4-[(5-chlorothiadiazol-4-yl)methylsulfanyl]-2-cyclopropyl-6-methylpyrimidine-5-carboxylic acid

C12H11ClN4O2S2 — CID 43514416

IUPAC4-[(5-chlorothiadiazol-4-yl)methylsulfanyl]-2-cyclopropyl-6-methylpyrimidine-5-carboxylic acid
SMILESCc1nc(C2CC2)nc(SCc2nnsc2Cl)c1C(=O)O
InChIInChI=1S/C12H11ClN4O2S2/c1-5-8(12(18)19)11(15-10(14-5)6-2-3-6)20-4-7-9(13)21-17-16-7/h6H,2-4H2,1H3,(H,18,19)
InChIKeyVGQDCFBCTIMMPQ-UHFFFAOYSA-N
MW342.83 g/mol
LogP3.16
Rot. Bonds5

About 4-[(5-chlorothiadiazol-4-yl)methylsulfanyl]-2-cyclopropyl-6-methylpyrimidine-5-carboxylic acid

4-[(5-chlorothiadiazol-4-yl)methylsulfanyl]-2-cyclopropyl-6-methylpyrimidine-5-carboxylic acid (PubChem CID 43514416) has the molecular formula C12H11ClN4O2S2 and a molecular weight of 342.83 g/mol. Its IUPAC name is 4-[(5-chlorothiadiazol-4-yl)methylsulfanyl]-2-cyclopropyl-6-methylpyrimidine-5-carboxylic acid.

Molecular Properties

Compound Name4-[(5-chlorothiadiazol-4-yl)methylsulfanyl]-2-cyclopropyl-6-methylpyrimidine-5-carboxylic acid
PubChem CID43514416
Molecular FormulaC12H11ClN4O2S2
Molecular Weight342.83 g/mol
Exact Mass342.00
IUPAC Name4-[(5-chlorothiadiazol-4-yl)methylsulfanyl]-2-cyclopropyl-6-methylpyrimidine-5-carboxylic acid
SMILESCc1nc(C2CC2)nc(SCc2nnsc2Cl)c1C(=O)O
InChIInChI=1S/C12H11ClN4O2S2/c1-5-8(12(18)19)11(15-10(14-5)6-2-3-6)20-4-7-9(13)21-17-16-7/h6H,2-4H2,1H3,(H,18,19)
InChIKeyVGQDCFBCTIMMPQ-UHFFFAOYSA-N
XLogP3.16
TPSA88.86 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.83
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[(5-chlorothiadiazol-4-yl)methylsulfanyl]-2-cyclopropyl-6-methylpyrimidine-5-carboxylic acid?
The IUPAC name of 4-[(5-chlorothiadiazol-4-yl)methylsulfanyl]-2-cyclopropyl-6-methylpyrimidine-5-carboxylic acid (CID 43514416) is 4-[(5-chlorothiadiazol-4-yl)methylsulfanyl]-2-cyclopropyl-6-methylpyrimidine-5-carboxylic acid.
What is the SMILES notation for 4-[(5-chlorothiadiazol-4-yl)methylsulfanyl]-2-cyclopropyl-6-methylpyrimidine-5-carboxylic acid?
The canonical SMILES for 4-[(5-chlorothiadiazol-4-yl)methylsulfanyl]-2-cyclopropyl-6-methylpyrimidine-5-carboxylic acid is Cc1nc(C2CC2)nc(SCc2nnsc2Cl)c1C(=O)O.
What is the InChIKey of 4-[(5-chlorothiadiazol-4-yl)methylsulfanyl]-2-cyclopropyl-6-methylpyrimidine-5-carboxylic acid?
The InChIKey is VGQDCFBCTIMMPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11ClN4O2S2/c1-5-8(12(18)19)11(15-10(14-5)6-2-3-6)20-4-7-9(13)21-17-16-7/h6H,2-4H2,1H3,(H,18,19).
What are the key properties of 4-[(5-chlorothiadiazol-4-yl)methylsulfanyl]-2-cyclopropyl-6-methylpyrimidine-5-carboxylic acid?
4-[(5-chlorothiadiazol-4-yl)methylsulfanyl]-2-cyclopropyl-6-methylpyrimidine-5-carboxylic acid has a molecular weight of 342.83 g/mol, XLogP of 3.16, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5-chlorothiadiazol-4-yl)methylsulfanyl]-2-cyclopropyl-6-methylpyrimidine-5-carboxylic acid is sourced from PubChem (CID 43514416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).