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

C13H15N3O2S2 — CID 43514136

IUPAC4-[(2-ethyl-1,3-thiazol-4-yl)methylsulfanyl]-2,6-dimethylpyrimidine-5-carboxylic acid
SMILESCCc1nc(CSc2nc(C)nc(C)c2C(=O)O)cs1
InChIInChI=1S/C13H15N3O2S2/c1-4-10-16-9(5-19-10)6-20-12-11(13(17)18)7(2)14-8(3)15-12/h5H,4,6H2,1-3H3,(H,17,18)
InChIKeyRADJAIPHQFLFDS-UHFFFAOYSA-N
MW309.42 g/mol
LogP3.10
Rot. Bonds5

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

4-[(2-ethyl-1,3-thiazol-4-yl)methylsulfanyl]-2,6-dimethylpyrimidine-5-carboxylic acid (PubChem CID 43514136) has the molecular formula C13H15N3O2S2 and a molecular weight of 309.42 g/mol. Its IUPAC name is 4-[(2-ethyl-1,3-thiazol-4-yl)methylsulfanyl]-2,6-dimethylpyrimidine-5-carboxylic acid.

Molecular Properties

Compound Name4-[(2-ethyl-1,3-thiazol-4-yl)methylsulfanyl]-2,6-dimethylpyrimidine-5-carboxylic acid
PubChem CID43514136
Molecular FormulaC13H15N3O2S2
Molecular Weight309.42 g/mol
Exact Mass309.06
IUPAC Name4-[(2-ethyl-1,3-thiazol-4-yl)methylsulfanyl]-2,6-dimethylpyrimidine-5-carboxylic acid
SMILESCCc1nc(CSc2nc(C)nc(C)c2C(=O)O)cs1
InChIInChI=1S/C13H15N3O2S2/c1-4-10-16-9(5-19-10)6-20-12-11(13(17)18)7(2)14-8(3)15-12/h5H,4,6H2,1-3H3,(H,17,18)
InChIKeyRADJAIPHQFLFDS-UHFFFAOYSA-N
XLogP3.10
TPSA75.97 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.42
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[(2-ethyl-1,3-thiazol-4-yl)methylsulfanyl]-2,6-dimethylpyrimidine-5-carboxylic acid?
The IUPAC name of 4-[(2-ethyl-1,3-thiazol-4-yl)methylsulfanyl]-2,6-dimethylpyrimidine-5-carboxylic acid (CID 43514136) is 4-[(2-ethyl-1,3-thiazol-4-yl)methylsulfanyl]-2,6-dimethylpyrimidine-5-carboxylic acid.
What is the SMILES notation for 4-[(2-ethyl-1,3-thiazol-4-yl)methylsulfanyl]-2,6-dimethylpyrimidine-5-carboxylic acid?
The canonical SMILES for 4-[(2-ethyl-1,3-thiazol-4-yl)methylsulfanyl]-2,6-dimethylpyrimidine-5-carboxylic acid is CCc1nc(CSc2nc(C)nc(C)c2C(=O)O)cs1.
What is the InChIKey of 4-[(2-ethyl-1,3-thiazol-4-yl)methylsulfanyl]-2,6-dimethylpyrimidine-5-carboxylic acid?
The InChIKey is RADJAIPHQFLFDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3O2S2/c1-4-10-16-9(5-19-10)6-20-12-11(13(17)18)7(2)14-8(3)15-12/h5H,4,6H2,1-3H3,(H,17,18).
What are the key properties of 4-[(2-ethyl-1,3-thiazol-4-yl)methylsulfanyl]-2,6-dimethylpyrimidine-5-carboxylic acid?
4-[(2-ethyl-1,3-thiazol-4-yl)methylsulfanyl]-2,6-dimethylpyrimidine-5-carboxylic acid has a molecular weight of 309.42 g/mol, XLogP of 3.10, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-ethyl-1,3-thiazol-4-yl)methylsulfanyl]-2,6-dimethylpyrimidine-5-carboxylic acid is sourced from PubChem (CID 43514136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).