1-(3-aminophenyl)-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone

C16H19N5O — CID 82071196

IUPAC1-(3-aminophenyl)-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone
SMILESNc1cccc(C(=O)CN2CCN(c3ncccn3)CC2)c1
InChIInChI=1S/C16H19N5O/c17-14-4-1-3-13(11-14)15(22)12-20-7-9-21(10-8-20)16-18-5-2-6-19-16/h1-6,11H,7-10,12,17H2
InChIKeyAHEHMUGTCURBRF-UHFFFAOYSA-N
MW297.36 g/mol
LogP1.06
Rot. Bonds4

About 1-(3-aminophenyl)-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone

1-(3-aminophenyl)-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone (PubChem CID 82071196) has the molecular formula C16H19N5O and a molecular weight of 297.36 g/mol. Its IUPAC name is 1-(3-aminophenyl)-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone.

Molecular Properties

Compound Name1-(3-aminophenyl)-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone
PubChem CID82071196
Molecular FormulaC16H19N5O
Molecular Weight297.36 g/mol
Exact Mass297.16
IUPAC Name1-(3-aminophenyl)-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone
SMILESNc1cccc(C(=O)CN2CCN(c3ncccn3)CC2)c1
InChIInChI=1S/C16H19N5O/c17-14-4-1-3-13(11-14)15(22)12-20-7-9-21(10-8-20)16-18-5-2-6-19-16/h1-6,11H,7-10,12,17H2
InChIKeyAHEHMUGTCURBRF-UHFFFAOYSA-N
XLogP1.06
TPSA75.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.36
LogP ≤ 51.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(3-aminophenyl)-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone?
The IUPAC name of 1-(3-aminophenyl)-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone (CID 82071196) is 1-(3-aminophenyl)-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone.
What is the SMILES notation for 1-(3-aminophenyl)-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone?
The canonical SMILES for 1-(3-aminophenyl)-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone is Nc1cccc(C(=O)CN2CCN(c3ncccn3)CC2)c1.
What is the InChIKey of 1-(3-aminophenyl)-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone?
The InChIKey is AHEHMUGTCURBRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N5O/c17-14-4-1-3-13(11-14)15(22)12-20-7-9-21(10-8-20)16-18-5-2-6-19-16/h1-6,11H,7-10,12,17H2.
What are the key properties of 1-(3-aminophenyl)-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone?
1-(3-aminophenyl)-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone has a molecular weight of 297.36 g/mol, XLogP of 1.06, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-aminophenyl)-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone is sourced from PubChem (CID 82071196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).