2-(butylamino)-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone

C14H23N5O — CID 108993062

IUPAC2-(butylamino)-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone
SMILESCCCCNCC(=O)N1CCN(c2ncccn2)CC1
InChIInChI=1S/C14H23N5O/c1-2-3-5-15-12-13(20)18-8-10-19(11-9-18)14-16-6-4-7-17-14/h4,6-7,15H,2-3,5,8-12H2,1H3
InChIKeyNKAZACNICWTOOT-UHFFFAOYSA-N
MW277.37 g/mol
LogP0.51
Rot. Bonds6

About 2-(butylamino)-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone

2-(butylamino)-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone (PubChem CID 108993062) has the molecular formula C14H23N5O and a molecular weight of 277.37 g/mol. Its IUPAC name is 2-(butylamino)-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone.

Molecular Properties

Compound Name2-(butylamino)-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone
PubChem CID108993062
Molecular FormulaC14H23N5O
Molecular Weight277.37 g/mol
Exact Mass277.19
IUPAC Name2-(butylamino)-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone
SMILESCCCCNCC(=O)N1CCN(c2ncccn2)CC1
InChIInChI=1S/C14H23N5O/c1-2-3-5-15-12-13(20)18-8-10-19(11-9-18)14-16-6-4-7-17-14/h4,6-7,15H,2-3,5,8-12H2,1H3
InChIKeyNKAZACNICWTOOT-UHFFFAOYSA-N
XLogP0.51
TPSA61.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.37
LogP ≤ 50.51
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-(propylamino)-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone
CID 60671666
2-(3-phenylpropylamino)-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone
CID 109004865
1-(4-pyrimidin-2-ylpiperazin-1-yl)-2-(2,2,2-trifluoroethylamino)ethanone
CID 78915307
3-oxo-N-propyl-3-(4-pyrimidin-2-ylpiperazin-1-yl)propanamide
CID 108940649
2-[2-(4-chlorophenyl)ethylamino]-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone
CID 109002819
2-ethyl-N-[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]butanamide
CID 112994682
2-[(2-methylphenyl)methylamino]-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone
CID 108996536
2-amino-1-(4-pyrimidin-2-ylpiperazin-1-yl)hexan-1-one
CID 60854019
2-(cyclopropylamino)-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone
CID 60671657
(2R)-2-ethyl-1-(4-pyrimidin-2-ylpiperazin-1-yl)hexan-1-one
CID 40579380
2-(4-methylanilino)-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone
CID 4803568
2-(3,4-dimethylanilino)-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone
CID 109004883

Frequently Asked Questions

What is the IUPAC name of 2-(butylamino)-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone?
The IUPAC name of 2-(butylamino)-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone (CID 108993062) is 2-(butylamino)-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone.
What is the SMILES notation for 2-(butylamino)-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone?
The canonical SMILES for 2-(butylamino)-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone is CCCCNCC(=O)N1CCN(c2ncccn2)CC1.
What is the InChIKey of 2-(butylamino)-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone?
The InChIKey is NKAZACNICWTOOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23N5O/c1-2-3-5-15-12-13(20)18-8-10-19(11-9-18)14-16-6-4-7-17-14/h4,6-7,15H,2-3,5,8-12H2,1H3.
What are the key properties of 2-(butylamino)-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone?
2-(butylamino)-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone has a molecular weight of 277.37 g/mol, XLogP of 0.51, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(butylamino)-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone is sourced from PubChem (CID 108993062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).