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

C13H12ClN3O2S — CID 79240405

IUPAC4-[(6-chloro-2-pyridinyl)methylsulfanyl]-2,6-dimethylpyrimidine-5-carboxylic acid
SMILESCc1nc(C)c(C(=O)O)c(SCc2cccc(Cl)n2)n1
InChIInChI=1S/C13H12ClN3O2S/c1-7-11(13(18)19)12(16-8(2)15-7)20-6-9-4-3-5-10(14)17-9/h3-5H,6H2,1-2H3,(H,18,19)
InChIKeyDKAOQIJXNFIPQV-UHFFFAOYSA-N
MW309.78 g/mol
LogP3.13
Rot. Bonds4

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

4-[(6-chloro-2-pyridinyl)methylsulfanyl]-2,6-dimethylpyrimidine-5-carboxylic acid (PubChem CID 79240405) has the molecular formula C13H12ClN3O2S and a molecular weight of 309.78 g/mol. Its IUPAC name is 4-[(6-chloro-2-pyridinyl)methylsulfanyl]-2,6-dimethylpyrimidine-5-carboxylic acid.

Molecular Properties

Compound Name4-[(6-chloro-2-pyridinyl)methylsulfanyl]-2,6-dimethylpyrimidine-5-carboxylic acid
PubChem CID79240405
Molecular FormulaC13H12ClN3O2S
Molecular Weight309.78 g/mol
Exact Mass309.03
IUPAC Name4-[(6-chloro-2-pyridinyl)methylsulfanyl]-2,6-dimethylpyrimidine-5-carboxylic acid
SMILESCc1nc(C)c(C(=O)O)c(SCc2cccc(Cl)n2)n1
InChIInChI=1S/C13H12ClN3O2S/c1-7-11(13(18)19)12(16-8(2)15-7)20-6-9-4-3-5-10(14)17-9/h3-5H,6H2,1-2H3,(H,18,19)
InChIKeyDKAOQIJXNFIPQV-UHFFFAOYSA-N
XLogP3.13
TPSA75.97 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.78
LogP ≤ 53.13
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-[(6-chloro-2-pyridinyl)methylsulfanyl]-2,6-dimethylpyrimidine-5-carboxylic acid?
The IUPAC name of 4-[(6-chloro-2-pyridinyl)methylsulfanyl]-2,6-dimethylpyrimidine-5-carboxylic acid (CID 79240405) is 4-[(6-chloro-2-pyridinyl)methylsulfanyl]-2,6-dimethylpyrimidine-5-carboxylic acid.
What is the SMILES notation for 4-[(6-chloro-2-pyridinyl)methylsulfanyl]-2,6-dimethylpyrimidine-5-carboxylic acid?
The canonical SMILES for 4-[(6-chloro-2-pyridinyl)methylsulfanyl]-2,6-dimethylpyrimidine-5-carboxylic acid is Cc1nc(C)c(C(=O)O)c(SCc2cccc(Cl)n2)n1.
What is the InChIKey of 4-[(6-chloro-2-pyridinyl)methylsulfanyl]-2,6-dimethylpyrimidine-5-carboxylic acid?
The InChIKey is DKAOQIJXNFIPQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12ClN3O2S/c1-7-11(13(18)19)12(16-8(2)15-7)20-6-9-4-3-5-10(14)17-9/h3-5H,6H2,1-2H3,(H,18,19).
What are the key properties of 4-[(6-chloro-2-pyridinyl)methylsulfanyl]-2,6-dimethylpyrimidine-5-carboxylic acid?
4-[(6-chloro-2-pyridinyl)methylsulfanyl]-2,6-dimethylpyrimidine-5-carboxylic acid has a molecular weight of 309.78 g/mol, XLogP of 3.13, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(6-chloro-2-pyridinyl)methylsulfanyl]-2,6-dimethylpyrimidine-5-carboxylic acid is sourced from PubChem (CID 79240405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).