4-[(5-chlorothiadiazol-4-yl)methylsulfanyl]-2,6-dimethylpyrimidine-5-carboxylic acid

C10H9ClN4O2S2 — CID 43514145

IUPAC4-[(5-chlorothiadiazol-4-yl)methylsulfanyl]-2,6-dimethylpyrimidine-5-carboxylic acid
SMILESCc1nc(C)c(C(=O)O)c(SCc2nnsc2Cl)n1
InChIInChI=1S/C10H9ClN4O2S2/c1-4-7(10(16)17)9(13-5(2)12-4)18-3-6-8(11)19-15-14-6/h3H2,1-2H3,(H,16,17)
InChIKeyOOVGVTZTJPHTGY-UHFFFAOYSA-N
MW316.80 g/mol
LogP2.59
Rot. Bonds4

About 4-[(5-chlorothiadiazol-4-yl)methylsulfanyl]-2,6-dimethylpyrimidine-5-carboxylic acid

4-[(5-chlorothiadiazol-4-yl)methylsulfanyl]-2,6-dimethylpyrimidine-5-carboxylic acid (PubChem CID 43514145) has the molecular formula C10H9ClN4O2S2 and a molecular weight of 316.80 g/mol. Its IUPAC name is 4-[(5-chlorothiadiazol-4-yl)methylsulfanyl]-2,6-dimethylpyrimidine-5-carboxylic acid.

Molecular Properties

Compound Name4-[(5-chlorothiadiazol-4-yl)methylsulfanyl]-2,6-dimethylpyrimidine-5-carboxylic acid
PubChem CID43514145
Molecular FormulaC10H9ClN4O2S2
Molecular Weight316.80 g/mol
Exact Mass315.99
IUPAC Name4-[(5-chlorothiadiazol-4-yl)methylsulfanyl]-2,6-dimethylpyrimidine-5-carboxylic acid
SMILESCc1nc(C)c(C(=O)O)c(SCc2nnsc2Cl)n1
InChIInChI=1S/C10H9ClN4O2S2/c1-4-7(10(16)17)9(13-5(2)12-4)18-3-6-8(11)19-15-14-6/h3H2,1-2H3,(H,16,17)
InChIKeyOOVGVTZTJPHTGY-UHFFFAOYSA-N
XLogP2.59
TPSA88.86 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.80
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

2-Ethyl-4-(ethylthio)-6-methyl-5-pyrimidinecarboxylic acid
CID 16773779
4-Ethylsulfanyl-2,6-dimethylpyrimidine-5-carboxylic acid
CID 16776765
2,4-Dimethyl-6-propylsulfanylpyrimidine-5-carboxylic acid
CID 16777650
4-[(5-Chlorothiadiazol-4-yl)methylsulfanyl]-6-methyl-2-propan-2-ylpyrimidine-5-carboxylic acid
CID 43513912
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
2,4-Dimethyl-6-[(5-methyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]pyrimidine-5-carboxylic acid
CID 43514211

Frequently Asked Questions

What is the IUPAC name of 4-[(5-chlorothiadiazol-4-yl)methylsulfanyl]-2,6-dimethylpyrimidine-5-carboxylic acid?
The IUPAC name of 4-[(5-chlorothiadiazol-4-yl)methylsulfanyl]-2,6-dimethylpyrimidine-5-carboxylic acid (CID 43514145) is 4-[(5-chlorothiadiazol-4-yl)methylsulfanyl]-2,6-dimethylpyrimidine-5-carboxylic acid.
What is the SMILES notation for 4-[(5-chlorothiadiazol-4-yl)methylsulfanyl]-2,6-dimethylpyrimidine-5-carboxylic acid?
The canonical SMILES for 4-[(5-chlorothiadiazol-4-yl)methylsulfanyl]-2,6-dimethylpyrimidine-5-carboxylic acid is Cc1nc(C)c(C(=O)O)c(SCc2nnsc2Cl)n1.
What is the InChIKey of 4-[(5-chlorothiadiazol-4-yl)methylsulfanyl]-2,6-dimethylpyrimidine-5-carboxylic acid?
The InChIKey is OOVGVTZTJPHTGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9ClN4O2S2/c1-4-7(10(16)17)9(13-5(2)12-4)18-3-6-8(11)19-15-14-6/h3H2,1-2H3,(H,16,17).
What are the key properties of 4-[(5-chlorothiadiazol-4-yl)methylsulfanyl]-2,6-dimethylpyrimidine-5-carboxylic acid?
4-[(5-chlorothiadiazol-4-yl)methylsulfanyl]-2,6-dimethylpyrimidine-5-carboxylic acid has a molecular weight of 316.80 g/mol, XLogP of 2.59, 4 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]-2,6-dimethylpyrimidine-5-carboxylic acid is sourced from PubChem (CID 43514145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).