2-[4-[2-[4-(2,6-ditert-butylpyrimidin-4-yl)piperazin-1-yl]ethyl]cyclohexyl]-2-ethoxyacetamide

C28H49N5O2 — CID 90943462

IUPAC2-[4-[2-[4-(2,6-ditert-butylpyrimidin-4-yl)piperazin-1-yl]ethyl]cyclohexyl]-2-ethoxyacetamide
SMILESCCOC(C(N)=O)C1CCC(CCN2CCN(c3cc(C(C)(C)C)nc(C(C)(C)C)n3)CC2)CC1
InChIInChI=1S/C28H49N5O2/c1-8-35-24(25(29)34)21-11-9-20(10-12-21)13-14-32-15-17-33(18-16-32)23-19-22(27(2,3)4)30-26(31-23)28(5,6)7/h19-21,24H,8-18H2,1-7H3,(H2,29,34)
InChIKeyQKYJWMJJVSQVLN-UHFFFAOYSA-N
MW487.73 g/mol
LogP4.28
Rot. Bonds8

About 2-[4-[2-[4-(2,6-ditert-butylpyrimidin-4-yl)piperazin-1-yl]ethyl]cyclohexyl]-2-ethoxyacetamide

2-[4-[2-[4-(2,6-ditert-butylpyrimidin-4-yl)piperazin-1-yl]ethyl]cyclohexyl]-2-ethoxyacetamide (PubChem CID 90943462) has the molecular formula C28H49N5O2 and a molecular weight of 487.73 g/mol. Its IUPAC name is 2-[4-[2-[4-(2,6-ditert-butylpyrimidin-4-yl)piperazin-1-yl]ethyl]cyclohexyl]-2-ethoxyacetamide.

Molecular Properties

Compound Name2-[4-[2-[4-(2,6-ditert-butylpyrimidin-4-yl)piperazin-1-yl]ethyl]cyclohexyl]-2-ethoxyacetamide
PubChem CID90943462
Molecular FormulaC28H49N5O2
Molecular Weight487.73 g/mol
Exact Mass487.39
IUPAC Name2-[4-[2-[4-(2,6-ditert-butylpyrimidin-4-yl)piperazin-1-yl]ethyl]cyclohexyl]-2-ethoxyacetamide
SMILESCCOC(C(N)=O)C1CCC(CCN2CCN(c3cc(C(C)(C)C)nc(C(C)(C)C)n3)CC2)CC1
InChIInChI=1S/C28H49N5O2/c1-8-35-24(25(29)34)21-11-9-20(10-12-21)13-14-32-15-17-33(18-16-32)23-19-22(27(2,3)4)30-26(31-23)28(5,6)7/h19-21,24H,8-18H2,1-7H3,(H2,29,34)
InChIKeyQKYJWMJJVSQVLN-UHFFFAOYSA-N
XLogP4.28
TPSA84.58 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.73
LogP ≤ 54.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-[4-(2,6-ditert-butylpyrimidin-4-yl)piperazin-1-yl]ethyl]cyclohexyl]-2-ethoxyacetamide?
The IUPAC name of 2-[4-[2-[4-(2,6-ditert-butylpyrimidin-4-yl)piperazin-1-yl]ethyl]cyclohexyl]-2-ethoxyacetamide (CID 90943462) is 2-[4-[2-[4-(2,6-ditert-butylpyrimidin-4-yl)piperazin-1-yl]ethyl]cyclohexyl]-2-ethoxyacetamide.
What is the SMILES notation for 2-[4-[2-[4-(2,6-ditert-butylpyrimidin-4-yl)piperazin-1-yl]ethyl]cyclohexyl]-2-ethoxyacetamide?
The canonical SMILES for 2-[4-[2-[4-(2,6-ditert-butylpyrimidin-4-yl)piperazin-1-yl]ethyl]cyclohexyl]-2-ethoxyacetamide is CCOC(C(N)=O)C1CCC(CCN2CCN(c3cc(C(C)(C)C)nc(C(C)(C)C)n3)CC2)CC1.
What is the InChIKey of 2-[4-[2-[4-(2,6-ditert-butylpyrimidin-4-yl)piperazin-1-yl]ethyl]cyclohexyl]-2-ethoxyacetamide?
The InChIKey is QKYJWMJJVSQVLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H49N5O2/c1-8-35-24(25(29)34)21-11-9-20(10-12-21)13-14-32-15-17-33(18-16-32)23-19-22(27(2,3)4)30-26(31-23)28(5,6)7/h19-21,24H,8-18H2,1-7H3,(H2,29,34).
What are the key properties of 2-[4-[2-[4-(2,6-ditert-butylpyrimidin-4-yl)piperazin-1-yl]ethyl]cyclohexyl]-2-ethoxyacetamide?
2-[4-[2-[4-(2,6-ditert-butylpyrimidin-4-yl)piperazin-1-yl]ethyl]cyclohexyl]-2-ethoxyacetamide has a molecular weight of 487.73 g/mol, XLogP of 4.28, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-[4-(2,6-ditert-butylpyrimidin-4-yl)piperazin-1-yl]ethyl]cyclohexyl]-2-ethoxyacetamide is sourced from PubChem (CID 90943462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).