tert-butyl 2-cyano-2-(4,6-dimethoxypyrimidin-2-yl)acetate

C13H17N3O4 — CID 67959054

IUPACtert-butyl 2-cyano-2-(4,6-dimethoxypyrimidin-2-yl)acetate
SMILESCOc1cc(OC)nc(C(C#N)C(=O)OC(C)(C)C)n1
InChIInChI=1S/C13H17N3O4/c1-13(2,3)20-12(17)8(7-14)11-15-9(18-4)6-10(16-11)19-5/h6,8H,1-5H3
InChIKeyUAJMWKLWAVQIHI-UHFFFAOYSA-N
MW279.30 g/mol
LogP1.44
Rot. Bonds4

About tert-butyl 2-cyano-2-(4,6-dimethoxypyrimidin-2-yl)acetate

tert-butyl 2-cyano-2-(4,6-dimethoxypyrimidin-2-yl)acetate (PubChem CID 67959054) has the molecular formula C13H17N3O4 and a molecular weight of 279.30 g/mol. Its IUPAC name is tert-butyl 2-cyano-2-(4,6-dimethoxypyrimidin-2-yl)acetate.

Molecular Properties

Compound Nametert-butyl 2-cyano-2-(4,6-dimethoxypyrimidin-2-yl)acetate
PubChem CID67959054
Molecular FormulaC13H17N3O4
Molecular Weight279.30 g/mol
Exact Mass279.12
IUPAC Nametert-butyl 2-cyano-2-(4,6-dimethoxypyrimidin-2-yl)acetate
SMILESCOc1cc(OC)nc(C(C#N)C(=O)OC(C)(C)C)n1
InChIInChI=1S/C13H17N3O4/c1-13(2,3)20-12(17)8(7-14)11-15-9(18-4)6-10(16-11)19-5/h6,8H,1-5H3
InChIKeyUAJMWKLWAVQIHI-UHFFFAOYSA-N
XLogP1.44
TPSA94.33 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.30
LogP ≤ 51.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

4,6-Dimethoxypyrimidine-2-carbonitrile
CID 21466113
1-(4,6-Dimethoxypyrimidin-2-yl)propan-2-one
CID 11264052
3-(4,6-Dimethoxypyrimidin-2-yl)propanoic acid
CID 2736220
Ethyl 4,6-dimethoxypyrimidine-2-carboxylate
CID 4449183
2-(4,6-Dimethoxypyrimidin-2-yl)acetic acid
CID 12420755
2-(4,6-Dimethoxypyrimidine-2-yl)acetonitrile
CID 14580674
Ethyl 2-(4,6-dimethoxypyrimidin-2-yl)-2-fluoro-3-methylbutanoate
CID 22420759
Ethyl 2-fluoro-2-(4,6-dimethoxypyrimidin-2-yl)acetate
CID 22420763
Methyl 2-fluoro-3-methyl-2-(4,6-dimethoxypyrimidin-2yl)butanoate
CID 22420766
2-Fluoro-3-methyl-2(4,6-dimethoxypyrimidin-2-yl) butanoic acid
CID 53968628
Methyl 3-(4,6-dimethoxypyrimidin-2-yl)propanoate
CID 4252883
Methyl 2-(4,6-dimethoxypyrimidin-2-yl)acetate
CID 10921798

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-cyano-2-(4,6-dimethoxypyrimidin-2-yl)acetate?
The IUPAC name of tert-butyl 2-cyano-2-(4,6-dimethoxypyrimidin-2-yl)acetate (CID 67959054) is tert-butyl 2-cyano-2-(4,6-dimethoxypyrimidin-2-yl)acetate.
What is the SMILES notation for tert-butyl 2-cyano-2-(4,6-dimethoxypyrimidin-2-yl)acetate?
The canonical SMILES for tert-butyl 2-cyano-2-(4,6-dimethoxypyrimidin-2-yl)acetate is COc1cc(OC)nc(C(C#N)C(=O)OC(C)(C)C)n1.
What is the InChIKey of tert-butyl 2-cyano-2-(4,6-dimethoxypyrimidin-2-yl)acetate?
The InChIKey is UAJMWKLWAVQIHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O4/c1-13(2,3)20-12(17)8(7-14)11-15-9(18-4)6-10(16-11)19-5/h6,8H,1-5H3.
What are the key properties of tert-butyl 2-cyano-2-(4,6-dimethoxypyrimidin-2-yl)acetate?
tert-butyl 2-cyano-2-(4,6-dimethoxypyrimidin-2-yl)acetate has a molecular weight of 279.30 g/mol, XLogP of 1.44, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-cyano-2-(4,6-dimethoxypyrimidin-2-yl)acetate is sourced from PubChem (CID 67959054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).