4-[(3,5-dimethylphenoxy)methyl]pyrimidine-5-carboxylic acid

C14H14N2O3 — CID 102973493

IUPAC4-[(3,5-dimethylphenoxy)methyl]pyrimidine-5-carboxylic acid
SMILESCc1cc(C)cc(OCc2ncncc2C(=O)O)c1
InChIInChI=1S/C14H14N2O3/c1-9-3-10(2)5-11(4-9)19-7-13-12(14(17)18)6-15-8-16-13/h3-6,8H,7H2,1-2H3,(H,17,18)
InChIKeyPCLOGNHKTSDGBA-UHFFFAOYSA-N
MW258.28 g/mol
LogP2.37
Rot. Bonds4

About 4-[(3,5-dimethylphenoxy)methyl]pyrimidine-5-carboxylic acid

4-[(3,5-dimethylphenoxy)methyl]pyrimidine-5-carboxylic acid (PubChem CID 102973493) has the molecular formula C14H14N2O3 and a molecular weight of 258.28 g/mol. Its IUPAC name is 4-[(3,5-dimethylphenoxy)methyl]pyrimidine-5-carboxylic acid.

Molecular Properties

Compound Name4-[(3,5-dimethylphenoxy)methyl]pyrimidine-5-carboxylic acid
PubChem CID102973493
Molecular FormulaC14H14N2O3
Molecular Weight258.28 g/mol
Exact Mass258.10
IUPAC Name4-[(3,5-dimethylphenoxy)methyl]pyrimidine-5-carboxylic acid
SMILESCc1cc(C)cc(OCc2ncncc2C(=O)O)c1
InChIInChI=1S/C14H14N2O3/c1-9-3-10(2)5-11(4-9)19-7-13-12(14(17)18)6-15-8-16-13/h3-6,8H,7H2,1-2H3,(H,17,18)
InChIKeyPCLOGNHKTSDGBA-UHFFFAOYSA-N
XLogP2.37
TPSA72.31 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.28
LogP ≤ 52.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-[(4-methylphenoxy)methyl]pyrimidine-5-carboxylic acid
CID 102973523
4-[(3,5-difluorophenoxy)methyl]pyrimidine-5-carboxylic acid
CID 102973648
4-[(4-ethoxyphenoxy)methyl]pyrimidine-5-carboxylic acid
CID 102973475
4-(methoxymethyl)pyrimidine-5-carboxylic acid
CID 90787660
4-[(3-methyl-4-nitrophenoxy)methyl]pyrimidine-5-carboxylic acid
CID 102973511
4-[(3-iodophenoxy)methyl]pyrimidine-5-carboxylic acid
CID 102973591
4-[(3-bromophenoxy)methyl]pyrimidine-5-carboxylic acid
CID 102973498
4-[(3-fluoro-5-formylphenoxy)methyl]pyrimidine-5-carboxylic acid
CID 102973709
4-[(5-methyl-2-propan-2-ylphenoxy)methyl]pyrimidine-5-carboxylic acid
CID 102973485
4-(2,3-dihydro-1H-inden-5-yloxymethyl)pyrimidine-5-carboxylic acid
CID 102973562
4-(propoxymethyl)pyrimidine-5-carboxylic acid
CID 102973610
4-[(2,5-dibromo-4-methoxyphenoxy)methyl]pyrimidine-5-carboxylic acid
CID 102973672

Frequently Asked Questions

What is the IUPAC name of 4-[(3,5-dimethylphenoxy)methyl]pyrimidine-5-carboxylic acid?
The IUPAC name of 4-[(3,5-dimethylphenoxy)methyl]pyrimidine-5-carboxylic acid (CID 102973493) is 4-[(3,5-dimethylphenoxy)methyl]pyrimidine-5-carboxylic acid.
What is the SMILES notation for 4-[(3,5-dimethylphenoxy)methyl]pyrimidine-5-carboxylic acid?
The canonical SMILES for 4-[(3,5-dimethylphenoxy)methyl]pyrimidine-5-carboxylic acid is Cc1cc(C)cc(OCc2ncncc2C(=O)O)c1.
What is the InChIKey of 4-[(3,5-dimethylphenoxy)methyl]pyrimidine-5-carboxylic acid?
The InChIKey is PCLOGNHKTSDGBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N2O3/c1-9-3-10(2)5-11(4-9)19-7-13-12(14(17)18)6-15-8-16-13/h3-6,8H,7H2,1-2H3,(H,17,18).
What are the key properties of 4-[(3,5-dimethylphenoxy)methyl]pyrimidine-5-carboxylic acid?
4-[(3,5-dimethylphenoxy)methyl]pyrimidine-5-carboxylic acid has a molecular weight of 258.28 g/mol, XLogP of 2.37, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3,5-dimethylphenoxy)methyl]pyrimidine-5-carboxylic acid is sourced from PubChem (CID 102973493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).