2-[4-[2-(4,4-dimethylpentylamino)oxyacetyl]piperazin-1-yl]pyrimidine-5-carbonitrile

C18H28N6O2 — CID 170169355

IUPAC2-[4-[2-(4,4-dimethylpentylamino)oxyacetyl]piperazin-1-yl]pyrimidine-5-carbonitrile
SMILESCC(C)(C)CCCNOCC(=O)N1CCN(c2ncc(C#N)cn2)CC1
InChIInChI=1S/C18H28N6O2/c1-18(2,3)5-4-6-22-26-14-16(25)23-7-9-24(10-8-23)17-20-12-15(11-19)13-21-17/h12-13,22H,4-10,14H2,1-3H3
InChIKeyYCBURWPZSQMOIH-UHFFFAOYSA-N
MW360.46 g/mol
LogP1.34
Rot. Bonds7

About 2-[4-[2-(4,4-dimethylpentylamino)oxyacetyl]piperazin-1-yl]pyrimidine-5-carbonitrile

2-[4-[2-(4,4-dimethylpentylamino)oxyacetyl]piperazin-1-yl]pyrimidine-5-carbonitrile (PubChem CID 170169355) has the molecular formula C18H28N6O2 and a molecular weight of 360.46 g/mol. Its IUPAC name is 2-[4-[2-(4,4-dimethylpentylamino)oxyacetyl]piperazin-1-yl]pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name2-[4-[2-(4,4-dimethylpentylamino)oxyacetyl]piperazin-1-yl]pyrimidine-5-carbonitrile
PubChem CID170169355
Molecular FormulaC18H28N6O2
Molecular Weight360.46 g/mol
Exact Mass360.23
IUPAC Name2-[4-[2-(4,4-dimethylpentylamino)oxyacetyl]piperazin-1-yl]pyrimidine-5-carbonitrile
SMILESCC(C)(C)CCCNOCC(=O)N1CCN(c2ncc(C#N)cn2)CC1
InChIInChI=1S/C18H28N6O2/c1-18(2,3)5-4-6-22-26-14-16(25)23-7-9-24(10-8-23)17-20-12-15(11-19)13-21-17/h12-13,22H,4-10,14H2,1-3H3
InChIKeyYCBURWPZSQMOIH-UHFFFAOYSA-N
XLogP1.34
TPSA94.38 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.46
LogP ≤ 51.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[(2S)-1-[[2-[4-(5-cyanopyrimidin-2-yl)piperazin-1-yl]-2-oxoethoxy]amino]propan-2-yl]carbamic acid
CID 174218126
2-(2-aminopropylamino)oxy-1-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]ethanone
CID 174227916
1-[[2-oxo-2-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]ethoxy]amino]propan-2-ylcarbamic acid
CID 174218118
6-[4-[2-(2,2,2-trifluoroethoxy)acetyl]piperazin-1-yl]pyridine-3-carbonitrile
CID 56817691
4-[[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]amino]benzonitrile
CID 109004969
2-(4-propan-2-ylpiperazin-1-yl)pyrimidine-5-carbonitrile
CID 70870276
6-[4-[2-(2-methoxyphenoxy)acetyl]piperazin-1-yl]pyridine-3-carbonitrile
CID 94985371
N-(cyanomethyl)-2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)acetamide
CID 43315831
2-[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethoxy]benzonitrile
CID 2707510
2-(2-aminoethoxy)-1-[4-(5-bromopyrimidin-2-yl)piperazin-1-yl]ethanone
CID 79472992
6-[4-(3-hydroxypropanoyl)piperazin-1-yl]pyridine-3-carbonitrile
CID 153358087
6-[4-[2-[2-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]ethoxy]acetyl]piperazin-1-yl]pyridine-3-carbonitrile
CID 146218056

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-(4,4-dimethylpentylamino)oxyacetyl]piperazin-1-yl]pyrimidine-5-carbonitrile?
The IUPAC name of 2-[4-[2-(4,4-dimethylpentylamino)oxyacetyl]piperazin-1-yl]pyrimidine-5-carbonitrile (CID 170169355) is 2-[4-[2-(4,4-dimethylpentylamino)oxyacetyl]piperazin-1-yl]pyrimidine-5-carbonitrile.
What is the SMILES notation for 2-[4-[2-(4,4-dimethylpentylamino)oxyacetyl]piperazin-1-yl]pyrimidine-5-carbonitrile?
The canonical SMILES for 2-[4-[2-(4,4-dimethylpentylamino)oxyacetyl]piperazin-1-yl]pyrimidine-5-carbonitrile is CC(C)(C)CCCNOCC(=O)N1CCN(c2ncc(C#N)cn2)CC1.
What is the InChIKey of 2-[4-[2-(4,4-dimethylpentylamino)oxyacetyl]piperazin-1-yl]pyrimidine-5-carbonitrile?
The InChIKey is YCBURWPZSQMOIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N6O2/c1-18(2,3)5-4-6-22-26-14-16(25)23-7-9-24(10-8-23)17-20-12-15(11-19)13-21-17/h12-13,22H,4-10,14H2,1-3H3.
What are the key properties of 2-[4-[2-(4,4-dimethylpentylamino)oxyacetyl]piperazin-1-yl]pyrimidine-5-carbonitrile?
2-[4-[2-(4,4-dimethylpentylamino)oxyacetyl]piperazin-1-yl]pyrimidine-5-carbonitrile has a molecular weight of 360.46 g/mol, XLogP of 1.34, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-(4,4-dimethylpentylamino)oxyacetyl]piperazin-1-yl]pyrimidine-5-carbonitrile is sourced from PubChem (CID 170169355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).