4-chloro-6-(2,4-dimethylphenyl)sulfanyl-2-methylpyrimidine-5-carbaldehyde

C14H13ClN2OS — CID 80725525

IUPAC4-chloro-6-(2,4-dimethylphenyl)sulfanyl-2-methylpyrimidine-5-carbaldehyde
SMILESCc1ccc(Sc2nc(C)nc(Cl)c2C=O)c(C)c1
InChIInChI=1S/C14H13ClN2OS/c1-8-4-5-12(9(2)6-8)19-14-11(7-18)13(15)16-10(3)17-14/h4-7H,1-3H3
InChIKeyCLJYXRUHAUVXIV-UHFFFAOYSA-N
MW292.79 g/mol
LogP4.02
Rot. Bonds3

About 4-chloro-6-(2,4-dimethylphenyl)sulfanyl-2-methylpyrimidine-5-carbaldehyde

4-chloro-6-(2,4-dimethylphenyl)sulfanyl-2-methylpyrimidine-5-carbaldehyde (PubChem CID 80725525) has the molecular formula C14H13ClN2OS and a molecular weight of 292.79 g/mol. Its IUPAC name is 4-chloro-6-(2,4-dimethylphenyl)sulfanyl-2-methylpyrimidine-5-carbaldehyde.

Molecular Properties

Compound Name4-chloro-6-(2,4-dimethylphenyl)sulfanyl-2-methylpyrimidine-5-carbaldehyde
PubChem CID80725525
Molecular FormulaC14H13ClN2OS
Molecular Weight292.79 g/mol
Exact Mass292.04
IUPAC Name4-chloro-6-(2,4-dimethylphenyl)sulfanyl-2-methylpyrimidine-5-carbaldehyde
SMILESCc1ccc(Sc2nc(C)nc(Cl)c2C=O)c(C)c1
InChIInChI=1S/C14H13ClN2OS/c1-8-4-5-12(9(2)6-8)19-14-11(7-18)13(15)16-10(3)17-14/h4-7H,1-3H3
InChIKeyCLJYXRUHAUVXIV-UHFFFAOYSA-N
XLogP4.02
TPSA42.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.79
LogP ≤ 54.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

Analyze 4-chloro-6-(2,4-dimethylphenyl)sulfanyl-2-methylpyrimidine-5-carbaldehyde 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-chloro-6-(2,4-dimethylphenyl)sulfanyl-2-methylpyrimidine-5-carbaldehyde?
The IUPAC name of 4-chloro-6-(2,4-dimethylphenyl)sulfanyl-2-methylpyrimidine-5-carbaldehyde (CID 80725525) is 4-chloro-6-(2,4-dimethylphenyl)sulfanyl-2-methylpyrimidine-5-carbaldehyde.
What is the SMILES notation for 4-chloro-6-(2,4-dimethylphenyl)sulfanyl-2-methylpyrimidine-5-carbaldehyde?
The canonical SMILES for 4-chloro-6-(2,4-dimethylphenyl)sulfanyl-2-methylpyrimidine-5-carbaldehyde is Cc1ccc(Sc2nc(C)nc(Cl)c2C=O)c(C)c1.
What is the InChIKey of 4-chloro-6-(2,4-dimethylphenyl)sulfanyl-2-methylpyrimidine-5-carbaldehyde?
The InChIKey is CLJYXRUHAUVXIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13ClN2OS/c1-8-4-5-12(9(2)6-8)19-14-11(7-18)13(15)16-10(3)17-14/h4-7H,1-3H3.
What are the key properties of 4-chloro-6-(2,4-dimethylphenyl)sulfanyl-2-methylpyrimidine-5-carbaldehyde?
4-chloro-6-(2,4-dimethylphenyl)sulfanyl-2-methylpyrimidine-5-carbaldehyde has a molecular weight of 292.79 g/mol, XLogP of 4.02, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-6-(2,4-dimethylphenyl)sulfanyl-2-methylpyrimidine-5-carbaldehyde is sourced from PubChem (CID 80725525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).