(E)-3-(4-chlorophenyl)-1-[4-[6-(4,5-dimethylimidazol-1-yl)-2-methylpyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one

C23H25ClN6O — CID 122345200

About (E)-3-(4-chlorophenyl)-1-[4-[6-(4,5-dimethylimidazol-1-yl)-2-methylpyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one

(E)-3-(4-chlorophenyl)-1-[4-[6-(4,5-dimethylimidazol-1-yl)-2-methylpyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one (PubChem CID 122345200) has the molecular formula C23H25ClN6O and a molecular weight of 436.95 g/mol. Its IUPAC name is (E)-3-(4-chlorophenyl)-1-[4-[6-(4,5-dimethylimidazol-1-yl)-2-methylpyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one.

Molecular Properties

• Compound Name: (E)-3-(4-chlorophenyl)-1-[4-[6-(4,5-dimethylimidazol-1-yl)-2-methylpyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one
• PubChem CID: 122345200
• Molecular Formula: C23H25ClN6O
• Molecular Weight: 436.95 g/mol
• Exact Mass: 436.18
• IUPAC Name: (E)-3-(4-chlorophenyl)-1-[4-[6-(4,5-dimethylimidazol-1-yl)-2-methylpyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one
• SMILES: Cc1nc(N2CCN(C(=O)/C=C/c3ccc(Cl)cc3)CC2)cc(-n2cnc(C)c2C)n1
• InChI: InChI=1S/C23H25ClN6O/c1-16-17(2)30(15-25-16)22-14-21(26-18(3)27-22)28-10-12-29(13-11-28)23(31)9-6-19-4-7-20(24)8-5-19/h4-9,14-15H,10-13H2,1-3H3/b9-6+
• InChIKey: LPTHZGLOPJFMAB-RMKNXTFCSA-N
• XLogP: 3.60
• TPSA: 67.15 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	436.95
LogP ≤ 5	3.60
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (E)-3-(4-chlorophenyl)-1-[4-[6-(4,5-dimethylimidazol-1-yl)-2-methylpyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one?

The IUPAC name of (E)-3-(4-chlorophenyl)-1-[4-[6-(4,5-dimethylimidazol-1-yl)-2-methylpyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one (CID 122345200) is (E)-3-(4-chlorophenyl)-1-[4-[6-(4,5-dimethylimidazol-1-yl)-2-methylpyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one.

What is the SMILES notation for (E)-3-(4-chlorophenyl)-1-[4-[6-(4,5-dimethylimidazol-1-yl)-2-methylpyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one?

The canonical SMILES for (E)-3-(4-chlorophenyl)-1-[4-[6-(4,5-dimethylimidazol-1-yl)-2-methylpyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one is Cc1nc(N2CCN(C(=O)/C=C/c3ccc(Cl)cc3)CC2)cc(-n2cnc(C)c2C)n1.

What is the InChIKey of (E)-3-(4-chlorophenyl)-1-[4-[6-(4,5-dimethylimidazol-1-yl)-2-methylpyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one?

The InChIKey is LPTHZGLOPJFMAB-RMKNXTFCSA-N. The full InChI is InChI=1S/C23H25ClN6O/c1-16-17(2)30(15-25-16)22-14-21(26-18(3)27-22)28-10-12-29(13-11-28)23(31)9-6-19-4-7-20(24)8-5-19/h4-9,14-15H,10-13H2,1-3H3/b9-6+.

What are the key properties of (E)-3-(4-chlorophenyl)-1-[4-[6-(4,5-dimethylimidazol-1-yl)-2-methylpyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one?

(E)-3-(4-chlorophenyl)-1-[4-[6-(4,5-dimethylimidazol-1-yl)-2-methylpyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one has a molecular weight of 436.95 g/mol, XLogP of 3.60, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-3-(4-chlorophenyl)-1-[4-[6-(4,5-dimethylimidazol-1-yl)-2-methylpyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 122345200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).