2-(4-piperidin-1-ylanilino)-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone

C21H28N6O — CID 109004935

IUPAC2-(4-piperidin-1-ylanilino)-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone
SMILESO=C(CNc1ccc(N2CCCCC2)cc1)N1CCN(c2ncccn2)CC1
InChIInChI=1S/C21H28N6O/c28-20(26-13-15-27(16-14-26)21-22-9-4-10-23-21)17-24-18-5-7-19(8-6-18)25-11-2-1-3-12-25/h4-10,24H,1-3,11-17H2
InChIKeyNLZFLAKOYUCTKB-UHFFFAOYSA-N
MW380.50 g/mol
LogP2.23
Rot. Bonds5

About 2-(4-piperidin-1-ylanilino)-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone

2-(4-piperidin-1-ylanilino)-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone (PubChem CID 109004935) has the molecular formula C21H28N6O and a molecular weight of 380.50 g/mol. Its IUPAC name is 2-(4-piperidin-1-ylanilino)-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone.

Molecular Properties

Compound Name2-(4-piperidin-1-ylanilino)-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone
PubChem CID109004935
Molecular FormulaC21H28N6O
Molecular Weight380.50 g/mol
Exact Mass380.23
IUPAC Name2-(4-piperidin-1-ylanilino)-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone
SMILESO=C(CNc1ccc(N2CCCCC2)cc1)N1CCN(c2ncccn2)CC1
InChIInChI=1S/C21H28N6O/c28-20(26-13-15-27(16-14-26)21-22-9-4-10-23-21)17-24-18-5-7-19(8-6-18)25-11-2-1-3-12-25/h4-10,24H,1-3,11-17H2
InChIKeyNLZFLAKOYUCTKB-UHFFFAOYSA-N
XLogP2.23
TPSA64.60 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.50
LogP ≤ 52.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

2-(4-methylanilino)-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone
CID 4803568
4-[[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]amino]benzonitrile
CID 109004969
2-(3,4-dimethylanilino)-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone
CID 109004883
2-(3,5-dichloroanilino)-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone
CID 109004960
(4-pyrimidin-2-ylpiperazin-1-yl)-(4-pyrrolidin-1-ylphenyl)methanone
CID 110295154
3-(4-propan-2-ylanilino)-1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-1-one
CID 109030431
2-(4-acetylanilino)-1-(4-phenylpiperazin-1-yl)ethanone
CID 2450811
[5-(azepan-1-yl)-2-pyridinyl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone
CID 109194519
N-[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]cyclobutanecarboxamide
CID 112994704
1-(4-pyrimidin-2-ylpiperazin-1-yl)-2-pyrrolidin-1-ylethanone
CID 110688001
1-(4-pyrimidin-2-ylpiperazin-1-yl)-2-[2-(trifluoromethyl)anilino]ethanone
CID 109004921
2-(4-pyrrolidin-1-ylanilino)acetamide
CID 60674358

Frequently Asked Questions

What is the IUPAC name of 2-(4-piperidin-1-ylanilino)-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone?
The IUPAC name of 2-(4-piperidin-1-ylanilino)-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone (CID 109004935) is 2-(4-piperidin-1-ylanilino)-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone.
What is the SMILES notation for 2-(4-piperidin-1-ylanilino)-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone?
The canonical SMILES for 2-(4-piperidin-1-ylanilino)-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone is O=C(CNc1ccc(N2CCCCC2)cc1)N1CCN(c2ncccn2)CC1.
What is the InChIKey of 2-(4-piperidin-1-ylanilino)-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone?
The InChIKey is NLZFLAKOYUCTKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N6O/c28-20(26-13-15-27(16-14-26)21-22-9-4-10-23-21)17-24-18-5-7-19(8-6-18)25-11-2-1-3-12-25/h4-10,24H,1-3,11-17H2.
What are the key properties of 2-(4-piperidin-1-ylanilino)-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone?
2-(4-piperidin-1-ylanilino)-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone has a molecular weight of 380.50 g/mol, XLogP of 2.23, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-piperidin-1-ylanilino)-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone is sourced from PubChem (CID 109004935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).