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

C15H21N3O4 — CID 67960619

IUPACtert-butyl 2-cyano-2-(4,6-diethoxypyrimidin-2-yl)acetate
SMILESCCOc1cc(OCC)nc(C(C#N)C(=O)OC(C)(C)C)n1
InChIInChI=1S/C15H21N3O4/c1-6-20-11-8-12(21-7-2)18-13(17-11)10(9-16)14(19)22-15(3,4)5/h8,10H,6-7H2,1-5H3
InChIKeyCRQQCTFZUIBJBF-UHFFFAOYSA-N
MW307.35 g/mol
LogP2.22
Rot. Bonds6

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

tert-butyl 2-cyano-2-(4,6-diethoxypyrimidin-2-yl)acetate (PubChem CID 67960619) has the molecular formula C15H21N3O4 and a molecular weight of 307.35 g/mol. Its IUPAC name is tert-butyl 2-cyano-2-(4,6-diethoxypyrimidin-2-yl)acetate.

Molecular Properties

Compound Nametert-butyl 2-cyano-2-(4,6-diethoxypyrimidin-2-yl)acetate
PubChem CID67960619
Molecular FormulaC15H21N3O4
Molecular Weight307.35 g/mol
Exact Mass307.15
IUPAC Nametert-butyl 2-cyano-2-(4,6-diethoxypyrimidin-2-yl)acetate
SMILESCCOc1cc(OCC)nc(C(C#N)C(=O)OC(C)(C)C)n1
InChIInChI=1S/C15H21N3O4/c1-6-20-11-8-12(21-7-2)18-13(17-11)10(9-16)14(19)22-15(3,4)5/h8,10H,6-7H2,1-5H3
InChIKeyCRQQCTFZUIBJBF-UHFFFAOYSA-N
XLogP2.22
TPSA94.33 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.35
LogP ≤ 52.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

tert-butyl 2-cyano-2-(4,6-dicyclohexyloxypyrimidin-2-yl)acetate
CID 67959271
ethyl 2-cyano-2-(4,6-dimethylpyrimidin-2-yl)acetate
CID 12915491
tert-butyl 2-(3-chloropyrazin-2-yl)-2-cyanoacetate
CID 53419948
tert-butyl 2-cyano-2-(3,5-dichloro-2-pyridinyl)acetate
CID 121014992
tert-butyl 2-cyano-2-(5-ethylsulfanyl-2-pyridinyl)acetate
CID 122704027
tert-butyl 2-(2-chloropyrimidin-4-yl)-2-cyanoacetate
CID 122714783
tert-butyl 2-cyano-2-[4-(trifluoromethyl)pyrimidin-2-yl]acetate;2-chloro-4-(trifluoromethyl)pyrimidine
CID 159300672
ethyl 4-[1-cyano-2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2,3,5-trifluorobenzoate
CID 10337480
tert-butyl 2-(6-chloro-5-methoxypyrimidin-4-yl)-2-cyanoacetate
CID 168931987
tert-butyl 2-(6-chloropyridazin-3-yl)-2-cyanoacetate
CID 171366741
tert-butyl 2-cyano-2-([1,3]thiazolo[5,4-b]pyridin-2-yl)acetate
CID 122163837
tert-butyl (2S)-2-cyano-2-(5-nitro-2-pyridinyl)acetate
CID 86314184

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-cyano-2-(4,6-diethoxypyrimidin-2-yl)acetate?
The IUPAC name of tert-butyl 2-cyano-2-(4,6-diethoxypyrimidin-2-yl)acetate (CID 67960619) is tert-butyl 2-cyano-2-(4,6-diethoxypyrimidin-2-yl)acetate.
What is the SMILES notation for tert-butyl 2-cyano-2-(4,6-diethoxypyrimidin-2-yl)acetate?
The canonical SMILES for tert-butyl 2-cyano-2-(4,6-diethoxypyrimidin-2-yl)acetate is CCOc1cc(OCC)nc(C(C#N)C(=O)OC(C)(C)C)n1.
What is the InChIKey of tert-butyl 2-cyano-2-(4,6-diethoxypyrimidin-2-yl)acetate?
The InChIKey is CRQQCTFZUIBJBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N3O4/c1-6-20-11-8-12(21-7-2)18-13(17-11)10(9-16)14(19)22-15(3,4)5/h8,10H,6-7H2,1-5H3.
What are the key properties of tert-butyl 2-cyano-2-(4,6-diethoxypyrimidin-2-yl)acetate?
tert-butyl 2-cyano-2-(4,6-diethoxypyrimidin-2-yl)acetate has a molecular weight of 307.35 g/mol, XLogP of 2.22, 6 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-diethoxypyrimidin-2-yl)acetate is sourced from PubChem (CID 67960619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).