4-ethyl-2-[(2-methylphenyl)sulfanylmethyl]pyrimidine-5-carboxylic acid

C15H16N2O2S — CID 66098245

IUPAC4-ethyl-2-[(2-methylphenyl)sulfanylmethyl]pyrimidine-5-carboxylic acid
SMILESCCc1nc(CSc2ccccc2C)ncc1C(=O)O
InChIInChI=1S/C15H16N2O2S/c1-3-12-11(15(18)19)8-16-14(17-12)9-20-13-7-5-4-6-10(13)2/h4-8H,3,9H2,1-2H3,(H,18,19)
InChIKeyFIRAWILCWCFYMM-UHFFFAOYSA-N
MW288.37 g/mol
LogP3.34
Rot. Bonds5

About 4-ethyl-2-[(2-methylphenyl)sulfanylmethyl]pyrimidine-5-carboxylic acid

4-ethyl-2-[(2-methylphenyl)sulfanylmethyl]pyrimidine-5-carboxylic acid (PubChem CID 66098245) has the molecular formula C15H16N2O2S and a molecular weight of 288.37 g/mol. Its IUPAC name is 4-ethyl-2-[(2-methylphenyl)sulfanylmethyl]pyrimidine-5-carboxylic acid.

Molecular Properties

Compound Name4-ethyl-2-[(2-methylphenyl)sulfanylmethyl]pyrimidine-5-carboxylic acid
PubChem CID66098245
Molecular FormulaC15H16N2O2S
Molecular Weight288.37 g/mol
Exact Mass288.09
IUPAC Name4-ethyl-2-[(2-methylphenyl)sulfanylmethyl]pyrimidine-5-carboxylic acid
SMILESCCc1nc(CSc2ccccc2C)ncc1C(=O)O
InChIInChI=1S/C15H16N2O2S/c1-3-12-11(15(18)19)8-16-14(17-12)9-20-13-7-5-4-6-10(13)2/h4-8H,3,9H2,1-2H3,(H,18,19)
InChIKeyFIRAWILCWCFYMM-UHFFFAOYSA-N
XLogP3.34
TPSA63.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.37
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 4-ethyl-2-[(2-methylphenyl)sulfanylmethyl]pyrimidine-5-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

Related Compounds

2-[(2-methylphenyl)sulfanylmethyl]-4-propylpyrimidine-5-carboxylic acid
CID 66098244
2-[(2-chlorophenyl)sulfanylmethyl]-4-ethylpyrimidine-5-carboxylic acid
CID 66154290
1-[4-methyl-2-[(2-methylphenyl)sulfanylmethyl]pyrimidin-5-yl]ethanone
CID 66099087
2-[(2-fluorophenyl)sulfanylmethyl]-4-propylpyrimidine-5-carboxylic acid
CID 66052139
2-[(3-chlorophenyl)sulfanylmethyl]-4-ethylpyrimidine-5-carboxylic acid
CID 66148532
2-butyl-4-ethylpyrimidine-5-carboxylic acid
CID 79412123
2-[ethoxy(phenyl)methyl]-4-ethylpyrimidine-5-carboxylic acid
CID 116775115
1-[2-[(2-chlorophenyl)sulfanylmethyl]-4-methylpyrimidin-5-yl]ethanone
CID 66155070
2-butyl-4-propylpyrimidine-5-carboxylic acid
CID 79412122
ethyl 2-[(2-fluorophenyl)sulfanylmethyl]-4-methylpyrimidine-5-carboxylate
CID 102972384
4-cyclopropyl-2-[(2-fluorophenyl)sulfanylmethyl]pyrimidine-5-carboxylic acid
CID 66053685
2-[(4-bromophenyl)sulfanylmethyl]-4-methylpyrimidine-5-carboxylic acid
CID 66054935

Frequently Asked Questions

What is the IUPAC name of 4-ethyl-2-[(2-methylphenyl)sulfanylmethyl]pyrimidine-5-carboxylic acid?
The IUPAC name of 4-ethyl-2-[(2-methylphenyl)sulfanylmethyl]pyrimidine-5-carboxylic acid (CID 66098245) is 4-ethyl-2-[(2-methylphenyl)sulfanylmethyl]pyrimidine-5-carboxylic acid.
What is the SMILES notation for 4-ethyl-2-[(2-methylphenyl)sulfanylmethyl]pyrimidine-5-carboxylic acid?
The canonical SMILES for 4-ethyl-2-[(2-methylphenyl)sulfanylmethyl]pyrimidine-5-carboxylic acid is CCc1nc(CSc2ccccc2C)ncc1C(=O)O.
What is the InChIKey of 4-ethyl-2-[(2-methylphenyl)sulfanylmethyl]pyrimidine-5-carboxylic acid?
The InChIKey is FIRAWILCWCFYMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N2O2S/c1-3-12-11(15(18)19)8-16-14(17-12)9-20-13-7-5-4-6-10(13)2/h4-8H,3,9H2,1-2H3,(H,18,19).
What are the key properties of 4-ethyl-2-[(2-methylphenyl)sulfanylmethyl]pyrimidine-5-carboxylic acid?
4-ethyl-2-[(2-methylphenyl)sulfanylmethyl]pyrimidine-5-carboxylic acid has a molecular weight of 288.37 g/mol, XLogP of 3.34, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-2-[(2-methylphenyl)sulfanylmethyl]pyrimidine-5-carboxylic acid is sourced from PubChem (CID 66098245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).