA-N
MW274.28 g/mol
LogP2.66
Rot. Bonds3

About 5-(2,2-dimethylpropanoyl)-2-(furan-2-yl)pyrimidine-4-carboxylic acid

5-(2,2-dimethylpropanoyl)-2-(furan-2-yl)pyrimidine-4-carboxylic acid (PubChem CID 82170400) has the molecular formula C14H14N2O4 and a molecular weight of 274.28 g/mol. Its IUPAC name is 5-(2,2-dimethylpropanoyl)-2-(furan-2-yl)pyrimidine-4-carboxylic acid.

Molecular Properties

Compound Name5-(2,2-dimethylpropanoyl)-2-(furan-2-yl)pyrimidine-4-carboxylic acid
PubChem CID82170400
Molecular FormulaC14H14N2O4
Molecular Weight274.28 g/mol
Exact Mass274.10
IUPAC Name5-(2,2-dimethylpropanoyl)-2-(furan-2-yl)pyrimidine-4-carboxylic acid
SMILESCC(C)(C)C(=O)c1cnc(-c2ccco2)nc1C(=O)O
InChIInChI=1S/C14H14N2O4/c1-14(2,3)11(17)8-7-15-12(9-5-4-6-20-9)16-10(8)13(18)19/h4-7H,1-3H3,(H,18,19)
InChIKeyRDSQVSVBOSUPLX-UHFFFAOYSA-N
XLogP2.66
TPSA93.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.28
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 5-(2,2-dimethylpropanoyl)-2-(furan-2-yl)pyrimidine-4-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-(2,2-dimethylpropanoyl)-2-(furan-2-yl)pyrimidine-4-carboxylic acid?
The IUPAC name of 5-(2,2-dimethylpropanoyl)-2-(furan-2-yl)pyrimidine-4-carboxylic acid (CID 82170400) is 5-(2,2-dimethylpropanoyl)-2-(furan-2-yl)pyrimidine-4-carboxylic acid.
What is the SMILES notation for 5-(2,2-dimethylpropanoyl)-2-(furan-2-yl)pyrimidine-4-carboxylic acid?
The canonical SMILES for 5-(2,2-dimethylpropanoyl)-2-(furan-2-yl)pyrimidine-4-carboxylic acid is CC(C)(C)C(=O)c1cnc(-c2ccco2)nc1C(=O)O.
What is the InChIKey of 5-(2,2-dimethylpropanoyl)-2-(furan-2-yl)pyrimidine-4-carboxylic acid?
The InChIKey is RDSQVSVBOSUPLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N2O4/c1-14(2,3)11(17)8-7-15-12(9-5-4-6-20-9)16-10(8)13(18)19/h4-7H,1-3H3,(H,18,19).
What are the key properties of 5-(2,2-dimethylpropanoyl)-2-(furan-2-yl)pyrimidine-4-carboxylic acid?
5-(2,2-dimethylpropanoyl)-2-(furan-2-yl)pyrimidine-4-carboxylic acid has a molecular weight of 274.28 g/mol, XLogP of 2.66, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2,2-dimethylpropanoyl)-2-(furan-2-yl)pyrimidine-4-carboxylic acid is sourced from PubChem (CID 82170400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).