4-methyl-6-[(5-methyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]-2-propan-2-ylpyrimidine-5-carboxylic acid

C13H16N4O3S — CID 43513933

IUPAC4-methyl-6-[(5-methyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]-2-propan-2-ylpyrimidine-5-carboxylic acid
SMILESCc1nnc(CSc2nc(C(C)C)nc(C)c2C(=O)O)o1
InChIInChI=1S/C13H16N4O3S/c1-6(2)11-14-7(3)10(13(18)19)12(15-11)21-5-9-17-16-8(4)20-9/h6H,5H2,1-4H3,(H,18,19)
InChIKeyPDPHGXSHBJJFNG-UHFFFAOYSA-N
MW308.36 g/mol
LogP2.59
Rot. Bonds5

About 4-methyl-6-[(5-methyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]-2-propan-2-ylpyrimidine-5-carboxylic acid

4-methyl-6-[(5-methyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]-2-propan-2-ylpyrimidine-5-carboxylic acid (PubChem CID 43513933) has the molecular formula C13H16N4O3S and a molecular weight of 308.36 g/mol. Its IUPAC name is 4-methyl-6-[(5-methyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]-2-propan-2-ylpyrimidine-5-carboxylic acid.

Molecular Properties

Compound Name4-methyl-6-[(5-methyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]-2-propan-2-ylpyrimidine-5-carboxylic acid
PubChem CID43513933
Molecular FormulaC13H16N4O3S
Molecular Weight308.36 g/mol
Exact Mass308.09
IUPAC Name4-methyl-6-[(5-methyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]-2-propan-2-ylpyrimidine-5-carboxylic acid
SMILESCc1nnc(CSc2nc(C(C)C)nc(C)c2C(=O)O)o1
InChIInChI=1S/C13H16N4O3S/c1-6(2)11-14-7(3)10(13(18)19)12(15-11)21-5-9-17-16-8(4)20-9/h6H,5H2,1-4H3,(H,18,19)
InChIKeyPDPHGXSHBJJFNG-UHFFFAOYSA-N
XLogP2.59
TPSA102.00 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.36
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-6-[(5-methyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]-2-propan-2-ylpyrimidine-5-carboxylic acid?
The IUPAC name of 4-methyl-6-[(5-methyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]-2-propan-2-ylpyrimidine-5-carboxylic acid (CID 43513933) is 4-methyl-6-[(5-methyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]-2-propan-2-ylpyrimidine-5-carboxylic acid.
What is the SMILES notation for 4-methyl-6-[(5-methyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]-2-propan-2-ylpyrimidine-5-carboxylic acid?
The canonical SMILES for 4-methyl-6-[(5-methyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]-2-propan-2-ylpyrimidine-5-carboxylic acid is Cc1nnc(CSc2nc(C(C)C)nc(C)c2C(=O)O)o1.
What is the InChIKey of 4-methyl-6-[(5-methyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]-2-propan-2-ylpyrimidine-5-carboxylic acid?
The InChIKey is PDPHGXSHBJJFNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N4O3S/c1-6(2)11-14-7(3)10(13(18)19)12(15-11)21-5-9-17-16-8(4)20-9/h6H,5H2,1-4H3,(H,18,19).
What are the key properties of 4-methyl-6-[(5-methyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]-2-propan-2-ylpyrimidine-5-carboxylic acid?
4-methyl-6-[(5-methyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]-2-propan-2-ylpyrimidine-5-carboxylic acid has a molecular weight of 308.36 g/mol, XLogP of 2.59, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-6-[(5-methyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]-2-propan-2-ylpyrimidine-5-carboxylic acid is sourced from PubChem (CID 43513933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).