4-[(4-methylphenoxy)methyl]pyrimidine-5-carboxylic acid

C13H12N2O3 — CID 102973523

IUPAC4-[(4-methylphenoxy)methyl]pyrimidine-5-carboxylic acid
SMILESCc1ccc(OCc2ncncc2C(=O)O)cc1
InChIInChI=1S/C13H12N2O3/c1-9-2-4-10(5-3-9)18-7-12-11(13(16)17)6-14-8-15-12/h2-6,8H,7H2,1H3,(H,16,17)
InChIKeyAWSUQDTVRSRJMY-UHFFFAOYSA-N
MW244.25 g/mol
LogP2.06
Rot. Bonds4

About 4-[(4-methylphenoxy)methyl]pyrimidine-5-carboxylic acid

4-[(4-methylphenoxy)methyl]pyrimidine-5-carboxylic acid (PubChem CID 102973523) has the molecular formula C13H12N2O3 and a molecular weight of 244.25 g/mol. Its IUPAC name is 4-[(4-methylphenoxy)methyl]pyrimidine-5-carboxylic acid.

Molecular Properties

Compound Name4-[(4-methylphenoxy)methyl]pyrimidine-5-carboxylic acid
PubChem CID102973523
Molecular FormulaC13H12N2O3
Molecular Weight244.25 g/mol
Exact Mass244.08
IUPAC Name4-[(4-methylphenoxy)methyl]pyrimidine-5-carboxylic acid
SMILESCc1ccc(OCc2ncncc2C(=O)O)cc1
InChIInChI=1S/C13H12N2O3/c1-9-2-4-10(5-3-9)18-7-12-11(13(16)17)6-14-8-15-12/h2-6,8H,7H2,1H3,(H,16,17)
InChIKeyAWSUQDTVRSRJMY-UHFFFAOYSA-N
XLogP2.06
TPSA72.31 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.25
LogP ≤ 52.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-[(4-ethoxyphenoxy)methyl]pyrimidine-5-carboxylic acid
CID 102973475
4-[(3,5-dimethylphenoxy)methyl]pyrimidine-5-carboxylic acid
CID 102973493
4-[(3-methyl-4-nitrophenoxy)methyl]pyrimidine-5-carboxylic acid
CID 102973511
4-(methoxymethyl)pyrimidine-5-carboxylic acid
CID 90787660
4-[(5-methyl-2-propan-2-ylphenoxy)methyl]pyrimidine-5-carboxylic acid
CID 102973485
4-[(3,5-difluorophenoxy)methyl]pyrimidine-5-carboxylic acid
CID 102973648
4-(2,3-dihydro-1H-inden-5-yloxymethyl)pyrimidine-5-carboxylic acid
CID 102973562
4-[(3-bromophenoxy)methyl]pyrimidine-5-carboxylic acid
CID 102973498
4-[(3-iodophenoxy)methyl]pyrimidine-5-carboxylic acid
CID 102973591
4-(propoxymethyl)pyrimidine-5-carboxylic acid
CID 102973610
4-(4-methylphenyl)pyrimidine-5-carboxylic acid
CID 58828782
4-[(3-fluoro-5-formylphenoxy)methyl]pyrimidine-5-carboxylic acid
CID 102973709

Frequently Asked Questions

What is the IUPAC name of 4-[(4-methylphenoxy)methyl]pyrimidine-5-carboxylic acid?
The IUPAC name of 4-[(4-methylphenoxy)methyl]pyrimidine-5-carboxylic acid (CID 102973523) is 4-[(4-methylphenoxy)methyl]pyrimidine-5-carboxylic acid.
What is the SMILES notation for 4-[(4-methylphenoxy)methyl]pyrimidine-5-carboxylic acid?
The canonical SMILES for 4-[(4-methylphenoxy)methyl]pyrimidine-5-carboxylic acid is Cc1ccc(OCc2ncncc2C(=O)O)cc1.
What is the InChIKey of 4-[(4-methylphenoxy)methyl]pyrimidine-5-carboxylic acid?
The InChIKey is AWSUQDTVRSRJMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N2O3/c1-9-2-4-10(5-3-9)18-7-12-11(13(16)17)6-14-8-15-12/h2-6,8H,7H2,1H3,(H,16,17).
What are the key properties of 4-[(4-methylphenoxy)methyl]pyrimidine-5-carboxylic acid?
4-[(4-methylphenoxy)methyl]pyrimidine-5-carboxylic acid has a molecular weight of 244.25 g/mol, XLogP of 2.06, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-methylphenoxy)methyl]pyrimidine-5-carboxylic acid is sourced from PubChem (CID 102973523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).