ethyl 6-methyl-2-methylsulfanylpyrimidine-4-carboxylate

C9H12N2O2S — CID 69277954

IUPACethyl 6-methyl-2-methylsulfanylpyrimidine-4-carboxylate
SMILESCCOC(=O)c1cc(C)nc(SC)n1
InChIInChI=1S/C9H12N2O2S/c1-4-13-8(12)7-5-6(2)10-9(11-7)14-3/h5H,4H2,1-3H3
InChIKeyYBTPSFHTOWKBKM-UHFFFAOYSA-N
MW212.27 g/mol
LogP1.68
Rot. Bonds3

About ethyl 6-methyl-2-methylsulfanylpyrimidine-4-carboxylate

ethyl 6-methyl-2-methylsulfanylpyrimidine-4-carboxylate (PubChem CID 69277954) has the molecular formula C9H12N2O2S and a molecular weight of 212.27 g/mol. Its IUPAC name is ethyl 6-methyl-2-methylsulfanylpyrimidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 6-methyl-2-methylsulfanylpyrimidine-4-carboxylate
PubChem CID69277954
Molecular FormulaC9H12N2O2S
Molecular Weight212.27 g/mol
Exact Mass212.06
IUPAC Nameethyl 6-methyl-2-methylsulfanylpyrimidine-4-carboxylate
SMILESCCOC(=O)c1cc(C)nc(SC)n1
InChIInChI=1S/C9H12N2O2S/c1-4-13-8(12)7-5-6(2)10-9(11-7)14-3/h5H,4H2,1-3H3
InChIKeyYBTPSFHTOWKBKM-UHFFFAOYSA-N
XLogP1.68
TPSA52.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.27
LogP ≤ 51.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 6-methyl-2-methylsulfanylpyrimidine-4-carboxylate?
The IUPAC name of ethyl 6-methyl-2-methylsulfanylpyrimidine-4-carboxylate (CID 69277954) is ethyl 6-methyl-2-methylsulfanylpyrimidine-4-carboxylate.
What is the SMILES notation for ethyl 6-methyl-2-methylsulfanylpyrimidine-4-carboxylate?
The canonical SMILES for ethyl 6-methyl-2-methylsulfanylpyrimidine-4-carboxylate is CCOC(=O)c1cc(C)nc(SC)n1.
What is the InChIKey of ethyl 6-methyl-2-methylsulfanylpyrimidine-4-carboxylate?
The InChIKey is YBTPSFHTOWKBKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N2O2S/c1-4-13-8(12)7-5-6(2)10-9(11-7)14-3/h5H,4H2,1-3H3.
What are the key properties of ethyl 6-methyl-2-methylsulfanylpyrimidine-4-carboxylate?
ethyl 6-methyl-2-methylsulfanylpyrimidine-4-carboxylate has a molecular weight of 212.27 g/mol, XLogP of 1.68, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-methyl-2-methylsulfanylpyrimidine-4-carboxylate is sourced from PubChem (CID 69277954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).