4-[4-(1-ethoxyethyl)phenyl]-2-methylsulfanylpyrimidine-5-carboxylic acid

C16H18N2O3S — CID 122558003

IUPAC4-[4-(1-ethoxyethyl)phenyl]-2-methylsulfanylpyrimidine-5-carboxylic acid
SMILESCCOC(C)c1ccc(-c2nc(SC)ncc2C(=O)O)cc1
InChIInChI=1S/C16H18N2O3S/c1-4-21-10(2)11-5-7-12(8-6-11)14-13(15(19)20)9-17-16(18-14)22-3/h5-10H,4H2,1-3H3,(H,19,20)
InChIKeyHKXKGVYZYJUWLB-UHFFFAOYSA-N
MW318.40 g/mol
LogP3.66
Rot. Bonds6

About 4-[4-(1-ethoxyethyl)phenyl]-2-methylsulfanylpyrimidine-5-carboxylic acid

4-[4-(1-ethoxyethyl)phenyl]-2-methylsulfanylpyrimidine-5-carboxylic acid (PubChem CID 122558003) has the molecular formula C16H18N2O3S and a molecular weight of 318.40 g/mol. Its IUPAC name is 4-[4-(1-ethoxyethyl)phenyl]-2-methylsulfanylpyrimidine-5-carboxylic acid.

Molecular Properties

Compound Name4-[4-(1-ethoxyethyl)phenyl]-2-methylsulfanylpyrimidine-5-carboxylic acid
PubChem CID122558003
Molecular FormulaC16H18N2O3S
Molecular Weight318.40 g/mol
Exact Mass318.10
IUPAC Name4-[4-(1-ethoxyethyl)phenyl]-2-methylsulfanylpyrimidine-5-carboxylic acid
SMILESCCOC(C)c1ccc(-c2nc(SC)ncc2C(=O)O)cc1
InChIInChI=1S/C16H18N2O3S/c1-4-21-10(2)11-5-7-12(8-6-11)14-13(15(19)20)9-17-16(18-14)22-3/h5-10H,4H2,1-3H3,(H,19,20)
InChIKeyHKXKGVYZYJUWLB-UHFFFAOYSA-N
XLogP3.66
TPSA72.31 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.40
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 4-[4-(1-ethoxyethyl)phenyl]-2-methylsulfanylpyrimidine-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

Frequently Asked Questions

What is the IUPAC name of 4-[4-(1-ethoxyethyl)phenyl]-2-methylsulfanylpyrimidine-5-carboxylic acid?
The IUPAC name of 4-[4-(1-ethoxyethyl)phenyl]-2-methylsulfanylpyrimidine-5-carboxylic acid (CID 122558003) is 4-[4-(1-ethoxyethyl)phenyl]-2-methylsulfanylpyrimidine-5-carboxylic acid.
What is the SMILES notation for 4-[4-(1-ethoxyethyl)phenyl]-2-methylsulfanylpyrimidine-5-carboxylic acid?
The canonical SMILES for 4-[4-(1-ethoxyethyl)phenyl]-2-methylsulfanylpyrimidine-5-carboxylic acid is CCOC(C)c1ccc(-c2nc(SC)ncc2C(=O)O)cc1.
What is the InChIKey of 4-[4-(1-ethoxyethyl)phenyl]-2-methylsulfanylpyrimidine-5-carboxylic acid?
The InChIKey is HKXKGVYZYJUWLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2O3S/c1-4-21-10(2)11-5-7-12(8-6-11)14-13(15(19)20)9-17-16(18-14)22-3/h5-10H,4H2,1-3H3,(H,19,20).
What are the key properties of 4-[4-(1-ethoxyethyl)phenyl]-2-methylsulfanylpyrimidine-5-carboxylic acid?
4-[4-(1-ethoxyethyl)phenyl]-2-methylsulfanylpyrimidine-5-carboxylic acid has a molecular weight of 318.40 g/mol, XLogP of 3.66, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(1-ethoxyethyl)phenyl]-2-methylsulfanylpyrimidine-5-carboxylic acid is sourced from PubChem (CID 122558003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).