ethyl 5-methyl-2-methylsulfonylpyrimidine-4-carboxylate

C9H12N2O4S — CID 167884840

IUPACethyl 5-methyl-2-methylsulfonylpyrimidine-4-carboxylate
SMILESCCOC(=O)c1nc(S(C)(=O)=O)ncc1C
InChIInChI=1S/C9H12N2O4S/c1-4-15-8(12)7-6(2)5-10-9(11-7)16(3,13)14/h5H,4H2,1-3H3
InChIKeyNQHUVIOWNXYRNY-UHFFFAOYSA-N
MW244.27 g/mol
LogP0.37
Rot. Bonds3

About ethyl 5-methyl-2-methylsulfonylpyrimidine-4-carboxylate

ethyl 5-methyl-2-methylsulfonylpyrimidine-4-carboxylate (PubChem CID 167884840) has the molecular formula C9H12N2O4S and a molecular weight of 244.27 g/mol. Its IUPAC name is ethyl 5-methyl-2-methylsulfonylpyrimidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 5-methyl-2-methylsulfonylpyrimidine-4-carboxylate
PubChem CID167884840
Molecular FormulaC9H12N2O4S
Molecular Weight244.27 g/mol
Exact Mass244.05
IUPAC Nameethyl 5-methyl-2-methylsulfonylpyrimidine-4-carboxylate
SMILESCCOC(=O)c1nc(S(C)(=O)=O)ncc1C
InChIInChI=1S/C9H12N2O4S/c1-4-15-8(12)7-6(2)5-10-9(11-7)16(3,13)14/h5H,4H2,1-3H3
InChIKeyNQHUVIOWNXYRNY-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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Related Compounds

5-methyl-2-methylsulfonylpyrimidine-4-carboxamide
CID 147689446
ethyl 5-methyl-3-methylsulfonylpyridine-2-carboxylate
CID 59488726
ethyl 2-(4-hydroxyphenyl)-5-methylpyrimidine-4-carboxylate
CID 136932103
ethyl 5-methyl-2-(2-methylsulfanylethyl)pyrimidine-4-carboxylate
CID 165445033
ethyl 6-methyl-2-methylsulfonylpyrimidine-4-carboxylate
CID 155487640
ethyl 4-ethyl-1-(4-methoxy-2-methylsulfonylpyrimidin-5-yl)-5-propan-2-ylpyrazole-3-carboxylate
CID 123270439
ethyl 2-(5-fluoro-2-pyridinyl)-5-methylpyrimidine-4-carboxylate
CID 114244924
ethyl 5-methyl-2-methylsulfonyl-1H-imidazole-4-carboxylate
CID 69175733
(2,4-dimethylphenyl) 5-chloro-2-methylsulfonylpyrimidine-4-carboxylate
CID 18879949
ethyl 5-methyl-2-(phenylmethoxymethyl)pyrimidine-4-carboxylate
CID 165444834
ethyl 5-amino-3-methylpyridine-2-carboxylate
CID 118878054
diethyl 3,6-diaminopyrazine-2,5-dicarboxylate
CID 15404198

Frequently Asked Questions

What is the IUPAC name of ethyl 5-methyl-2-methylsulfonylpyrimidine-4-carboxylate?
The IUPAC name of ethyl 5-methyl-2-methylsulfonylpyrimidine-4-carboxylate (CID 167884840) is ethyl 5-methyl-2-methylsulfonylpyrimidine-4-carboxylate.
What is the SMILES notation for ethyl 5-methyl-2-methylsulfonylpyrimidine-4-carboxylate?
The canonical SMILES for ethyl 5-methyl-2-methylsulfonylpyrimidine-4-carboxylate is CCOC(=O)c1nc(S(C)(=O)=O)ncc1C.
What is the InChIKey of ethyl 5-methyl-2-methylsulfonylpyrimidine-4-carboxylate?
The InChIKey is NQHUVIOWNXYRNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N2O4S/c1-4-15-8(12)7-6(2)5-10-9(11-7)16(3,13)14/h5H,4H2,1-3H3.
What are the key properties of ethyl 5-methyl-2-methylsulfonylpyrimidine-4-carboxylate?
ethyl 5-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 5-methyl-2-methylsulfonylpyrimidine-4-carboxylate is sourced from PubChem (CID 167884840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).