ethyl 2-(6-morpholin-4-yl-4-sulfanylidene-1H-pyrimidin-2-yl)acetate

C12H17N3O3S — CID 57405462

IUPACethyl 2-(6-morpholin-4-yl-4-sulfanylidene-1H-pyrimidin-2-yl)acetate
SMILESCCOC(=O)Cc1nc(=S)cc(N2CCOCC2)[nH]1
InChIInChI=1S/C12H17N3O3S/c1-2-18-12(16)7-9-13-10(8-11(19)14-9)15-3-5-17-6-4-15/h8H,2-7H2,1H3,(H,13,14,19)
InChIKeyUEKBXJDUYOBAKQ-UHFFFAOYSA-N
MW283.35 g/mol
LogP1.08
Rot. Bonds4

About ethyl 2-(6-morpholin-4-yl-4-sulfanylidene-1H-pyrimidin-2-yl)acetate

ethyl 2-(6-morpholin-4-yl-4-sulfanylidene-1H-pyrimidin-2-yl)acetate (PubChem CID 57405462) has the molecular formula C12H17N3O3S and a molecular weight of 283.35 g/mol. Its IUPAC name is ethyl 2-(6-morpholin-4-yl-4-sulfanylidene-1H-pyrimidin-2-yl)acetate.

Molecular Properties

Compound Nameethyl 2-(6-morpholin-4-yl-4-sulfanylidene-1H-pyrimidin-2-yl)acetate
PubChem CID57405462
Molecular FormulaC12H17N3O3S
Molecular Weight283.35 g/mol
Exact Mass283.10
IUPAC Nameethyl 2-(6-morpholin-4-yl-4-sulfanylidene-1H-pyrimidin-2-yl)acetate
SMILESCCOC(=O)Cc1nc(=S)cc(N2CCOCC2)[nH]1
InChIInChI=1S/C12H17N3O3S/c1-2-18-12(16)7-9-13-10(8-11(19)14-9)15-3-5-17-6-4-15/h8H,2-7H2,1H3,(H,13,14,19)
InChIKeyUEKBXJDUYOBAKQ-UHFFFAOYSA-N
XLogP1.08
TPSA67.45 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.35
LogP ≤ 51.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-(6-morpholin-4-yl-4-sulfanylidene-1H-pyrimidin-2-yl)acetate?
The IUPAC name of ethyl 2-(6-morpholin-4-yl-4-sulfanylidene-1H-pyrimidin-2-yl)acetate (CID 57405462) is ethyl 2-(6-morpholin-4-yl-4-sulfanylidene-1H-pyrimidin-2-yl)acetate.
What is the SMILES notation for ethyl 2-(6-morpholin-4-yl-4-sulfanylidene-1H-pyrimidin-2-yl)acetate?
The canonical SMILES for ethyl 2-(6-morpholin-4-yl-4-sulfanylidene-1H-pyrimidin-2-yl)acetate is CCOC(=O)Cc1nc(=S)cc(N2CCOCC2)[nH]1.
What is the InChIKey of ethyl 2-(6-morpholin-4-yl-4-sulfanylidene-1H-pyrimidin-2-yl)acetate?
The InChIKey is UEKBXJDUYOBAKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O3S/c1-2-18-12(16)7-9-13-10(8-11(19)14-9)15-3-5-17-6-4-15/h8H,2-7H2,1H3,(H,13,14,19).
What are the key properties of ethyl 2-(6-morpholin-4-yl-4-sulfanylidene-1H-pyrimidin-2-yl)acetate?
ethyl 2-(6-morpholin-4-yl-4-sulfanylidene-1H-pyrimidin-2-yl)acetate has a molecular weight of 283.35 g/mol, XLogP of 1.08, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(6-morpholin-4-yl-4-sulfanylidene-1H-pyrimidin-2-yl)acetate is sourced from PubChem (CID 57405462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).