4-[(6-chloro-2-pyridinyl)methylsulfanyl]-2-ethyl-6-methylpyrimidine-5-carboxylic acid

C14H14ClN3O2S — CID 79233327

IUPAC4-[(6-chloro-2-pyridinyl)methylsulfanyl]-2-ethyl-6-methylpyrimidine-5-carboxylic acid
SMILESCCc1nc(C)c(C(=O)O)c(SCc2cccc(Cl)n2)n1
InChIInChI=1S/C14H14ClN3O2S/c1-3-11-16-8(2)12(14(19)20)13(18-11)21-7-9-5-4-6-10(15)17-9/h4-6H,3,7H2,1-2H3,(H,19,20)
InChIKeyGNVGKDQNAIOCEK-UHFFFAOYSA-N
MW323.81 g/mol
LogP3.39
Rot. Bonds5

About 4-[(6-chloro-2-pyridinyl)methylsulfanyl]-2-ethyl-6-methylpyrimidine-5-carboxylic acid

4-[(6-chloro-2-pyridinyl)methylsulfanyl]-2-ethyl-6-methylpyrimidine-5-carboxylic acid (PubChem CID 79233327) has the molecular formula C14H14ClN3O2S and a molecular weight of 323.81 g/mol. Its IUPAC name is 4-[(6-chloro-2-pyridinyl)methylsulfanyl]-2-ethyl-6-methylpyrimidine-5-carboxylic acid.

Molecular Properties

Compound Name4-[(6-chloro-2-pyridinyl)methylsulfanyl]-2-ethyl-6-methylpyrimidine-5-carboxylic acid
PubChem CID79233327
Molecular FormulaC14H14ClN3O2S
Molecular Weight323.81 g/mol
Exact Mass323.05
IUPAC Name4-[(6-chloro-2-pyridinyl)methylsulfanyl]-2-ethyl-6-methylpyrimidine-5-carboxylic acid
SMILESCCc1nc(C)c(C(=O)O)c(SCc2cccc(Cl)n2)n1
InChIInChI=1S/C14H14ClN3O2S/c1-3-11-16-8(2)12(14(19)20)13(18-11)21-7-9-5-4-6-10(15)17-9/h4-6H,3,7H2,1-2H3,(H,19,20)
InChIKeyGNVGKDQNAIOCEK-UHFFFAOYSA-N
XLogP3.39
TPSA75.97 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.81
LogP ≤ 53.39
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-ethyl-6-methylpyrimidine-5-carboxylic acid?
The IUPAC name of 4-[(6-chloro-2-pyridinyl)methylsulfanyl]-2-ethyl-6-methylpyrimidine-5-carboxylic acid (CID 79233327) is 4-[(6-chloro-2-pyridinyl)methylsulfanyl]-2-ethyl-6-methylpyrimidine-5-carboxylic acid.
What is the SMILES notation for 4-[(6-chloro-2-pyridinyl)methylsulfanyl]-2-ethyl-6-methylpyrimidine-5-carboxylic acid?
The canonical SMILES for 4-[(6-chloro-2-pyridinyl)methylsulfanyl]-2-ethyl-6-methylpyrimidine-5-carboxylic acid is CCc1nc(C)c(C(=O)O)c(SCc2cccc(Cl)n2)n1.
What is the InChIKey of 4-[(6-chloro-2-pyridinyl)methylsulfanyl]-2-ethyl-6-methylpyrimidine-5-carboxylic acid?
The InChIKey is GNVGKDQNAIOCEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14ClN3O2S/c1-3-11-16-8(2)12(14(19)20)13(18-11)21-7-9-5-4-6-10(15)17-9/h4-6H,3,7H2,1-2H3,(H,19,20).
What are the key properties of 4-[(6-chloro-2-pyridinyl)methylsulfanyl]-2-ethyl-6-methylpyrimidine-5-carboxylic acid?
4-[(6-chloro-2-pyridinyl)methylsulfanyl]-2-ethyl-6-methylpyrimidine-5-carboxylic acid has a molecular weight of 323.81 g/mol, XLogP of 3.39, 5 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-ethyl-6-methylpyrimidine-5-carboxylic acid is sourced from PubChem (CID 79233327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).