4-[(5-chloro-1,3-dimethylpyrazol-4-yl)methylsulfanyl]-2,6-dimethylpyrimidine-5-carboxylic acid

C13H15ClN4O2S — CID 43514137

IUPAC4-[(5-chloro-1,3-dimethylpyrazol-4-yl)methylsulfanyl]-2,6-dimethylpyrimidine-5-carboxylic acid
SMILESCc1nc(C)c(C(=O)O)c(SCc2c(C)nn(C)c2Cl)n1
InChIInChI=1S/C13H15ClN4O2S/c1-6-9(11(14)18(4)17-6)5-21-12-10(13(19)20)7(2)15-8(3)16-12/h5H2,1-4H3,(H,19,20)
InChIKeyDTMOUDVAKLRZQM-UHFFFAOYSA-N
MW326.81 g/mol
LogP2.78
Rot. Bonds4

About 4-[(5-chloro-1,3-dimethylpyrazol-4-yl)methylsulfanyl]-2,6-dimethylpyrimidine-5-carboxylic acid

4-[(5-chloro-1,3-dimethylpyrazol-4-yl)methylsulfanyl]-2,6-dimethylpyrimidine-5-carboxylic acid (PubChem CID 43514137) has the molecular formula C13H15ClN4O2S and a molecular weight of 326.81 g/mol. Its IUPAC name is 4-[(5-chloro-1,3-dimethylpyrazol-4-yl)methylsulfanyl]-2,6-dimethylpyrimidine-5-carboxylic acid.

Molecular Properties

Compound Name4-[(5-chloro-1,3-dimethylpyrazol-4-yl)methylsulfanyl]-2,6-dimethylpyrimidine-5-carboxylic acid
PubChem CID43514137
Molecular FormulaC13H15ClN4O2S
Molecular Weight326.81 g/mol
Exact Mass326.06
IUPAC Name4-[(5-chloro-1,3-dimethylpyrazol-4-yl)methylsulfanyl]-2,6-dimethylpyrimidine-5-carboxylic acid
SMILESCc1nc(C)c(C(=O)O)c(SCc2c(C)nn(C)c2Cl)n1
InChIInChI=1S/C13H15ClN4O2S/c1-6-9(11(14)18(4)17-6)5-21-12-10(13(19)20)7(2)15-8(3)16-12/h5H2,1-4H3,(H,19,20)
InChIKeyDTMOUDVAKLRZQM-UHFFFAOYSA-N
XLogP2.78
TPSA80.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.81
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[(5-chloro-1,3-dimethylpyrazol-4-yl)methylsulfanyl]-2,6-dimethylpyrimidine-5-carboxylic acid?
The IUPAC name of 4-[(5-chloro-1,3-dimethylpyrazol-4-yl)methylsulfanyl]-2,6-dimethylpyrimidine-5-carboxylic acid (CID 43514137) is 4-[(5-chloro-1,3-dimethylpyrazol-4-yl)methylsulfanyl]-2,6-dimethylpyrimidine-5-carboxylic acid.
What is the SMILES notation for 4-[(5-chloro-1,3-dimethylpyrazol-4-yl)methylsulfanyl]-2,6-dimethylpyrimidine-5-carboxylic acid?
The canonical SMILES for 4-[(5-chloro-1,3-dimethylpyrazol-4-yl)methylsulfanyl]-2,6-dimethylpyrimidine-5-carboxylic acid is Cc1nc(C)c(C(=O)O)c(SCc2c(C)nn(C)c2Cl)n1.
What is the InChIKey of 4-[(5-chloro-1,3-dimethylpyrazol-4-yl)methylsulfanyl]-2,6-dimethylpyrimidine-5-carboxylic acid?
The InChIKey is DTMOUDVAKLRZQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15ClN4O2S/c1-6-9(11(14)18(4)17-6)5-21-12-10(13(19)20)7(2)15-8(3)16-12/h5H2,1-4H3,(H,19,20).
What are the key properties of 4-[(5-chloro-1,3-dimethylpyrazol-4-yl)methylsulfanyl]-2,6-dimethylpyrimidine-5-carboxylic acid?
4-[(5-chloro-1,3-dimethylpyrazol-4-yl)methylsulfanyl]-2,6-dimethylpyrimidine-5-carboxylic acid has a molecular weight of 326.81 g/mol, XLogP of 2.78, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5-chloro-1,3-dimethylpyrazol-4-yl)methylsulfanyl]-2,6-dimethylpyrimidine-5-carboxylic acid is sourced from PubChem (CID 43514137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).