4-[(2,4-dimethylphenyl)sulfanylmethyl]pyrimidine-5-carboxylic acid

C14H14N2O2S — CID 102973740

IUPAC4-[(2,4-dimethylphenyl)sulfanylmethyl]pyrimidine-5-carboxylic acid
SMILESCc1ccc(SCc2ncncc2C(=O)O)c(C)c1
InChIInChI=1S/C14H14N2O2S/c1-9-3-4-13(10(2)5-9)19-7-12-11(14(17)18)6-15-8-16-12/h3-6,8H,7H2,1-2H3,(H,17,18)
InChIKeyHUWZDWPUPCXRFJ-UHFFFAOYSA-N
MW274.35 g/mol
LogP3.08
Rot. Bonds4

About 4-[(2,4-dimethylphenyl)sulfanylmethyl]pyrimidine-5-carboxylic acid

4-[(2,4-dimethylphenyl)sulfanylmethyl]pyrimidine-5-carboxylic acid (PubChem CID 102973740) has the molecular formula C14H14N2O2S and a molecular weight of 274.35 g/mol. Its IUPAC name is 4-[(2,4-dimethylphenyl)sulfanylmethyl]pyrimidine-5-carboxylic acid.

Molecular Properties

Compound Name4-[(2,4-dimethylphenyl)sulfanylmethyl]pyrimidine-5-carboxylic acid
PubChem CID102973740
Molecular FormulaC14H14N2O2S
Molecular Weight274.35 g/mol
Exact Mass274.08
IUPAC Name4-[(2,4-dimethylphenyl)sulfanylmethyl]pyrimidine-5-carboxylic acid
SMILESCc1ccc(SCc2ncncc2C(=O)O)c(C)c1
InChIInChI=1S/C14H14N2O2S/c1-9-3-4-13(10(2)5-9)19-7-12-11(14(17)18)6-15-8-16-12/h3-6,8H,7H2,1-2H3,(H,17,18)
InChIKeyHUWZDWPUPCXRFJ-UHFFFAOYSA-N
XLogP3.08
TPSA63.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.35
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-[(3-amino-2-methylphenyl)sulfanylmethyl]pyrimidine-5-carboxylic acid
CID 102973843
4-[(5-methyl-2-propan-2-ylphenoxy)methyl]pyrimidine-5-carboxylic acid
CID 102973485
4-[(4-methylphenoxy)methyl]pyrimidine-5-carboxylic acid
CID 102973523
4-[(2-ethoxy-2-oxoethyl)sulfanylmethyl]pyrimidine-5-carboxylic acid
CID 102973769
4-[(3,5-dimethylphenoxy)methyl]pyrimidine-5-carboxylic acid
CID 102973493
4-[(3-bromo-2-pyridinyl)sulfanylmethyl]pyrimidine-5-carboxylic acid
CID 102973824
4-[(1-methyltetrazol-5-yl)sulfanylmethyl]pyrimidine-5-carboxylic acid
CID 102973726
4-(methoxymethyl)pyrimidine-5-carboxylic acid
CID 90787660
4-[(2,5-dimethylphenyl)methylamino]pyrimidine-5-carboxylic acid
CID 115148925
4-[(2,4-dimethylphenyl)sulfanylmethyl]-5-methylthiophene-2-carboxylic acid
CID 80730073
4-(4-methylphenyl)pyrimidine-5-carboxylic acid
CID 58828782
4-[(3-methyl-4-nitrophenoxy)methyl]pyrimidine-5-carboxylic acid
CID 102973511

Frequently Asked Questions

What is the IUPAC name of 4-[(2,4-dimethylphenyl)sulfanylmethyl]pyrimidine-5-carboxylic acid?
The IUPAC name of 4-[(2,4-dimethylphenyl)sulfanylmethyl]pyrimidine-5-carboxylic acid (CID 102973740) is 4-[(2,4-dimethylphenyl)sulfanylmethyl]pyrimidine-5-carboxylic acid.
What is the SMILES notation for 4-[(2,4-dimethylphenyl)sulfanylmethyl]pyrimidine-5-carboxylic acid?
The canonical SMILES for 4-[(2,4-dimethylphenyl)sulfanylmethyl]pyrimidine-5-carboxylic acid is Cc1ccc(SCc2ncncc2C(=O)O)c(C)c1.
What is the InChIKey of 4-[(2,4-dimethylphenyl)sulfanylmethyl]pyrimidine-5-carboxylic acid?
The InChIKey is HUWZDWPUPCXRFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N2O2S/c1-9-3-4-13(10(2)5-9)19-7-12-11(14(17)18)6-15-8-16-12/h3-6,8H,7H2,1-2H3,(H,17,18).
What are the key properties of 4-[(2,4-dimethylphenyl)sulfanylmethyl]pyrimidine-5-carboxylic acid?
4-[(2,4-dimethylphenyl)sulfanylmethyl]pyrimidine-5-carboxylic acid has a molecular weight of 274.35 g/mol, XLogP of 3.08, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2,4-dimethylphenyl)sulfanylmethyl]pyrimidine-5-carboxylic acid is sourced from PubChem (CID 102973740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).