aziridine;diethyl 2-methyl-4-sulfanylidene-1H-pyrimidine-5,6-dicarboxylate

C13H19N3O4S — CID 22756835

IUPACaziridine;diethyl 2-methyl-4-sulfanylidene-1H-pyrimidine-5,6-dicarboxylate
SMILESC1CN1.CCOC(=O)c1[nH]c(C)nc(=S)c1C(=O)OCC
InChIInChI=1S/C11H14N2O4S.C2H5N/c1-4-16-10(14)7-8(11(15)17-5-2)12-6(3)13-9(7)18;1-2-3-1/h4-5H2,1-3H3,(H,12,13,18);3H,1-2H2
InChIKeyGEKANQFXHXKVSY-UHFFFAOYSA-N
MW313.38 g/mol
LogP1.39
Rot. Bonds4

About aziridine;diethyl 2-methyl-4-sulfanylidene-1H-pyrimidine-5,6-dicarboxylate

aziridine;diethyl 2-methyl-4-sulfanylidene-1H-pyrimidine-5,6-dicarboxylate (PubChem CID 22756835) has the molecular formula C13H19N3O4S and a molecular weight of 313.38 g/mol. Its IUPAC name is aziridine;diethyl 2-methyl-4-sulfanylidene-1H-pyrimidine-5,6-dicarboxylate.

Molecular Properties

Compound Nameaziridine;diethyl 2-methyl-4-sulfanylidene-1H-pyrimidine-5,6-dicarboxylate
PubChem CID22756835
Molecular FormulaC13H19N3O4S
Molecular Weight313.38 g/mol
Exact Mass313.11
IUPAC Nameaziridine;diethyl 2-methyl-4-sulfanylidene-1H-pyrimidine-5,6-dicarboxylate
SMILESC1CN1.CCOC(=O)c1[nH]c(C)nc(=S)c1C(=O)OCC
InChIInChI=1S/C11H14N2O4S.C2H5N/c1-4-16-10(14)7-8(11(15)17-5-2)12-6(3)13-9(7)18;1-2-3-1/h4-5H2,1-3H3,(H,12,13,18);3H,1-2H2
InChIKeyGEKANQFXHXKVSY-UHFFFAOYSA-N
XLogP1.39
TPSA103.22 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.38
LogP ≤ 51.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

diethyl 2-sulfanylidene-1,3-dihydroimidazole-4,5-dicarboxylate
CID 4271345
ethyl 2,4-dimethyl-6-piperidin-4-ylpyrimidine-5-carboxylate
CID 140688887
ethyl 2-chloro-4,6-dimethylpyrimidine-5-carboxylate
CID 59868739
ethyl 2-(aminomethyl)-4,6-dimethylpyrimidine-5-carboxylate
CID 167715134
1-(2,6-dimethyl-4-sulfanylidene-1H-pyrimidin-5-yl)ethanone
CID 22110117
diethyl 3-bromo-5-[4-bromo-3,5-bis(ethoxycarbonyl)-1H-pyrrol-2-yl]-1H-pyrrole-2,4-dicarboxylate
CID 102360742
diethyl 5-[4-[3,5-bis(ethoxycarbonyl)-4-methyl-1H-pyrrol-2-yl]-4-oxobutanoyl]-3-methyl-1H-pyrrole-2,4-dicarboxylate
CID 5079460
ethyl 2-methyl-5-(2-methylcyclopropyl)-1H-imidazole-4-carboxylate
CID 46941558
ethyl 3-(cyclopropanecarbonyl)-4,5-dimethyl-1H-pyrrole-2-carboxylate
CID 13349846
ethyl 5-hydroxy-2-methyl-6-oxo-1H-pyrimidine-4-carboxylate
CID 136655437
diethyl 2,5-bis(3-ethoxy-3-oxopropanoyl)-1H-pyrrole-3,4-dicarboxylate
CID 134831153
tetraethyl 1,4-dihydropyrazine-2,3,5,6-tetracarboxylate
CID 154144676

Frequently Asked Questions

What is the IUPAC name of aziridine;diethyl 2-methyl-4-sulfanylidene-1H-pyrimidine-5,6-dicarboxylate?
The IUPAC name of aziridine;diethyl 2-methyl-4-sulfanylidene-1H-pyrimidine-5,6-dicarboxylate (CID 22756835) is aziridine;diethyl 2-methyl-4-sulfanylidene-1H-pyrimidine-5,6-dicarboxylate.
What is the SMILES notation for aziridine;diethyl 2-methyl-4-sulfanylidene-1H-pyrimidine-5,6-dicarboxylate?
The canonical SMILES for aziridine;diethyl 2-methyl-4-sulfanylidene-1H-pyrimidine-5,6-dicarboxylate is C1CN1.CCOC(=O)c1[nH]c(C)nc(=S)c1C(=O)OCC.
What is the InChIKey of aziridine;diethyl 2-methyl-4-sulfanylidene-1H-pyrimidine-5,6-dicarboxylate?
The InChIKey is GEKANQFXHXKVSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N2O4S.C2H5N/c1-4-16-10(14)7-8(11(15)17-5-2)12-6(3)13-9(7)18;1-2-3-1/h4-5H2,1-3H3,(H,12,13,18);3H,1-2H2.
What are the key properties of aziridine;diethyl 2-methyl-4-sulfanylidene-1H-pyrimidine-5,6-dicarboxylate?
aziridine;diethyl 2-methyl-4-sulfanylidene-1H-pyrimidine-5,6-dicarboxylate has a molecular weight of 313.38 g/mol, XLogP of 1.39, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for aziridine;diethyl 2-methyl-4-sulfanylidene-1H-pyrimidine-5,6-dicarboxylate is sourced from PubChem (CID 22756835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).