(E)-1-[4-[4-(4-tert-butylphenyl)pyrimidin-2-yl]piperazin-1-yl]but-2-en-1-one

C22H28N4O — CID 45481240

IUPAC(E)-1-[4-[4-(4-tert-butylphenyl)pyrimidin-2-yl]piperazin-1-yl]but-2-en-1-one
SMILESC/C=C/C(=O)N1CCN(c2nccc(-c3ccc(C(C)(C)C)cc3)n2)CC1
InChIInChI=1S/C22H28N4O/c1-5-6-20(27)25-13-15-26(16-14-25)21-23-12-11-19(24-21)17-7-9-18(10-8-17)22(2,3)4/h5-12H,13-16H2,1-4H3/b6-5+
InChIKeyVSZQBJFVAVSVMK-AATRIKPKSA-N
MW364.49 g/mol
LogP3.67
Rot. Bonds3

About (E)-1-[4-[4-(4-tert-butylphenyl)pyrimidin-2-yl]piperazin-1-yl]but-2-en-1-one

(E)-1-[4-[4-(4-tert-butylphenyl)pyrimidin-2-yl]piperazin-1-yl]but-2-en-1-one (PubChem CID 45481240) has the molecular formula C22H28N4O and a molecular weight of 364.49 g/mol. Its IUPAC name is (E)-1-[4-[4-(4-tert-butylphenyl)pyrimidin-2-yl]piperazin-1-yl]but-2-en-1-one.

Molecular Properties

Compound Name(E)-1-[4-[4-(4-tert-butylphenyl)pyrimidin-2-yl]piperazin-1-yl]but-2-en-1-one
PubChem CID45481240
Molecular FormulaC22H28N4O
Molecular Weight364.49 g/mol
Exact Mass364.23
IUPAC Name(E)-1-[4-[4-(4-tert-butylphenyl)pyrimidin-2-yl]piperazin-1-yl]but-2-en-1-one
SMILESC/C=C/C(=O)N1CCN(c2nccc(-c3ccc(C(C)(C)C)cc3)n2)CC1
InChIInChI=1S/C22H28N4O/c1-5-6-20(27)25-13-15-26(16-14-25)21-23-12-11-19(24-21)17-7-9-18(10-8-17)22(2,3)4/h5-12H,13-16H2,1-4H3/b6-5+
InChIKeyVSZQBJFVAVSVMK-AATRIKPKSA-N
XLogP3.67
TPSA49.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.49
LogP ≤ 53.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-1-[4-[4-(4-tert-butylphenyl)pyrimidin-2-yl]piperazin-1-yl]but-2-en-1-one?
The IUPAC name of (E)-1-[4-[4-(4-tert-butylphenyl)pyrimidin-2-yl]piperazin-1-yl]but-2-en-1-one (CID 45481240) is (E)-1-[4-[4-(4-tert-butylphenyl)pyrimidin-2-yl]piperazin-1-yl]but-2-en-1-one.
What is the SMILES notation for (E)-1-[4-[4-(4-tert-butylphenyl)pyrimidin-2-yl]piperazin-1-yl]but-2-en-1-one?
The canonical SMILES for (E)-1-[4-[4-(4-tert-butylphenyl)pyrimidin-2-yl]piperazin-1-yl]but-2-en-1-one is C/C=C/C(=O)N1CCN(c2nccc(-c3ccc(C(C)(C)C)cc3)n2)CC1.
What is the InChIKey of (E)-1-[4-[4-(4-tert-butylphenyl)pyrimidin-2-yl]piperazin-1-yl]but-2-en-1-one?
The InChIKey is VSZQBJFVAVSVMK-AATRIKPKSA-N. The full InChI is InChI=1S/C22H28N4O/c1-5-6-20(27)25-13-15-26(16-14-25)21-23-12-11-19(24-21)17-7-9-18(10-8-17)22(2,3)4/h5-12H,13-16H2,1-4H3/b6-5+.
What are the key properties of (E)-1-[4-[4-(4-tert-butylphenyl)pyrimidin-2-yl]piperazin-1-yl]but-2-en-1-one?
(E)-1-[4-[4-(4-tert-butylphenyl)pyrimidin-2-yl]piperazin-1-yl]but-2-en-1-one has a molecular weight of 364.49 g/mol, XLogP of 3.67, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[4-[4-(4-tert-butylphenyl)pyrimidin-2-yl]piperazin-1-yl]but-2-en-1-one is sourced from PubChem (CID 45481240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).