4-(2-chloroanilino)-2-methylsulfanylpyrimidine-5-carbaldehyde

C12H10ClN3OS — CID 28905557

IUPAC4-(2-chloroanilino)-2-methylsulfanylpyrimidine-5-carbaldehyde
SMILESCSc1ncc(C=O)c(Nc2ccccc2Cl)n1
InChIInChI=1S/C12H10ClN3OS/c1-18-12-14-6-8(7-17)11(16-12)15-10-5-3-2-4-9(10)13/h2-7H,1H3,(H,14,15,16)
InChIKeyWFORDIWTWKWRMP-UHFFFAOYSA-N
MW279.75 g/mol
LogP3.41
Rot. Bonds4

About 4-(2-chloroanilino)-2-methylsulfanylpyrimidine-5-carbaldehyde

4-(2-chloroanilino)-2-methylsulfanylpyrimidine-5-carbaldehyde (PubChem CID 28905557) has the molecular formula C12H10ClN3OS and a molecular weight of 279.75 g/mol. Its IUPAC name is 4-(2-chloroanilino)-2-methylsulfanylpyrimidine-5-carbaldehyde.

Molecular Properties

Compound Name4-(2-chloroanilino)-2-methylsulfanylpyrimidine-5-carbaldehyde
PubChem CID28905557
Molecular FormulaC12H10ClN3OS
Molecular Weight279.75 g/mol
Exact Mass279.02
IUPAC Name4-(2-chloroanilino)-2-methylsulfanylpyrimidine-5-carbaldehyde
SMILESCSc1ncc(C=O)c(Nc2ccccc2Cl)n1
InChIInChI=1S/C12H10ClN3OS/c1-18-12-14-6-8(7-17)11(16-12)15-10-5-3-2-4-9(10)13/h2-7H,1H3,(H,14,15,16)
InChIKeyWFORDIWTWKWRMP-UHFFFAOYSA-N
XLogP3.41
TPSA54.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.75
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(2-chloroanilino)-2-methylsulfanylpyrimidine-5-carbaldehyde?
The IUPAC name of 4-(2-chloroanilino)-2-methylsulfanylpyrimidine-5-carbaldehyde (CID 28905557) is 4-(2-chloroanilino)-2-methylsulfanylpyrimidine-5-carbaldehyde.
What is the SMILES notation for 4-(2-chloroanilino)-2-methylsulfanylpyrimidine-5-carbaldehyde?
The canonical SMILES for 4-(2-chloroanilino)-2-methylsulfanylpyrimidine-5-carbaldehyde is CSc1ncc(C=O)c(Nc2ccccc2Cl)n1.
What is the InChIKey of 4-(2-chloroanilino)-2-methylsulfanylpyrimidine-5-carbaldehyde?
The InChIKey is WFORDIWTWKWRMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10ClN3OS/c1-18-12-14-6-8(7-17)11(16-12)15-10-5-3-2-4-9(10)13/h2-7H,1H3,(H,14,15,16).
What are the key properties of 4-(2-chloroanilino)-2-methylsulfanylpyrimidine-5-carbaldehyde?
4-(2-chloroanilino)-2-methylsulfanylpyrimidine-5-carbaldehyde has a molecular weight of 279.75 g/mol, XLogP of 3.41, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-chloroanilino)-2-methylsulfanylpyrimidine-5-carbaldehyde is sourced from PubChem (CID 28905557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).