diethyl 2-[cyano-(4,6-dimethylpyrimidin-2-yl)amino]propanedioate

C14H18N4O4 — CID 2215050

IUPACdiethyl 2-[cyano-(4,6-dimethylpyrimidin-2-yl)amino]propanedioate
SMILESCCOC(=O)C(C(=O)OCC)N(C#N)c1nc(C)cc(C)n1
InChIInChI=1S/C14H18N4O4/c1-5-21-12(19)11(13(20)22-6-2)18(8-15)14-16-9(3)7-10(4)17-14/h7,11H,5-6H2,1-4H3
InChIKeyMVTLLJNVWBPCEY-UHFFFAOYSA-N
MW306.32 g/mol
LogP0.88
Rot. Bonds6

About diethyl 2-[cyano-(4,6-dimethylpyrimidin-2-yl)amino]propanedioate

diethyl 2-[cyano-(4,6-dimethylpyrimidin-2-yl)amino]propanedioate (PubChem CID 2215050) has the molecular formula C14H18N4O4 and a molecular weight of 306.32 g/mol. Its IUPAC name is diethyl 2-[cyano-(4,6-dimethylpyrimidin-2-yl)amino]propanedioate.

Molecular Properties

Compound Namediethyl 2-[cyano-(4,6-dimethylpyrimidin-2-yl)amino]propanedioate
PubChem CID2215050
Molecular FormulaC14H18N4O4
Molecular Weight306.32 g/mol
Exact Mass306.13
IUPAC Namediethyl 2-[cyano-(4,6-dimethylpyrimidin-2-yl)amino]propanedioate
SMILESCCOC(=O)C(C(=O)OCC)N(C#N)c1nc(C)cc(C)n1
InChIInChI=1S/C14H18N4O4/c1-5-21-12(19)11(13(20)22-6-2)18(8-15)14-16-9(3)7-10(4)17-14/h7,11H,5-6H2,1-4H3
InChIKeyMVTLLJNVWBPCEY-UHFFFAOYSA-N
XLogP0.88
TPSA105.41 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.32
LogP ≤ 50.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'enamine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of diethyl 2-[cyano-(4,6-dimethylpyrimidin-2-yl)amino]propanedioate?
The IUPAC name of diethyl 2-[cyano-(4,6-dimethylpyrimidin-2-yl)amino]propanedioate (CID 2215050) is diethyl 2-[cyano-(4,6-dimethylpyrimidin-2-yl)amino]propanedioate.
What is the SMILES notation for diethyl 2-[cyano-(4,6-dimethylpyrimidin-2-yl)amino]propanedioate?
The canonical SMILES for diethyl 2-[cyano-(4,6-dimethylpyrimidin-2-yl)amino]propanedioate is CCOC(=O)C(C(=O)OCC)N(C#N)c1nc(C)cc(C)n1.
What is the InChIKey of diethyl 2-[cyano-(4,6-dimethylpyrimidin-2-yl)amino]propanedioate?
The InChIKey is MVTLLJNVWBPCEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N4O4/c1-5-21-12(19)11(13(20)22-6-2)18(8-15)14-16-9(3)7-10(4)17-14/h7,11H,5-6H2,1-4H3.
What are the key properties of diethyl 2-[cyano-(4,6-dimethylpyrimidin-2-yl)amino]propanedioate?
diethyl 2-[cyano-(4,6-dimethylpyrimidin-2-yl)amino]propanedioate has a molecular weight of 306.32 g/mol, XLogP of 0.88, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-[cyano-(4,6-dimethylpyrimidin-2-yl)amino]propanedioate is sourced from PubChem (CID 2215050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).