[6-[2-(4-tert-butylphenyl)ethyl]-5-methylpyrimidin-4-yl]-[4-(4-ethoxypiperidin-1-yl)piperidin-1-yl]methanone

C30H44N4O2 — CID 158565501

IUPAC[6-[2-(4-tert-butylphenyl)ethyl]-5-methylpyrimidin-4-yl]-[4-(4-ethoxypiperidin-1-yl)piperidin-1-yl]methanone
SMILESCCOC1CCN(C2CCN(C(=O)c3ncnc(CCc4ccc(C(C)(C)C)cc4)c3C)CC2)CC1
InChIInChI=1S/C30H44N4O2/c1-6-36-26-15-19-33(20-16-26)25-13-17-34(18-14-25)29(35)28-22(2)27(31-21-32-28)12-9-23-7-10-24(11-8-23)30(3,4)5/h7-8,10-11,21,25-26H,6,9,12-20H2,1-5H3
InChIKeyHRKQSPQSTQLOMX-UHFFFAOYSA-N
MW492.71 g/mol
LogP4.97
Rot. Bonds7

About [6-[2-(4-tert-butylphenyl)ethyl]-5-methylpyrimidin-4-yl]-[4-(4-ethoxypiperidin-1-yl)piperidin-1-yl]methanone

[6-[2-(4-tert-butylphenyl)ethyl]-5-methylpyrimidin-4-yl]-[4-(4-ethoxypiperidin-1-yl)piperidin-1-yl]methanone (PubChem CID 158565501) has the molecular formula C30H44N4O2 and a molecular weight of 492.71 g/mol. Its IUPAC name is [6-[2-(4-tert-butylphenyl)ethyl]-5-methylpyrimidin-4-yl]-[4-(4-ethoxypiperidin-1-yl)piperidin-1-yl]methanone.

Molecular Properties

Compound Name[6-[2-(4-tert-butylphenyl)ethyl]-5-methylpyrimidin-4-yl]-[4-(4-ethoxypiperidin-1-yl)piperidin-1-yl]methanone
PubChem CID158565501
Molecular FormulaC30H44N4O2
Molecular Weight492.71 g/mol
Exact Mass492.35
IUPAC Name[6-[2-(4-tert-butylphenyl)ethyl]-5-methylpyrimidin-4-yl]-[4-(4-ethoxypiperidin-1-yl)piperidin-1-yl]methanone
SMILESCCOC1CCN(C2CCN(C(=O)c3ncnc(CCc4ccc(C(C)(C)C)cc4)c3C)CC2)CC1
InChIInChI=1S/C30H44N4O2/c1-6-36-26-15-19-33(20-16-26)25-13-17-34(18-14-25)29(35)28-22(2)27(31-21-32-28)12-9-23-7-10-24(11-8-23)30(3,4)5/h7-8,10-11,21,25-26H,6,9,12-20H2,1-5H3
InChIKeyHRKQSPQSTQLOMX-UHFFFAOYSA-N
XLogP4.97
TPSA58.56 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.71
LogP ≤ 54.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [6-[2-(4-tert-butylphenyl)ethyl]-5-methylpyrimidin-4-yl]-[4-(4-ethoxypiperidin-1-yl)piperidin-1-yl]methanone?
The IUPAC name of [6-[2-(4-tert-butylphenyl)ethyl]-5-methylpyrimidin-4-yl]-[4-(4-ethoxypiperidin-1-yl)piperidin-1-yl]methanone (CID 158565501) is [6-[2-(4-tert-butylphenyl)ethyl]-5-methylpyrimidin-4-yl]-[4-(4-ethoxypiperidin-1-yl)piperidin-1-yl]methanone.
What is the SMILES notation for [6-[2-(4-tert-butylphenyl)ethyl]-5-methylpyrimidin-4-yl]-[4-(4-ethoxypiperidin-1-yl)piperidin-1-yl]methanone?
The canonical SMILES for [6-[2-(4-tert-butylphenyl)ethyl]-5-methylpyrimidin-4-yl]-[4-(4-ethoxypiperidin-1-yl)piperidin-1-yl]methanone is CCOC1CCN(C2CCN(C(=O)c3ncnc(CCc4ccc(C(C)(C)C)cc4)c3C)CC2)CC1.
What is the InChIKey of [6-[2-(4-tert-butylphenyl)ethyl]-5-methylpyrimidin-4-yl]-[4-(4-ethoxypiperidin-1-yl)piperidin-1-yl]methanone?
The InChIKey is HRKQSPQSTQLOMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H44N4O2/c1-6-36-26-15-19-33(20-16-26)25-13-17-34(18-14-25)29(35)28-22(2)27(31-21-32-28)12-9-23-7-10-24(11-8-23)30(3,4)5/h7-8,10-11,21,25-26H,6,9,12-20H2,1-5H3.
What are the key properties of [6-[2-(4-tert-butylphenyl)ethyl]-5-methylpyrimidin-4-yl]-[4-(4-ethoxypiperidin-1-yl)piperidin-1-yl]methanone?
[6-[2-(4-tert-butylphenyl)ethyl]-5-methylpyrimidin-4-yl]-[4-(4-ethoxypiperidin-1-yl)piperidin-1-yl]methanone has a molecular weight of 492.71 g/mol, XLogP of 4.97, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [6-[2-(4-tert-butylphenyl)ethyl]-5-methylpyrimidin-4-yl]-[4-(4-ethoxypiperidin-1-yl)piperidin-1-yl]methanone is sourced from PubChem (CID 158565501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).