3-(4-cyano-3-methyl-1,2-oxazol-5-yl)-1-(2,2-dimethoxyethyl)-1-methylurea

C11H16N4O4 — CID 70555654

IUPAC3-(4-cyano-3-methyl-1,2-oxazol-5-yl)-1-(2,2-dimethoxyethyl)-1-methylurea
SMILESCOC(CN(C)C(=O)Nc1onc(C)c1C#N)OC
InChIInChI=1S/C11H16N4O4/c1-7-8(5-12)10(19-14-7)13-11(16)15(2)6-9(17-3)18-4/h9H,6H2,1-4H3,(H,13,16)
InChIKeyYUALBHUEABVGDG-UHFFFAOYSA-N
MW268.27 g/mol
LogP0.94
Rot. Bonds5

About 3-(4-cyano-3-methyl-1,2-oxazol-5-yl)-1-(2,2-dimethoxyethyl)-1-methylurea

3-(4-cyano-3-methyl-1,2-oxazol-5-yl)-1-(2,2-dimethoxyethyl)-1-methylurea (PubChem CID 70555654) has the molecular formula C11H16N4O4 and a molecular weight of 268.27 g/mol. Its IUPAC name is 3-(4-cyano-3-methyl-1,2-oxazol-5-yl)-1-(2,2-dimethoxyethyl)-1-methylurea.

Molecular Properties

Compound Name3-(4-cyano-3-methyl-1,2-oxazol-5-yl)-1-(2,2-dimethoxyethyl)-1-methylurea
PubChem CID70555654
Molecular FormulaC11H16N4O4
Molecular Weight268.27 g/mol
Exact Mass268.12
IUPAC Name3-(4-cyano-3-methyl-1,2-oxazol-5-yl)-1-(2,2-dimethoxyethyl)-1-methylurea
SMILESCOC(CN(C)C(=O)Nc1onc(C)c1C#N)OC
InChIInChI=1S/C11H16N4O4/c1-7-8(5-12)10(19-14-7)13-11(16)15(2)6-9(17-3)18-4/h9H,6H2,1-4H3,(H,13,16)
InChIKeyYUALBHUEABVGDG-UHFFFAOYSA-N
XLogP0.94
TPSA100.62 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.27
LogP ≤ 50.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(4-cyano-3-methyl-1,2-oxazol-5-yl)-1-(2,2-dimethoxyethyl)-1-methylurea?
The IUPAC name of 3-(4-cyano-3-methyl-1,2-oxazol-5-yl)-1-(2,2-dimethoxyethyl)-1-methylurea (CID 70555654) is 3-(4-cyano-3-methyl-1,2-oxazol-5-yl)-1-(2,2-dimethoxyethyl)-1-methylurea.
What is the SMILES notation for 3-(4-cyano-3-methyl-1,2-oxazol-5-yl)-1-(2,2-dimethoxyethyl)-1-methylurea?
The canonical SMILES for 3-(4-cyano-3-methyl-1,2-oxazol-5-yl)-1-(2,2-dimethoxyethyl)-1-methylurea is COC(CN(C)C(=O)Nc1onc(C)c1C#N)OC.
What is the InChIKey of 3-(4-cyano-3-methyl-1,2-oxazol-5-yl)-1-(2,2-dimethoxyethyl)-1-methylurea?
The InChIKey is YUALBHUEABVGDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N4O4/c1-7-8(5-12)10(19-14-7)13-11(16)15(2)6-9(17-3)18-4/h9H,6H2,1-4H3,(H,13,16).
What are the key properties of 3-(4-cyano-3-methyl-1,2-oxazol-5-yl)-1-(2,2-dimethoxyethyl)-1-methylurea?
3-(4-cyano-3-methyl-1,2-oxazol-5-yl)-1-(2,2-dimethoxyethyl)-1-methylurea has a molecular weight of 268.27 g/mol, XLogP of 0.94, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-cyano-3-methyl-1,2-oxazol-5-yl)-1-(2,2-dimethoxyethyl)-1-methylurea is sourced from PubChem (CID 70555654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).