4-[4-(2-methylpropoxy)phenyl]pyrimidine-5-carboxylic acid

C15H16N2O3 — CID 82488490

IUPAC4-[4-(2-methylpropoxy)phenyl]pyrimidine-5-carboxylic acid
SMILESCC(C)COc1ccc(-c2ncncc2C(=O)O)cc1
InChIInChI=1S/C15H16N2O3/c1-10(2)8-20-12-5-3-11(4-6-12)14-13(15(18)19)7-16-9-17-14/h3-7,9-10H,8H2,1-2H3,(H,18,19)
InChIKeyVUTFGLVLJLBAEL-UHFFFAOYSA-N
MW272.30 g/mol
LogP2.88
Rot. Bonds5

About 4-[4-(2-methylpropoxy)phenyl]pyrimidine-5-carboxylic acid

4-[4-(2-methylpropoxy)phenyl]pyrimidine-5-carboxylic acid (PubChem CID 82488490) has the molecular formula C15H16N2O3 and a molecular weight of 272.30 g/mol. Its IUPAC name is 4-[4-(2-methylpropoxy)phenyl]pyrimidine-5-carboxylic acid.

Molecular Properties

Compound Name4-[4-(2-methylpropoxy)phenyl]pyrimidine-5-carboxylic acid
PubChem CID82488490
Molecular FormulaC15H16N2O3
Molecular Weight272.30 g/mol
Exact Mass272.12
IUPAC Name4-[4-(2-methylpropoxy)phenyl]pyrimidine-5-carboxylic acid
SMILESCC(C)COc1ccc(-c2ncncc2C(=O)O)cc1
InChIInChI=1S/C15H16N2O3/c1-10(2)8-20-12-5-3-11(4-6-12)14-13(15(18)19)7-16-9-17-14/h3-7,9-10H,8H2,1-2H3,(H,18,19)
InChIKeyVUTFGLVLJLBAEL-UHFFFAOYSA-N
XLogP2.88
TPSA72.31 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.30
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-(4-methylphenyl)pyrimidine-5-carboxylic acid
CID 58828782
4-[(4-methylphenoxy)methyl]pyrimidine-5-carboxylic acid
CID 102973523
2-hydroxy-4-(2-methylpropoxy)benzoic acid
CID 154092894
4-(2-methylpropoxy)-2-propan-2-ylbenzoic acid
CID 155925871
4-[(4-ethoxyphenoxy)methyl]pyrimidine-5-carboxylic acid
CID 102973475
4-(2,5-dimethoxyphenyl)pyrimidine-5-carboxylic acid
CID 82484332
1-[5-[4-(2-methylpropoxy)phenyl]-1,2-oxazol-4-yl]ethanone
CID 95466052
5-(2-methylpropoxy)pyrimidine
CID 58125465
4-(2-methylpropoxy)aniline;oxalic acid
CID 70702357
ethyl 5-[4-(2-methylpropoxy)phenyl]-2H-triazole-4-carboxylate
CID 169399278
2-(2-methylpropoxy)-4-phenylbenzoic acid
CID 162369990
1-[4-(2-methylpropoxy)phenyl]ethanone
CID 2063678

Frequently Asked Questions

What is the IUPAC name of 4-[4-(2-methylpropoxy)phenyl]pyrimidine-5-carboxylic acid?
The IUPAC name of 4-[4-(2-methylpropoxy)phenyl]pyrimidine-5-carboxylic acid (CID 82488490) is 4-[4-(2-methylpropoxy)phenyl]pyrimidine-5-carboxylic acid.
What is the SMILES notation for 4-[4-(2-methylpropoxy)phenyl]pyrimidine-5-carboxylic acid?
The canonical SMILES for 4-[4-(2-methylpropoxy)phenyl]pyrimidine-5-carboxylic acid is CC(C)COc1ccc(-c2ncncc2C(=O)O)cc1.
What is the InChIKey of 4-[4-(2-methylpropoxy)phenyl]pyrimidine-5-carboxylic acid?
The InChIKey is VUTFGLVLJLBAEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N2O3/c1-10(2)8-20-12-5-3-11(4-6-12)14-13(15(18)19)7-16-9-17-14/h3-7,9-10H,8H2,1-2H3,(H,18,19).
What are the key properties of 4-[4-(2-methylpropoxy)phenyl]pyrimidine-5-carboxylic acid?
4-[4-(2-methylpropoxy)phenyl]pyrimidine-5-carboxylic acid has a molecular weight of 272.30 g/mol, XLogP of 2.88, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(2-methylpropoxy)phenyl]pyrimidine-5-carboxylic acid is sourced from PubChem (CID 82488490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).