ethyl 2-(1-methylsulfonylethyl)-4-propylpyrimidine-5-carboxylate

C13H20N2O4S — CID 102972679

IUPACethyl 2-(1-methylsulfonylethyl)-4-propylpyrimidine-5-carboxylate
SMILESCCCc1nc(C(C)S(C)(=O)=O)ncc1C(=O)OCC
InChIInChI=1S/C13H20N2O4S/c1-5-7-11-10(13(16)19-6-2)8-14-12(15-11)9(3)20(4,17)18/h8-9H,5-7H2,1-4H3
InChIKeyIPPLGTSIZIIVAF-UHFFFAOYSA-N
MW300.38 g/mol
LogP1.71
Rot. Bonds6

About ethyl 2-(1-methylsulfonylethyl)-4-propylpyrimidine-5-carboxylate

ethyl 2-(1-methylsulfonylethyl)-4-propylpyrimidine-5-carboxylate (PubChem CID 102972679) has the molecular formula C13H20N2O4S and a molecular weight of 300.38 g/mol. Its IUPAC name is ethyl 2-(1-methylsulfonylethyl)-4-propylpyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 2-(1-methylsulfonylethyl)-4-propylpyrimidine-5-carboxylate
PubChem CID102972679
Molecular FormulaC13H20N2O4S
Molecular Weight300.38 g/mol
Exact Mass300.11
IUPAC Nameethyl 2-(1-methylsulfonylethyl)-4-propylpyrimidine-5-carboxylate
SMILESCCCc1nc(C(C)S(C)(=O)=O)ncc1C(=O)OCC
InChIInChI=1S/C13H20N2O4S/c1-5-7-11-10(13(16)19-6-2)8-14-12(15-11)9(3)20(4,17)18/h8-9H,5-7H2,1-4H3
InChIKeyIPPLGTSIZIIVAF-UHFFFAOYSA-N
XLogP1.71
TPSA86.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.38
LogP ≤ 51.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl 2-(1-methoxy-2-methylpropyl)-4-propylpyrimidine-5-carboxylate
CID 102972651
ethyl 2-(2-methoxypropyl)-4-propylpyrimidine-5-carboxylate
CID 102972748
ethyl 2-[2-(dimethylamino)ethyl]-4-propylpyrimidine-5-carboxylate
CID 102972759
ethyl 4-(chloromethyl)-2-(1-methoxyethyl)pyrimidine-5-carboxylate
CID 102973323
ethyl 2-propyl-6-pyrazin-2-ylpyridine-3-carboxylate
CID 116533107
ethyl 2-(5-bromo-2-pyridinyl)-4-propylpyrimidine-5-carboxylate
CID 102972749
ethyl 2-(1-methylpyrazol-4-yl)-4-propylpyrimidine-5-carboxylate
CID 102972665
ethyl 2-(4-chlorophenyl)-4-propylpyrimidine-5-carboxylate
CID 102972636
ethyl 2,4-di(propan-2-yl)pyrimidine-5-carboxylate
CID 22831820
ethyl 2-[cyclopropyl(ethoxy)methyl]-4-ethylpyrimidine-5-carboxylate
CID 102972887
ethyl 4-(chloromethyl)-2-(1-ethoxypropyl)pyrimidine-5-carboxylate
CID 102973408
ethyl 4-ethyl-2-(3-methylbutyl)pyrimidine-5-carboxylate
CID 102972892

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(1-methylsulfonylethyl)-4-propylpyrimidine-5-carboxylate?
The IUPAC name of ethyl 2-(1-methylsulfonylethyl)-4-propylpyrimidine-5-carboxylate (CID 102972679) is ethyl 2-(1-methylsulfonylethyl)-4-propylpyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 2-(1-methylsulfonylethyl)-4-propylpyrimidine-5-carboxylate?
The canonical SMILES for ethyl 2-(1-methylsulfonylethyl)-4-propylpyrimidine-5-carboxylate is CCCc1nc(C(C)S(C)(=O)=O)ncc1C(=O)OCC.
What is the InChIKey of ethyl 2-(1-methylsulfonylethyl)-4-propylpyrimidine-5-carboxylate?
The InChIKey is IPPLGTSIZIIVAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O4S/c1-5-7-11-10(13(16)19-6-2)8-14-12(15-11)9(3)20(4,17)18/h8-9H,5-7H2,1-4H3.
What are the key properties of ethyl 2-(1-methylsulfonylethyl)-4-propylpyrimidine-5-carboxylate?
ethyl 2-(1-methylsulfonylethyl)-4-propylpyrimidine-5-carboxylate has a molecular weight of 300.38 g/mol, XLogP of 1.71, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(1-methylsulfonylethyl)-4-propylpyrimidine-5-carboxylate is sourced from PubChem (CID 102972679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).