4-[(3,6-dichloro-2-pyridinyl)methylsulfanyl]-2,6-dimethylpyrimidine-5-carboxylic acid

C13H11Cl2N3O2S — CID 62891793

IUPAC4-[(3,6-dichloro-2-pyridinyl)methylsulfanyl]-2,6-dimethylpyrimidine-5-carboxylic acid
SMILESCc1nc(C)c(C(=O)O)c(SCc2nc(Cl)ccc2Cl)n1
InChIInChI=1S/C13H11Cl2N3O2S/c1-6-11(13(19)20)12(17-7(2)16-6)21-5-9-8(14)3-4-10(15)18-9/h3-4H,5H2,1-2H3,(H,19,20)
InChIKeyXBMAGAFRGCNUDK-UHFFFAOYSA-N
MW344.22 g/mol
LogP3.79
Rot. Bonds4

About 4-[(3,6-dichloro-2-pyridinyl)methylsulfanyl]-2,6-dimethylpyrimidine-5-carboxylic acid

4-[(3,6-dichloro-2-pyridinyl)methylsulfanyl]-2,6-dimethylpyrimidine-5-carboxylic acid (PubChem CID 62891793) has the molecular formula C13H11Cl2N3O2S and a molecular weight of 344.22 g/mol. Its IUPAC name is 4-[(3,6-dichloro-2-pyridinyl)methylsulfanyl]-2,6-dimethylpyrimidine-5-carboxylic acid.

Molecular Properties

Compound Name4-[(3,6-dichloro-2-pyridinyl)methylsulfanyl]-2,6-dimethylpyrimidine-5-carboxylic acid
PubChem CID62891793
Molecular FormulaC13H11Cl2N3O2S
Molecular Weight344.22 g/mol
Exact Mass342.99
IUPAC Name4-[(3,6-dichloro-2-pyridinyl)methylsulfanyl]-2,6-dimethylpyrimidine-5-carboxylic acid
SMILESCc1nc(C)c(C(=O)O)c(SCc2nc(Cl)ccc2Cl)n1
InChIInChI=1S/C13H11Cl2N3O2S/c1-6-11(13(19)20)12(17-7(2)16-6)21-5-9-8(14)3-4-10(15)18-9/h3-4H,5H2,1-2H3,(H,19,20)
InChIKeyXBMAGAFRGCNUDK-UHFFFAOYSA-N
XLogP3.79
TPSA75.97 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.22
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[(3,6-dichloro-2-pyridinyl)methylsulfanyl]-2,6-dimethylpyrimidine-5-carboxylic acid?
The IUPAC name of 4-[(3,6-dichloro-2-pyridinyl)methylsulfanyl]-2,6-dimethylpyrimidine-5-carboxylic acid (CID 62891793) is 4-[(3,6-dichloro-2-pyridinyl)methylsulfanyl]-2,6-dimethylpyrimidine-5-carboxylic acid.
What is the SMILES notation for 4-[(3,6-dichloro-2-pyridinyl)methylsulfanyl]-2,6-dimethylpyrimidine-5-carboxylic acid?
The canonical SMILES for 4-[(3,6-dichloro-2-pyridinyl)methylsulfanyl]-2,6-dimethylpyrimidine-5-carboxylic acid is Cc1nc(C)c(C(=O)O)c(SCc2nc(Cl)ccc2Cl)n1.
What is the InChIKey of 4-[(3,6-dichloro-2-pyridinyl)methylsulfanyl]-2,6-dimethylpyrimidine-5-carboxylic acid?
The InChIKey is XBMAGAFRGCNUDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11Cl2N3O2S/c1-6-11(13(19)20)12(17-7(2)16-6)21-5-9-8(14)3-4-10(15)18-9/h3-4H,5H2,1-2H3,(H,19,20).
What are the key properties of 4-[(3,6-dichloro-2-pyridinyl)methylsulfanyl]-2,6-dimethylpyrimidine-5-carboxylic acid?
4-[(3,6-dichloro-2-pyridinyl)methylsulfanyl]-2,6-dimethylpyrimidine-5-carboxylic acid has a molecular weight of 344.22 g/mol, XLogP of 3.79, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3,6-dichloro-2-pyridinyl)methylsulfanyl]-2,6-dimethylpyrimidine-5-carboxylic acid is sourced from PubChem (CID 62891793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).