[5-[6-(4-methoxyphenyl)-2-methylpyrimidin-4-yl]-1-azabicyclo[2.2.2]octan-2-yl]methyl N-cyclohexylcarbamate

C27H36N4O3 — CID 74734245

IUPAC[5-[6-(4-methoxyphenyl)-2-methylpyrimidin-4-yl]-1-azabicyclo[2.2.2]octan-2-yl]methyl N-cyclohexylcarbamate
SMILESCOc1ccc(-c2cc(C3CN4CCC3CC4COC(=O)NC3CCCCC3)nc(C)n2)cc1
InChIInChI=1S/C27H36N4O3/c1-18-28-25(19-8-10-23(33-2)11-9-19)15-26(29-18)24-16-31-13-12-20(24)14-22(31)17-34-27(32)30-21-6-4-3-5-7-21/h8-11,15,20-22,24H,3-7,12-14,16-17H2,1-2H3,(H,30,32)
InChIKeyKHUKQWXTERFYLX-UHFFFAOYSA-N
MW464.61 g/mol
LogP4.70
Rot. Bonds6

About [5-[6-(4-methoxyphenyl)-2-methylpyrimidin-4-yl]-1-azabicyclo[2.2.2]octan-2-yl]methyl N-cyclohexylcarbamate

[5-[6-(4-methoxyphenyl)-2-methylpyrimidin-4-yl]-1-azabicyclo[2.2.2]octan-2-yl]methyl N-cyclohexylcarbamate (PubChem CID 74734245) has the molecular formula C27H36N4O3 and a molecular weight of 464.61 g/mol. Its IUPAC name is [5-[6-(4-methoxyphenyl)-2-methylpyrimidin-4-yl]-1-azabicyclo[2.2.2]octan-2-yl]methyl N-cyclohexylcarbamate.

Molecular Properties

Compound Name[5-[6-(4-methoxyphenyl)-2-methylpyrimidin-4-yl]-1-azabicyclo[2.2.2]octan-2-yl]methyl N-cyclohexylcarbamate
PubChem CID74734245
Molecular FormulaC27H36N4O3
Molecular Weight464.61 g/mol
Exact Mass464.28
IUPAC Name[5-[6-(4-methoxyphenyl)-2-methylpyrimidin-4-yl]-1-azabicyclo[2.2.2]octan-2-yl]methyl N-cyclohexylcarbamate
SMILESCOc1ccc(-c2cc(C3CN4CCC3CC4COC(=O)NC3CCCCC3)nc(C)n2)cc1
InChIInChI=1S/C27H36N4O3/c1-18-28-25(19-8-10-23(33-2)11-9-19)15-26(29-18)24-16-31-13-12-20(24)14-22(31)17-34-27(32)30-21-6-4-3-5-7-21/h8-11,15,20-22,24H,3-7,12-14,16-17H2,1-2H3,(H,30,32)
InChIKeyKHUKQWXTERFYLX-UHFFFAOYSA-N
XLogP4.70
TPSA76.58 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.61
LogP ≤ 54.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [5-[6-(4-methoxyphenyl)-2-methylpyrimidin-4-yl]-1-azabicyclo[2.2.2]octan-2-yl]methyl N-cyclohexylcarbamate?
The IUPAC name of [5-[6-(4-methoxyphenyl)-2-methylpyrimidin-4-yl]-1-azabicyclo[2.2.2]octan-2-yl]methyl N-cyclohexylcarbamate (CID 74734245) is [5-[6-(4-methoxyphenyl)-2-methylpyrimidin-4-yl]-1-azabicyclo[2.2.2]octan-2-yl]methyl N-cyclohexylcarbamate.
What is the SMILES notation for [5-[6-(4-methoxyphenyl)-2-methylpyrimidin-4-yl]-1-azabicyclo[2.2.2]octan-2-yl]methyl N-cyclohexylcarbamate?
The canonical SMILES for [5-[6-(4-methoxyphenyl)-2-methylpyrimidin-4-yl]-1-azabicyclo[2.2.2]octan-2-yl]methyl N-cyclohexylcarbamate is COc1ccc(-c2cc(C3CN4CCC3CC4COC(=O)NC3CCCCC3)nc(C)n2)cc1.
What is the InChIKey of [5-[6-(4-methoxyphenyl)-2-methylpyrimidin-4-yl]-1-azabicyclo[2.2.2]octan-2-yl]methyl N-cyclohexylcarbamate?
The InChIKey is KHUKQWXTERFYLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H36N4O3/c1-18-28-25(19-8-10-23(33-2)11-9-19)15-26(29-18)24-16-31-13-12-20(24)14-22(31)17-34-27(32)30-21-6-4-3-5-7-21/h8-11,15,20-22,24H,3-7,12-14,16-17H2,1-2H3,(H,30,32).
What are the key properties of [5-[6-(4-methoxyphenyl)-2-methylpyrimidin-4-yl]-1-azabicyclo[2.2.2]octan-2-yl]methyl N-cyclohexylcarbamate?
[5-[6-(4-methoxyphenyl)-2-methylpyrimidin-4-yl]-1-azabicyclo[2.2.2]octan-2-yl]methyl N-cyclohexylcarbamate has a molecular weight of 464.61 g/mol, XLogP of 4.70, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[6-(4-methoxyphenyl)-2-methylpyrimidin-4-yl]-1-azabicyclo[2.2.2]octan-2-yl]methyl N-cyclohexylcarbamate is sourced from PubChem (CID 74734245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).