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

C23H33N3O4 — CID 67959271

IUPACtert-butyl 2-cyano-2-(4,6-dicyclohexyloxypyrimidin-2-yl)acetate
SMILESCC(C)(C)OC(=O)C(C#N)c1nc(OC2CCCCC2)cc(OC2CCCCC2)n1
InChIInChI=1S/C23H33N3O4/c1-23(2,3)30-22(27)18(15-24)21-25-19(28-16-10-6-4-7-11-16)14-20(26-21)29-17-12-8-5-9-13-17/h14,16-18H,4-13H2,1-3H3
InChIKeyXVAVBJBHBVINCI-UHFFFAOYSA-N
MW415.53 g/mol
LogP4.85
Rot. Bonds6

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

tert-butyl 2-cyano-2-(4,6-dicyclohexyloxypyrimidin-2-yl)acetate (PubChem CID 67959271) has the molecular formula C23H33N3O4 and a molecular weight of 415.53 g/mol. Its IUPAC name is tert-butyl 2-cyano-2-(4,6-dicyclohexyloxypyrimidin-2-yl)acetate.

Molecular Properties

Compound Nametert-butyl 2-cyano-2-(4,6-dicyclohexyloxypyrimidin-2-yl)acetate
PubChem CID67959271
Molecular FormulaC23H33N3O4
Molecular Weight415.53 g/mol
Exact Mass415.25
IUPAC Nametert-butyl 2-cyano-2-(4,6-dicyclohexyloxypyrimidin-2-yl)acetate
SMILESCC(C)(C)OC(=O)C(C#N)c1nc(OC2CCCCC2)cc(OC2CCCCC2)n1
InChIInChI=1S/C23H33N3O4/c1-23(2,3)30-22(27)18(15-24)21-25-19(28-16-10-6-4-7-11-16)14-20(26-21)29-17-12-8-5-9-13-17/h14,16-18H,4-13H2,1-3H3
InChIKeyXVAVBJBHBVINCI-UHFFFAOYSA-N
XLogP4.85
TPSA94.33 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.53
LogP ≤ 54.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-cyano-2-(4,6-dicyclohexyloxypyrimidin-2-yl)acetate?
The IUPAC name of tert-butyl 2-cyano-2-(4,6-dicyclohexyloxypyrimidin-2-yl)acetate (CID 67959271) is tert-butyl 2-cyano-2-(4,6-dicyclohexyloxypyrimidin-2-yl)acetate.
What is the SMILES notation for tert-butyl 2-cyano-2-(4,6-dicyclohexyloxypyrimidin-2-yl)acetate?
The canonical SMILES for tert-butyl 2-cyano-2-(4,6-dicyclohexyloxypyrimidin-2-yl)acetate is CC(C)(C)OC(=O)C(C#N)c1nc(OC2CCCCC2)cc(OC2CCCCC2)n1.
What is the InChIKey of tert-butyl 2-cyano-2-(4,6-dicyclohexyloxypyrimidin-2-yl)acetate?
The InChIKey is XVAVBJBHBVINCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H33N3O4/c1-23(2,3)30-22(27)18(15-24)21-25-19(28-16-10-6-4-7-11-16)14-20(26-21)29-17-12-8-5-9-13-17/h14,16-18H,4-13H2,1-3H3.
What are the key properties of tert-butyl 2-cyano-2-(4,6-dicyclohexyloxypyrimidin-2-yl)acetate?
tert-butyl 2-cyano-2-(4,6-dicyclohexyloxypyrimidin-2-yl)acetate has a molecular weight of 415.53 g/mol, XLogP of 4.85, 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-dicyclohexyloxypyrimidin-2-yl)acetate is sourced from PubChem (CID 67959271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).