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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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).