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

C14H17N3O2S2 — CID 43513942

IUPAC4-methyl-6-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]-2-propan-2-ylpyrimidine-5-carboxylic acid
SMILESCc1nc(CSc2nc(C(C)C)nc(C)c2C(=O)O)cs1
InChIInChI=1S/C14H17N3O2S2/c1-7(2)12-15-8(3)11(14(18)19)13(17-12)21-6-10-5-20-9(4)16-10/h5,7H,6H2,1-4H3,(H,18,19)
InChIKeyUSNRPNNHWKJETL-UHFFFAOYSA-N
MW323.44 g/mol
LogP3.66
Rot. Bonds5

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

4-methyl-6-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]-2-propan-2-ylpyrimidine-5-carboxylic acid (PubChem CID 43513942) has the molecular formula C14H17N3O2S2 and a molecular weight of 323.44 g/mol. Its IUPAC name is 4-methyl-6-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]-2-propan-2-ylpyrimidine-5-carboxylic acid.

Molecular Properties

Compound Name4-methyl-6-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]-2-propan-2-ylpyrimidine-5-carboxylic acid
PubChem CID43513942
Molecular FormulaC14H17N3O2S2
Molecular Weight323.44 g/mol
Exact Mass323.08
IUPAC Name4-methyl-6-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]-2-propan-2-ylpyrimidine-5-carboxylic acid
SMILESCc1nc(CSc2nc(C(C)C)nc(C)c2C(=O)O)cs1
InChIInChI=1S/C14H17N3O2S2/c1-7(2)12-15-8(3)11(14(18)19)13(17-12)21-6-10-5-20-9(4)16-10/h5,7H,6H2,1-4H3,(H,18,19)
InChIKeyUSNRPNNHWKJETL-UHFFFAOYSA-N
XLogP3.66
TPSA75.97 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.44
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-6-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]-2-propan-2-ylpyrimidine-5-carboxylic acid?
The IUPAC name of 4-methyl-6-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]-2-propan-2-ylpyrimidine-5-carboxylic acid (CID 43513942) is 4-methyl-6-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]-2-propan-2-ylpyrimidine-5-carboxylic acid.
What is the SMILES notation for 4-methyl-6-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]-2-propan-2-ylpyrimidine-5-carboxylic acid?
The canonical SMILES for 4-methyl-6-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]-2-propan-2-ylpyrimidine-5-carboxylic acid is Cc1nc(CSc2nc(C(C)C)nc(C)c2C(=O)O)cs1.
What is the InChIKey of 4-methyl-6-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]-2-propan-2-ylpyrimidine-5-carboxylic acid?
The InChIKey is USNRPNNHWKJETL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3O2S2/c1-7(2)12-15-8(3)11(14(18)19)13(17-12)21-6-10-5-20-9(4)16-10/h5,7H,6H2,1-4H3,(H,18,19).
What are the key properties of 4-methyl-6-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]-2-propan-2-ylpyrimidine-5-carboxylic acid?
4-methyl-6-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]-2-propan-2-ylpyrimidine-5-carboxylic acid has a molecular weight of 323.44 g/mol, XLogP of 3.66, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-6-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]-2-propan-2-ylpyrimidine-5-carboxylic acid is sourced from PubChem (CID 43513942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).