1-[4-[4-(4-phenoxyphenyl)pyrimidin-2-yl]piperazin-1-yl]hexan-1-one

C26H30N4O2 — CID 46082185

IUPAC1-[4-[4-(4-phenoxyphenyl)pyrimidin-2-yl]piperazin-1-yl]hexan-1-one
SMILESCCCCCC(=O)N1CCN(c2nccc(-c3ccc(Oc4ccccc4)cc3)n2)CC1
InChIInChI=1S/C26H30N4O2/c1-2-3-5-10-25(31)29-17-19-30(20-18-29)26-27-16-15-24(28-26)21-11-13-23(14-12-21)32-22-8-6-4-7-9-22/h4,6-9,11-16H,2-3,5,10,17-20H2,1H3
InChIKeyUXPAUYPRTNICQB-UHFFFAOYSA-N
MW430.55 g/mol
LogP5.16
Rot. Bonds8

About 1-[4-[4-(4-phenoxyphenyl)pyrimidin-2-yl]piperazin-1-yl]hexan-1-one

1-[4-[4-(4-phenoxyphenyl)pyrimidin-2-yl]piperazin-1-yl]hexan-1-one (PubChem CID 46082185) has the molecular formula C26H30N4O2 and a molecular weight of 430.55 g/mol. Its IUPAC name is 1-[4-[4-(4-phenoxyphenyl)pyrimidin-2-yl]piperazin-1-yl]hexan-1-one.

Molecular Properties

Compound Name1-[4-[4-(4-phenoxyphenyl)pyrimidin-2-yl]piperazin-1-yl]hexan-1-one
PubChem CID46082185
Molecular FormulaC26H30N4O2
Molecular Weight430.55 g/mol
Exact Mass430.24
IUPAC Name1-[4-[4-(4-phenoxyphenyl)pyrimidin-2-yl]piperazin-1-yl]hexan-1-one
SMILESCCCCCC(=O)N1CCN(c2nccc(-c3ccc(Oc4ccccc4)cc3)n2)CC1
InChIInChI=1S/C26H30N4O2/c1-2-3-5-10-25(31)29-17-19-30(20-18-29)26-27-16-15-24(28-26)21-11-13-23(14-12-21)32-22-8-6-4-7-9-22/h4,6-9,11-16H,2-3,5,10,17-20H2,1H3
InChIKeyUXPAUYPRTNICQB-UHFFFAOYSA-N
XLogP5.16
TPSA58.56 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.55
LogP ≤ 55.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl 4-oxo-4-[4-[4-(4-phenoxyphenyl)pyrimidin-2-yl]piperazin-1-yl]butanoate
CID 46081743
(6-chloro-3-pyridinyl)-[4-[4-(4-phenoxyphenyl)pyrimidin-2-yl]piperazin-1-yl]methanone
CID 46081731
methyl 3-[4-[4-(4-ethoxyphenyl)pyrimidin-2-yl]piperazin-1-yl]-3-oxopropanoate
CID 46081694
1-[4-[4-(4-tert-butylphenyl)pyrimidin-2-yl]piperazin-1-yl]-2-phenylmethoxyethanone
CID 46081665
[3-fluoro-5-(trifluoromethyl)phenyl]-[4-[4-(4-phenoxyphenyl)pyrimidin-2-yl]piperazin-1-yl]methanone
CID 46081990
2-(1-methylpiperidin-2-yl)-1-[4-(4-phenylpyrimidin-2-yl)piperazin-1-yl]ethanone
CID 77089142
2-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-4-(4-phenoxyphenyl)pyrimidine
CID 46081952
4-phenoxy-1-[4-(2-phenylpyrimidin-4-yl)piperazin-1-yl]butan-1-one
CID 56537482
(3,5-dimethoxyphenyl)-[4-[4-(4-ethoxyphenyl)pyrimidin-2-yl]piperazin-1-yl]methanone
CID 46082012
5-oxo-5-[4-(4-phenoxyphenyl)piperazin-1-yl]pentanoic acid
CID 2051581
1-[4-(4-phenylpyrimidin-2-yl)piperazin-1-yl]-2-pyrrolidin-3-ylethanone
CID 74239749
N-[(2S)-2-methoxypropyl]-4-(4-phenylpyrimidin-2-yl)piperazine-1-carboxamide
CID 125448423

Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-(4-phenoxyphenyl)pyrimidin-2-yl]piperazin-1-yl]hexan-1-one?
The IUPAC name of 1-[4-[4-(4-phenoxyphenyl)pyrimidin-2-yl]piperazin-1-yl]hexan-1-one (CID 46082185) is 1-[4-[4-(4-phenoxyphenyl)pyrimidin-2-yl]piperazin-1-yl]hexan-1-one.
What is the SMILES notation for 1-[4-[4-(4-phenoxyphenyl)pyrimidin-2-yl]piperazin-1-yl]hexan-1-one?
The canonical SMILES for 1-[4-[4-(4-phenoxyphenyl)pyrimidin-2-yl]piperazin-1-yl]hexan-1-one is CCCCCC(=O)N1CCN(c2nccc(-c3ccc(Oc4ccccc4)cc3)n2)CC1.
What is the InChIKey of 1-[4-[4-(4-phenoxyphenyl)pyrimidin-2-yl]piperazin-1-yl]hexan-1-one?
The InChIKey is UXPAUYPRTNICQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N4O2/c1-2-3-5-10-25(31)29-17-19-30(20-18-29)26-27-16-15-24(28-26)21-11-13-23(14-12-21)32-22-8-6-4-7-9-22/h4,6-9,11-16H,2-3,5,10,17-20H2,1H3.
What are the key properties of 1-[4-[4-(4-phenoxyphenyl)pyrimidin-2-yl]piperazin-1-yl]hexan-1-one?
1-[4-[4-(4-phenoxyphenyl)pyrimidin-2-yl]piperazin-1-yl]hexan-1-one has a molecular weight of 430.55 g/mol, XLogP of 5.16, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-(4-phenoxyphenyl)pyrimidin-2-yl]piperazin-1-yl]hexan-1-one is sourced from PubChem (CID 46082185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).