4-[(5-chlorothiadiazol-4-yl)methylsulfanyl]-6-methyl-2-propan-2-ylpyrimidine-5-carboxylic acid

C12H13ClN4O2S2 — CID 43513912

IUPAC4-[(5-chlorothiadiazol-4-yl)methylsulfanyl]-6-methyl-2-propan-2-ylpyrimidine-5-carboxylic acid
SMILESCc1nc(C(C)C)nc(SCc2nnsc2Cl)c1C(=O)O
InChIInChI=1S/C12H13ClN4O2S2/c1-5(2)10-14-6(3)8(12(18)19)11(15-10)20-4-7-9(13)21-17-16-7/h5H,4H2,1-3H3,(H,18,19)
InChIKeyJHUDKUBTKDOTEJ-UHFFFAOYSA-N
MW344.85 g/mol
LogP3.40
Rot. Bonds5

About 4-[(5-chlorothiadiazol-4-yl)methylsulfanyl]-6-methyl-2-propan-2-ylpyrimidine-5-carboxylic acid

4-[(5-chlorothiadiazol-4-yl)methylsulfanyl]-6-methyl-2-propan-2-ylpyrimidine-5-carboxylic acid (PubChem CID 43513912) has the molecular formula C12H13ClN4O2S2 and a molecular weight of 344.85 g/mol. Its IUPAC name is 4-[(5-chlorothiadiazol-4-yl)methylsulfanyl]-6-methyl-2-propan-2-ylpyrimidine-5-carboxylic acid.

Molecular Properties

Compound Name4-[(5-chlorothiadiazol-4-yl)methylsulfanyl]-6-methyl-2-propan-2-ylpyrimidine-5-carboxylic acid
PubChem CID43513912
Molecular FormulaC12H13ClN4O2S2
Molecular Weight344.85 g/mol
Exact Mass344.02
IUPAC Name4-[(5-chlorothiadiazol-4-yl)methylsulfanyl]-6-methyl-2-propan-2-ylpyrimidine-5-carboxylic acid
SMILESCc1nc(C(C)C)nc(SCc2nnsc2Cl)c1C(=O)O
InChIInChI=1S/C12H13ClN4O2S2/c1-5(2)10-14-6(3)8(12(18)19)11(15-10)20-4-7-9(13)21-17-16-7/h5H,4H2,1-3H3,(H,18,19)
InChIKeyJHUDKUBTKDOTEJ-UHFFFAOYSA-N
XLogP3.40
TPSA88.86 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.85
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

4-(2-Chloroprop-2-enylsulfanyl)-2-cyclopropyl-6-methylpyrimidine-5-carboxylic acid
CID 43395892
4-Methyl-6-[(5-methyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]-2-propan-2-ylpyrimidine-5-carboxylic acid
CID 43513933
4-Methyl-6-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]-2-propan-2-ylpyrimidine-5-carboxylic acid
CID 43513942
4-(2-Chloroprop-2-enylsulfanyl)-6-methyl-2-propan-2-ylpyrimidine-5-carboxylic acid
CID 43513948
4-[(1-Cyclopropyltetrazol-5-yl)methylsulfanyl]-2,6-dimethylpyrimidine-5-carboxylic acid
CID 43514135
4-[(2-Ethyl-1,3-thiazol-4-yl)methylsulfanyl]-2,6-dimethylpyrimidine-5-carboxylic acid
CID 43514136
4-[(5-Chloro-1,3-dimethylpyrazol-4-yl)methylsulfanyl]-2,6-dimethylpyrimidine-5-carboxylic acid
CID 43514137
2,4-Dimethyl-6-[(2-propyl-1,3-thiazol-4-yl)methylsulfanyl]pyrimidine-5-carboxylic acid
CID 43514138
2,4-Dimethyl-6-[(1-propyltetrazol-5-yl)methylsulfanyl]pyrimidine-5-carboxylic acid
CID 43514144
4-[(5-Chlorothiadiazol-4-yl)methylsulfanyl]-2,6-dimethylpyrimidine-5-carboxylic acid
CID 43514145
2,4-Dimethyl-6-[(5-methyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]pyrimidine-5-carboxylic acid
CID 43514211
4-[(5-Ethyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]-2,6-dimethylpyrimidine-5-carboxylic acid
CID 43514212

Frequently Asked Questions

What is the IUPAC name of 4-[(5-chlorothiadiazol-4-yl)methylsulfanyl]-6-methyl-2-propan-2-ylpyrimidine-5-carboxylic acid?
The IUPAC name of 4-[(5-chlorothiadiazol-4-yl)methylsulfanyl]-6-methyl-2-propan-2-ylpyrimidine-5-carboxylic acid (CID 43513912) is 4-[(5-chlorothiadiazol-4-yl)methylsulfanyl]-6-methyl-2-propan-2-ylpyrimidine-5-carboxylic acid.
What is the SMILES notation for 4-[(5-chlorothiadiazol-4-yl)methylsulfanyl]-6-methyl-2-propan-2-ylpyrimidine-5-carboxylic acid?
The canonical SMILES for 4-[(5-chlorothiadiazol-4-yl)methylsulfanyl]-6-methyl-2-propan-2-ylpyrimidine-5-carboxylic acid is Cc1nc(C(C)C)nc(SCc2nnsc2Cl)c1C(=O)O.
What is the InChIKey of 4-[(5-chlorothiadiazol-4-yl)methylsulfanyl]-6-methyl-2-propan-2-ylpyrimidine-5-carboxylic acid?
The InChIKey is JHUDKUBTKDOTEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClN4O2S2/c1-5(2)10-14-6(3)8(12(18)19)11(15-10)20-4-7-9(13)21-17-16-7/h5H,4H2,1-3H3,(H,18,19).
What are the key properties of 4-[(5-chlorothiadiazol-4-yl)methylsulfanyl]-6-methyl-2-propan-2-ylpyrimidine-5-carboxylic acid?
4-[(5-chlorothiadiazol-4-yl)methylsulfanyl]-6-methyl-2-propan-2-ylpyrimidine-5-carboxylic acid has a molecular weight of 344.85 g/mol, XLogP of 3.40, 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]-6-methyl-2-propan-2-ylpyrimidine-5-carboxylic acid is sourced from PubChem (CID 43513912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).