1-[4-[4-(4-tert-butylphenyl)pyrimidin-2-yl]piperazin-1-yl]-2-phenylmethoxyethanone

C27H32N4O2 — CID 46081665

IUPAC1-[4-[4-(4-tert-butylphenyl)pyrimidin-2-yl]piperazin-1-yl]-2-phenylmethoxyethanone
SMILESCC(C)(C)c1ccc(-c2ccnc(N3CCN(C(=O)COCc4ccccc4)CC3)n2)cc1
InChIInChI=1S/C27H32N4O2/c1-27(2,3)23-11-9-22(10-12-23)24-13-14-28-26(29-24)31-17-15-30(16-18-31)25(32)20-33-19-21-7-5-4-6-8-21/h4-14H,15-20H2,1-3H3
InChIKeyWSGRDMNHLDHCBJ-UHFFFAOYSA-N
MW444.58 g/mol
LogP4.31
Rot. Bonds6

About 1-[4-[4-(4-tert-butylphenyl)pyrimidin-2-yl]piperazin-1-yl]-2-phenylmethoxyethanone

1-[4-[4-(4-tert-butylphenyl)pyrimidin-2-yl]piperazin-1-yl]-2-phenylmethoxyethanone (PubChem CID 46081665) has the molecular formula C27H32N4O2 and a molecular weight of 444.58 g/mol. Its IUPAC name is 1-[4-[4-(4-tert-butylphenyl)pyrimidin-2-yl]piperazin-1-yl]-2-phenylmethoxyethanone.

Molecular Properties

Compound Name1-[4-[4-(4-tert-butylphenyl)pyrimidin-2-yl]piperazin-1-yl]-2-phenylmethoxyethanone
PubChem CID46081665
Molecular FormulaC27H32N4O2
Molecular Weight444.58 g/mol
Exact Mass444.25
IUPAC Name1-[4-[4-(4-tert-butylphenyl)pyrimidin-2-yl]piperazin-1-yl]-2-phenylmethoxyethanone
SMILESCC(C)(C)c1ccc(-c2ccnc(N3CCN(C(=O)COCc4ccccc4)CC3)n2)cc1
InChIInChI=1S/C27H32N4O2/c1-27(2,3)23-11-9-22(10-12-23)24-13-14-28-26(29-24)31-17-15-30(16-18-31)25(32)20-33-19-21-7-5-4-6-8-21/h4-14H,15-20H2,1-3H3
InChIKeyWSGRDMNHLDHCBJ-UHFFFAOYSA-N
XLogP4.31
TPSA58.56 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.58
LogP ≤ 54.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 1-[4-[4-(4-tert-butylphenyl)pyrimidin-2-yl]piperazin-1-yl]-2-phenylmethoxyethanone with MolForge

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Related Compounds

(E)-1-[4-[4-(4-tert-butylphenyl)pyrimidin-2-yl]piperazin-1-yl]but-2-en-1-one
CID 45481240
1-[4-[4-(4-phenoxyphenyl)pyrimidin-2-yl]piperazin-1-yl]hexan-1-one
CID 46082185
ethyl 4-oxo-4-[4-[4-(4-phenoxyphenyl)pyrimidin-2-yl]piperazin-1-yl]butanoate
CID 46081743
1-[4-[6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]piperazin-1-yl]-2-phenylmethoxyethanone
CID 122343519
2-(4-tert-butylphenyl)-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone
CID 110766851
1-[4-[6-(4-methylpiperazin-1-yl)pyridazin-3-yl]piperazin-1-yl]-2-phenylmethoxyethanone
CID 122336438
methyl 3-[4-[4-(4-ethoxyphenyl)pyrimidin-2-yl]piperazin-1-yl]-3-oxopropanoate
CID 46081694
2-(1-methylpiperidin-2-yl)-1-[4-(4-phenylpyrimidin-2-yl)piperazin-1-yl]ethanone
CID 77089142
1-[4-[(1-methylimidazol-2-yl)methyl]piperazin-1-yl]-2-phenylmethoxyethanone
CID 86285845
1-[4-(4-phenylpyrimidin-2-yl)piperazin-1-yl]-2-pyrrolidin-3-ylethanone
CID 74239749
1-[4-(6-methyl-2-phenyl-5-propan-2-ylpyrimidin-4-yl)piperazin-1-yl]-2-phenylmethoxyethanone
CID 4104537
1-(azepan-1-yl)-2-phenylmethoxyethanone
CID 60646013

Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-(4-tert-butylphenyl)pyrimidin-2-yl]piperazin-1-yl]-2-phenylmethoxyethanone?
The IUPAC name of 1-[4-[4-(4-tert-butylphenyl)pyrimidin-2-yl]piperazin-1-yl]-2-phenylmethoxyethanone (CID 46081665) is 1-[4-[4-(4-tert-butylphenyl)pyrimidin-2-yl]piperazin-1-yl]-2-phenylmethoxyethanone.
What is the SMILES notation for 1-[4-[4-(4-tert-butylphenyl)pyrimidin-2-yl]piperazin-1-yl]-2-phenylmethoxyethanone?
The canonical SMILES for 1-[4-[4-(4-tert-butylphenyl)pyrimidin-2-yl]piperazin-1-yl]-2-phenylmethoxyethanone is CC(C)(C)c1ccc(-c2ccnc(N3CCN(C(=O)COCc4ccccc4)CC3)n2)cc1.
What is the InChIKey of 1-[4-[4-(4-tert-butylphenyl)pyrimidin-2-yl]piperazin-1-yl]-2-phenylmethoxyethanone?
The InChIKey is WSGRDMNHLDHCBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32N4O2/c1-27(2,3)23-11-9-22(10-12-23)24-13-14-28-26(29-24)31-17-15-30(16-18-31)25(32)20-33-19-21-7-5-4-6-8-21/h4-14H,15-20H2,1-3H3.
What are the key properties of 1-[4-[4-(4-tert-butylphenyl)pyrimidin-2-yl]piperazin-1-yl]-2-phenylmethoxyethanone?
1-[4-[4-(4-tert-butylphenyl)pyrimidin-2-yl]piperazin-1-yl]-2-phenylmethoxyethanone has a molecular weight of 444.58 g/mol, XLogP of 4.31, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-(4-tert-butylphenyl)pyrimidin-2-yl]piperazin-1-yl]-2-phenylmethoxyethanone is sourced from PubChem (CID 46081665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).