4-chloro-2-methylsulfanyl-6-(propylamino)pyrimidine-5-carbaldehyde

C9H12ClN3OS — CID 142156270

IUPAC4-chloro-2-methylsulfanyl-6-(propylamino)pyrimidine-5-carbaldehyde
SMILESCCCNc1nc(SC)nc(Cl)c1C=O
InChIInChI=1S/C9H12ClN3OS/c1-3-4-11-8-6(5-14)7(10)12-9(13-8)15-2/h5H,3-4H2,1-2H3,(H,11,12,13)
InChIKeyHTSYQRLOZLZFFO-UHFFFAOYSA-N
MW245.73 g/mol
LogP2.49
Rot. Bonds5

About 4-chloro-2-methylsulfanyl-6-(propylamino)pyrimidine-5-carbaldehyde

4-chloro-2-methylsulfanyl-6-(propylamino)pyrimidine-5-carbaldehyde (PubChem CID 142156270) has the molecular formula C9H12ClN3OS and a molecular weight of 245.73 g/mol. Its IUPAC name is 4-chloro-2-methylsulfanyl-6-(propylamino)pyrimidine-5-carbaldehyde.

Molecular Properties

Compound Name4-chloro-2-methylsulfanyl-6-(propylamino)pyrimidine-5-carbaldehyde
PubChem CID142156270
Molecular FormulaC9H12ClN3OS
Molecular Weight245.73 g/mol
Exact Mass245.04
IUPAC Name4-chloro-2-methylsulfanyl-6-(propylamino)pyrimidine-5-carbaldehyde
SMILESCCCNc1nc(SC)nc(Cl)c1C=O
InChIInChI=1S/C9H12ClN3OS/c1-3-4-11-8-6(5-14)7(10)12-9(13-8)15-2/h5H,3-4H2,1-2H3,(H,11,12,13)
InChIKeyHTSYQRLOZLZFFO-UHFFFAOYSA-N
XLogP2.49
TPSA54.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.73
LogP ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 4-chloro-2-methylsulfanyl-6-(propylamino)pyrimidine-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-2-methylsulfanyl-6-(propylamino)pyrimidine-5-carbaldehyde?
The IUPAC name of 4-chloro-2-methylsulfanyl-6-(propylamino)pyrimidine-5-carbaldehyde (CID 142156270) is 4-chloro-2-methylsulfanyl-6-(propylamino)pyrimidine-5-carbaldehyde.
What is the SMILES notation for 4-chloro-2-methylsulfanyl-6-(propylamino)pyrimidine-5-carbaldehyde?
The canonical SMILES for 4-chloro-2-methylsulfanyl-6-(propylamino)pyrimidine-5-carbaldehyde is CCCNc1nc(SC)nc(Cl)c1C=O.
What is the InChIKey of 4-chloro-2-methylsulfanyl-6-(propylamino)pyrimidine-5-carbaldehyde?
The InChIKey is HTSYQRLOZLZFFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12ClN3OS/c1-3-4-11-8-6(5-14)7(10)12-9(13-8)15-2/h5H,3-4H2,1-2H3,(H,11,12,13).
What are the key properties of 4-chloro-2-methylsulfanyl-6-(propylamino)pyrimidine-5-carbaldehyde?
4-chloro-2-methylsulfanyl-6-(propylamino)pyrimidine-5-carbaldehyde has a molecular weight of 245.73 g/mol, XLogP of 2.49, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-methylsulfanyl-6-(propylamino)pyrimidine-5-carbaldehyde is sourced from PubChem (CID 142156270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).