1-(4-ethoxy-6-methoxy-2-methylpyrimidin-5-yl)-1-sulfanylurea

C9H14N4O3S — CID 57005361

IUPAC1-(4-ethoxy-6-methoxy-2-methylpyrimidin-5-yl)-1-sulfanylurea
SMILESCCOc1nc(C)nc(OC)c1N(S)C(N)=O
InChIInChI=1S/C9H14N4O3S/c1-4-16-8-6(13(17)9(10)14)7(15-3)11-5(2)12-8/h17H,4H2,1-3H3,(H2,10,14)
InChIKeyOKKBZSAXOBOYCY-UHFFFAOYSA-N
MW258.30 g/mol
LogP0.92
Rot. Bonds4

About 1-(4-ethoxy-6-methoxy-2-methylpyrimidin-5-yl)-1-sulfanylurea

1-(4-ethoxy-6-methoxy-2-methylpyrimidin-5-yl)-1-sulfanylurea (PubChem CID 57005361) has the molecular formula C9H14N4O3S and a molecular weight of 258.30 g/mol. Its IUPAC name is 1-(4-ethoxy-6-methoxy-2-methylpyrimidin-5-yl)-1-sulfanylurea.

Molecular Properties

Compound Name1-(4-ethoxy-6-methoxy-2-methylpyrimidin-5-yl)-1-sulfanylurea
PubChem CID57005361
Molecular FormulaC9H14N4O3S
Molecular Weight258.30 g/mol
Exact Mass258.08
IUPAC Name1-(4-ethoxy-6-methoxy-2-methylpyrimidin-5-yl)-1-sulfanylurea
SMILESCCOc1nc(C)nc(OC)c1N(S)C(N)=O
InChIInChI=1S/C9H14N4O3S/c1-4-16-8-6(13(17)9(10)14)7(15-3)11-5(2)12-8/h17H,4H2,1-3H3,(H2,10,14)
InChIKeyOKKBZSAXOBOYCY-UHFFFAOYSA-N
XLogP0.92
TPSA90.57 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.30
LogP ≤ 50.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(4-ethoxy-6-methoxy-2-methylpyrimidin-5-yl)-1-sulfanylurea?
The IUPAC name of 1-(4-ethoxy-6-methoxy-2-methylpyrimidin-5-yl)-1-sulfanylurea (CID 57005361) is 1-(4-ethoxy-6-methoxy-2-methylpyrimidin-5-yl)-1-sulfanylurea.
What is the SMILES notation for 1-(4-ethoxy-6-methoxy-2-methylpyrimidin-5-yl)-1-sulfanylurea?
The canonical SMILES for 1-(4-ethoxy-6-methoxy-2-methylpyrimidin-5-yl)-1-sulfanylurea is CCOc1nc(C)nc(OC)c1N(S)C(N)=O.
What is the InChIKey of 1-(4-ethoxy-6-methoxy-2-methylpyrimidin-5-yl)-1-sulfanylurea?
The InChIKey is OKKBZSAXOBOYCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N4O3S/c1-4-16-8-6(13(17)9(10)14)7(15-3)11-5(2)12-8/h17H,4H2,1-3H3,(H2,10,14).
What are the key properties of 1-(4-ethoxy-6-methoxy-2-methylpyrimidin-5-yl)-1-sulfanylurea?
1-(4-ethoxy-6-methoxy-2-methylpyrimidin-5-yl)-1-sulfanylurea has a molecular weight of 258.30 g/mol, XLogP of 0.92, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-ethoxy-6-methoxy-2-methylpyrimidin-5-yl)-1-sulfanylurea is sourced from PubChem (CID 57005361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).