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

C19H25N5O — CID 109004865

IUPAC2-(3-phenylpropylamino)-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone
SMILESO=C(CNCCCc1ccccc1)N1CCN(c2ncccn2)CC1
InChIInChI=1S/C19H25N5O/c25-18(16-20-9-4-8-17-6-2-1-3-7-17)23-12-14-24(15-13-23)19-21-10-5-11-22-19/h1-3,5-7,10-11,20H,4,8-9,12-16H2
InChIKeyYBVHQQLNFYBDLE-UHFFFAOYSA-N
MW339.44 g/mol
LogP1.35
Rot. Bonds7

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

2-(3-phenylpropylamino)-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone (PubChem CID 109004865) has the molecular formula C19H25N5O and a molecular weight of 339.44 g/mol. Its IUPAC name is 2-(3-phenylpropylamino)-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone.

Molecular Properties

Compound Name2-(3-phenylpropylamino)-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone
PubChem CID109004865
Molecular FormulaC19H25N5O
Molecular Weight339.44 g/mol
Exact Mass339.21
IUPAC Name2-(3-phenylpropylamino)-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone
SMILESO=C(CNCCCc1ccccc1)N1CCN(c2ncccn2)CC1
InChIInChI=1S/C19H25N5O/c25-18(16-20-9-4-8-17-6-2-1-3-7-17)23-12-14-24(15-13-23)19-21-10-5-11-22-19/h1-3,5-7,10-11,20H,4,8-9,12-16H2
InChIKeyYBVHQQLNFYBDLE-UHFFFAOYSA-N
XLogP1.35
TPSA61.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.44
LogP ≤ 51.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-(butylamino)-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone
CID 108993062
2-[2-(4-chlorophenyl)ethylamino]-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone
CID 109002819
2-(3-phenylpropylamino)-1-pyrrolidin-1-ylethanone
CID 60672286
3-(2-phenylethylamino)-1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-1-one
CID 109024262
2-(propylamino)-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone
CID 60671666
N-[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]-2-phenylacetamide
CID 9243504
2-(4-phenylbutylamino)-1-pyrrolidin-1-ylethanone
CID 114333519
N-(3-phenylpropyl)-3-(4-pyrimidin-2-ylpiperazin-1-yl)propanamide
CID 109030501
N-(4-phenylbutan-2-yl)-4-pyrimidin-2-ylpiperazine-1-carboxamide
CID 47015071
1-(4-pyrimidin-2-ylpiperazin-1-yl)-2-(2,2,2-trifluoroethylamino)ethanone
CID 78915307
2-[(2-methylphenyl)methylamino]-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone
CID 108996536
N-(2-phenylethyl)-4-pyrimidin-2-yl-1,4-diazepane-1-carboxamide
CID 119074881

Frequently Asked Questions

What is the IUPAC name of 2-(3-phenylpropylamino)-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone?
The IUPAC name of 2-(3-phenylpropylamino)-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone (CID 109004865) is 2-(3-phenylpropylamino)-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone.
What is the SMILES notation for 2-(3-phenylpropylamino)-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone?
The canonical SMILES for 2-(3-phenylpropylamino)-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone is O=C(CNCCCc1ccccc1)N1CCN(c2ncccn2)CC1.
What is the InChIKey of 2-(3-phenylpropylamino)-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone?
The InChIKey is YBVHQQLNFYBDLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25N5O/c25-18(16-20-9-4-8-17-6-2-1-3-7-17)23-12-14-24(15-13-23)19-21-10-5-11-22-19/h1-3,5-7,10-11,20H,4,8-9,12-16H2.
What are the key properties of 2-(3-phenylpropylamino)-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone?
2-(3-phenylpropylamino)-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone has a molecular weight of 339.44 g/mol, XLogP of 1.35, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-phenylpropylamino)-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone is sourced from PubChem (CID 109004865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).