N-[2-(cyclohexen-1-yl)ethyl]-2-(4-pyrimidin-2-ylpiperazin-1-yl)acetamide

C18H27N5O — CID 647761

IUPACN-[2-(cyclohexen-1-yl)ethyl]-2-(4-pyrimidin-2-ylpiperazin-1-yl)acetamide
SMILESO=C(CN1CCN(c2ncccn2)CC1)NCCC1=CCCCC1
InChIInChI=1S/C18H27N5O/c24-17(19-10-7-16-5-2-1-3-6-16)15-22-11-13-23(14-12-22)18-20-8-4-9-21-18/h4-5,8-9H,1-3,6-7,10-15H2,(H,19,24)
InChIKeyPTDHMHUEFRGOAU-UHFFFAOYSA-N
MW329.45 g/mol
LogP1.61
Rot. Bonds6

About N-[2-(cyclohexen-1-yl)ethyl]-2-(4-pyrimidin-2-ylpiperazin-1-yl)acetamide

N-[2-(cyclohexen-1-yl)ethyl]-2-(4-pyrimidin-2-ylpiperazin-1-yl)acetamide (PubChem CID 647761) has the molecular formula C18H27N5O and a molecular weight of 329.45 g/mol. Its IUPAC name is N-[2-(cyclohexen-1-yl)ethyl]-2-(4-pyrimidin-2-ylpiperazin-1-yl)acetamide.

Molecular Properties

Compound NameN-[2-(cyclohexen-1-yl)ethyl]-2-(4-pyrimidin-2-ylpiperazin-1-yl)acetamide
PubChem CID647761
Molecular FormulaC18H27N5O
Molecular Weight329.45 g/mol
Exact Mass329.22
IUPAC NameN-[2-(cyclohexen-1-yl)ethyl]-2-(4-pyrimidin-2-ylpiperazin-1-yl)acetamide
SMILESO=C(CN1CCN(c2ncccn2)CC1)NCCC1=CCCCC1
InChIInChI=1S/C18H27N5O/c24-17(19-10-7-16-5-2-1-3-6-16)15-22-11-13-23(14-12-22)18-20-8-4-9-21-18/h4-5,8-9H,1-3,6-7,10-15H2,(H,19,24)
InChIKeyPTDHMHUEFRGOAU-UHFFFAOYSA-N
XLogP1.61
TPSA61.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.45
LogP ≤ 51.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[2-(cyclohexen-1-yl)ethyl]-2-(4-pyrimidin-2-ylpiperazin-1-yl)acetamide?
The IUPAC name of N-[2-(cyclohexen-1-yl)ethyl]-2-(4-pyrimidin-2-ylpiperazin-1-yl)acetamide (CID 647761) is N-[2-(cyclohexen-1-yl)ethyl]-2-(4-pyrimidin-2-ylpiperazin-1-yl)acetamide.
What is the SMILES notation for N-[2-(cyclohexen-1-yl)ethyl]-2-(4-pyrimidin-2-ylpiperazin-1-yl)acetamide?
The canonical SMILES for N-[2-(cyclohexen-1-yl)ethyl]-2-(4-pyrimidin-2-ylpiperazin-1-yl)acetamide is O=C(CN1CCN(c2ncccn2)CC1)NCCC1=CCCCC1.
What is the InChIKey of N-[2-(cyclohexen-1-yl)ethyl]-2-(4-pyrimidin-2-ylpiperazin-1-yl)acetamide?
The InChIKey is PTDHMHUEFRGOAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27N5O/c24-17(19-10-7-16-5-2-1-3-6-16)15-22-11-13-23(14-12-22)18-20-8-4-9-21-18/h4-5,8-9H,1-3,6-7,10-15H2,(H,19,24).
What are the key properties of N-[2-(cyclohexen-1-yl)ethyl]-2-(4-pyrimidin-2-ylpiperazin-1-yl)acetamide?
N-[2-(cyclohexen-1-yl)ethyl]-2-(4-pyrimidin-2-ylpiperazin-1-yl)acetamide has a molecular weight of 329.45 g/mol, XLogP of 1.61, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(cyclohexen-1-yl)ethyl]-2-(4-pyrimidin-2-ylpiperazin-1-yl)acetamide is sourced from PubChem (CID 647761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).