ethyl 6-methyl-2-methylsulfonylpyrimidine-4-carboxylate

C9H12N2O4S — CID 155487640

IUPACethyl 6-methyl-2-methylsulfonylpyrimidine-4-carboxylate
SMILESCCOC(=O)c1cc(C)nc(S(C)(=O)=O)n1
InChIInChI=1S/C9H12N2O4S/c1-4-15-8(12)7-5-6(2)10-9(11-7)16(3,13)14/h5H,4H2,1-3H3
InChIKeyHTTOREIQPAVBIW-UHFFFAOYSA-N
MW244.27 g/mol
LogP0.37
Rot. Bonds3

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

ethyl 6-methyl-2-methylsulfonylpyrimidine-4-carboxylate (PubChem CID 155487640) has the molecular formula C9H12N2O4S and a molecular weight of 244.27 g/mol. Its IUPAC name is ethyl 6-methyl-2-methylsulfonylpyrimidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 6-methyl-2-methylsulfonylpyrimidine-4-carboxylate
PubChem CID155487640
Molecular FormulaC9H12N2O4S
Molecular Weight244.27 g/mol
Exact Mass244.05
IUPAC Nameethyl 6-methyl-2-methylsulfonylpyrimidine-4-carboxylate
SMILESCCOC(=O)c1cc(C)nc(S(C)(=O)=O)n1
InChIInChI=1S/C9H12N2O4S/c1-4-15-8(12)7-5-6(2)10-9(11-7)16(3,13)14/h5H,4H2,1-3H3
InChIKeyHTTOREIQPAVBIW-UHFFFAOYSA-N
XLogP0.37
TPSA86.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.27
LogP ≤ 50.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 6-methyl-2-methylsulfonylpyrimidine-4-carboxylate?
The IUPAC name of ethyl 6-methyl-2-methylsulfonylpyrimidine-4-carboxylate (CID 155487640) is ethyl 6-methyl-2-methylsulfonylpyrimidine-4-carboxylate.
What is the SMILES notation for ethyl 6-methyl-2-methylsulfonylpyrimidine-4-carboxylate?
The canonical SMILES for ethyl 6-methyl-2-methylsulfonylpyrimidine-4-carboxylate is CCOC(=O)c1cc(C)nc(S(C)(=O)=O)n1.
What is the InChIKey of ethyl 6-methyl-2-methylsulfonylpyrimidine-4-carboxylate?
The InChIKey is HTTOREIQPAVBIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N2O4S/c1-4-15-8(12)7-5-6(2)10-9(11-7)16(3,13)14/h5H,4H2,1-3H3.
What are the key properties of ethyl 6-methyl-2-methylsulfonylpyrimidine-4-carboxylate?
ethyl 6-methyl-2-methylsulfonylpyrimidine-4-carboxylate has a molecular weight of 244.27 g/mol, XLogP of 0.37, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-methyl-2-methylsulfonylpyrimidine-4-carboxylate is sourced from PubChem (CID 155487640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).