4-[3-ethyl-4-(4-phenylpyrimidin-2-yl)piperazin-1-yl]-4-methyl-1-azabicyclo[3.2.2]nonane

C25H35N5 — CID 141411699

IUPAC4-[3-ethyl-4-(4-phenylpyrimidin-2-yl)piperazin-1-yl]-4-methyl-1-azabicyclo[3.2.2]nonane
SMILESCCC1CN(C2(C)CCN3CCC2CC3)CCN1c1nccc(-c2ccccc2)n1
InChIInChI=1S/C25H35N5/c1-3-22-19-29(25(2)12-16-28-14-10-21(25)11-15-28)17-18-30(22)24-26-13-9-23(27-24)20-7-5-4-6-8-20/h4-9,13,21-22H,3,10-12,14-19H2,1-2H3
InChIKeyXSRJRCIEKAYDLZ-UHFFFAOYSA-N
MW405.59 g/mol
LogP3.92
Rot. Bonds4

About 4-[3-ethyl-4-(4-phenylpyrimidin-2-yl)piperazin-1-yl]-4-methyl-1-azabicyclo[3.2.2]nonane

4-[3-ethyl-4-(4-phenylpyrimidin-2-yl)piperazin-1-yl]-4-methyl-1-azabicyclo[3.2.2]nonane (PubChem CID 141411699) has the molecular formula C25H35N5 and a molecular weight of 405.59 g/mol. Its IUPAC name is 4-[3-ethyl-4-(4-phenylpyrimidin-2-yl)piperazin-1-yl]-4-methyl-1-azabicyclo[3.2.2]nonane.

Molecular Properties

Compound Name4-[3-ethyl-4-(4-phenylpyrimidin-2-yl)piperazin-1-yl]-4-methyl-1-azabicyclo[3.2.2]nonane
PubChem CID141411699
Molecular FormulaC25H35N5
Molecular Weight405.59 g/mol
Exact Mass405.29
IUPAC Name4-[3-ethyl-4-(4-phenylpyrimidin-2-yl)piperazin-1-yl]-4-methyl-1-azabicyclo[3.2.2]nonane
SMILESCCC1CN(C2(C)CCN3CCC2CC3)CCN1c1nccc(-c2ccccc2)n1
InChIInChI=1S/C25H35N5/c1-3-22-19-29(25(2)12-16-28-14-10-21(25)11-15-28)17-18-30(22)24-26-13-9-23(27-24)20-7-5-4-6-8-20/h4-9,13,21-22H,3,10-12,14-19H2,1-2H3
InChIKeyXSRJRCIEKAYDLZ-UHFFFAOYSA-N
XLogP3.92
TPSA35.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.59
LogP ≤ 53.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 4-[3-ethyl-4-(4-phenylpyrimidin-2-yl)piperazin-1-yl]-4-methyl-1-azabicyclo[3.2.2]nonane with MolForge

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Related Compounds

3-ethynyl-4-[4-[4-(methoxymethyl)phenyl]pyrimidin-2-yl]-N-(4-methyl-1-azabicyclo[3.2.2]nonan-4-yl)piperazine-1-carboxamide
CID 118254743
[1-[4-(4-chlorophenyl)pyrimidin-2-yl]pyrrolidin-2-yl]methanamine
CID 103279291
2-(2-ethylpiperidin-1-yl)pyrimidine-4-carboxylic acid
CID 107553615
[1-[4-(3-methylphenyl)pyrimidin-2-yl]piperidin-2-yl]methanamine
CID 103279176
2-[2-(2-ethylpiperidin-1-yl)pyrimidin-4-yl]-3,4-dihydro-1H-isoquinoline
CID 112894230
2-(2-ethylpiperidin-1-yl)-4-(3-methylpiperidin-1-yl)pyrimidine
CID 112900933
2-(1-methylpiperidin-2-yl)-1-[4-(4-phenylpyrimidin-2-yl)piperazin-1-yl]ethanone
CID 77089142
2-(2-ethylpyrrolidin-1-yl)pyrimidin-4-amine
CID 116796494
(3S)-3-(4-phenylpyrimidin-2-yl)oxy-1-azabicyclo[2.2.2]octane
CID 68810173
2-[4-[[(3S)-oxolan-3-yl]methyl]piperazin-1-yl]-4-phenylpyrimidine
CID 124754745
N-ethyl-2-(2-ethylpiperidin-1-yl)-N-phenylpyrimidin-4-amine
CID 112900941
2-(2-ethyl-4-methyl-1,4-diazepan-1-yl)pyrimidin-4-amine
CID 114088533

Frequently Asked Questions

What is the IUPAC name of 4-[3-ethyl-4-(4-phenylpyrimidin-2-yl)piperazin-1-yl]-4-methyl-1-azabicyclo[3.2.2]nonane?
The IUPAC name of 4-[3-ethyl-4-(4-phenylpyrimidin-2-yl)piperazin-1-yl]-4-methyl-1-azabicyclo[3.2.2]nonane (CID 141411699) is 4-[3-ethyl-4-(4-phenylpyrimidin-2-yl)piperazin-1-yl]-4-methyl-1-azabicyclo[3.2.2]nonane.
What is the SMILES notation for 4-[3-ethyl-4-(4-phenylpyrimidin-2-yl)piperazin-1-yl]-4-methyl-1-azabicyclo[3.2.2]nonane?
The canonical SMILES for 4-[3-ethyl-4-(4-phenylpyrimidin-2-yl)piperazin-1-yl]-4-methyl-1-azabicyclo[3.2.2]nonane is CCC1CN(C2(C)CCN3CCC2CC3)CCN1c1nccc(-c2ccccc2)n1.
What is the InChIKey of 4-[3-ethyl-4-(4-phenylpyrimidin-2-yl)piperazin-1-yl]-4-methyl-1-azabicyclo[3.2.2]nonane?
The InChIKey is XSRJRCIEKAYDLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H35N5/c1-3-22-19-29(25(2)12-16-28-14-10-21(25)11-15-28)17-18-30(22)24-26-13-9-23(27-24)20-7-5-4-6-8-20/h4-9,13,21-22H,3,10-12,14-19H2,1-2H3.
What are the key properties of 4-[3-ethyl-4-(4-phenylpyrimidin-2-yl)piperazin-1-yl]-4-methyl-1-azabicyclo[3.2.2]nonane?
4-[3-ethyl-4-(4-phenylpyrimidin-2-yl)piperazin-1-yl]-4-methyl-1-azabicyclo[3.2.2]nonane has a molecular weight of 405.59 g/mol, XLogP of 3.92, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-ethyl-4-(4-phenylpyrimidin-2-yl)piperazin-1-yl]-4-methyl-1-azabicyclo[3.2.2]nonane is sourced from PubChem (CID 141411699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).