2-(4-acetamidophenyl)-N-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]acetamide

C21H28N6O2 — CID 31413720

IUPAC2-(4-acetamidophenyl)-N-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]acetamide
SMILESCC(=O)Nc1ccc(CC(=O)NCCCN2CCN(c3ncccn3)CC2)cc1
InChIInChI=1S/C21H28N6O2/c1-17(28)25-19-6-4-18(5-7-19)16-20(29)22-10-3-11-26-12-14-27(15-13-26)21-23-8-2-9-24-21/h2,4-9H,3,10-16H2,1H3,(H,22,29)(H,25,28)
InChIKeyOXNVRMZJCKIMHY-UHFFFAOYSA-N
MW396.50 g/mol
LogP1.31
Rot. Bonds8

About 2-(4-acetamidophenyl)-N-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]acetamide

2-(4-acetamidophenyl)-N-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]acetamide (PubChem CID 31413720) has the molecular formula C21H28N6O2 and a molecular weight of 396.50 g/mol. Its IUPAC name is 2-(4-acetamidophenyl)-N-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]acetamide.

Molecular Properties

Compound Name2-(4-acetamidophenyl)-N-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]acetamide
PubChem CID31413720
Molecular FormulaC21H28N6O2
Molecular Weight396.50 g/mol
Exact Mass396.23
IUPAC Name2-(4-acetamidophenyl)-N-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]acetamide
SMILESCC(=O)Nc1ccc(CC(=O)NCCCN2CCN(c3ncccn3)CC2)cc1
InChIInChI=1S/C21H28N6O2/c1-17(28)25-19-6-4-18(5-7-19)16-20(29)22-10-3-11-26-12-14-27(15-13-26)21-23-8-2-9-24-21/h2,4-9H,3,10-16H2,1H3,(H,22,29)(H,25,28)
InChIKeyOXNVRMZJCKIMHY-UHFFFAOYSA-N
XLogP1.31
TPSA90.46 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.50
LogP ≤ 51.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-(methylamino)-N-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]acetamide;hydrochloride
CID 120703590
4-(4-ethylphenyl)-4-oxo-N-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]butanamide
CID 39539883
3-amino-N-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]propanamide;trihydrochloride
CID 119901328
4-tert-butyl-N-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]benzamide
CID 39539439
2-(4-methylphenoxy)-N-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]acetamide
CID 39539907
3-acetamido-3-(4-chlorophenyl)-N-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]propanamide
CID 55618227
N-(3-acetamidophenyl)-3-(4-pyrimidin-2-ylpiperazin-1-yl)propanamide
CID 109030558
N-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]-3-thiophen-3-ylpropanamide
CID 39540383
3-cyclopentyl-N-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]propanamide
CID 39539501
N-(3-phenylpropyl)-3-(4-pyrimidin-2-ylpiperazin-1-yl)propanamide
CID 109030501
2-methoxy-N-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]pyridine-3-carboxamide
CID 39541853
2-(4-fluorophenyl)sulfanyl-N-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]acetamide
CID 39540021

Frequently Asked Questions

What is the IUPAC name of 2-(4-acetamidophenyl)-N-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]acetamide?
The IUPAC name of 2-(4-acetamidophenyl)-N-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]acetamide (CID 31413720) is 2-(4-acetamidophenyl)-N-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]acetamide.
What is the SMILES notation for 2-(4-acetamidophenyl)-N-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]acetamide?
The canonical SMILES for 2-(4-acetamidophenyl)-N-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]acetamide is CC(=O)Nc1ccc(CC(=O)NCCCN2CCN(c3ncccn3)CC2)cc1.
What is the InChIKey of 2-(4-acetamidophenyl)-N-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]acetamide?
The InChIKey is OXNVRMZJCKIMHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N6O2/c1-17(28)25-19-6-4-18(5-7-19)16-20(29)22-10-3-11-26-12-14-27(15-13-26)21-23-8-2-9-24-21/h2,4-9H,3,10-16H2,1H3,(H,22,29)(H,25,28).
What are the key properties of 2-(4-acetamidophenyl)-N-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]acetamide?
2-(4-acetamidophenyl)-N-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]acetamide has a molecular weight of 396.50 g/mol, XLogP of 1.31, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-acetamidophenyl)-N-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]acetamide is sourced from PubChem (CID 31413720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).