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

C25H30N6O4 — CID 122345414

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

(E)-1-[4-[6-(4,5-dimethylimidazol-1-yl)pyrimidin-4-yl]piperazin-1-yl]-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one (PubChem CID 122345414) has the molecular formula C25H30N6O4 and a molecular weight of 478.55 g/mol. Its IUPAC name is (E)-1-[4-[6-(4,5-dimethylimidazol-1-yl)pyrimidin-4-yl]piperazin-1-yl]-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one.

Molecular Properties

• Compound Name: (E)-1-[4-[6-(4,5-dimethylimidazol-1-yl)pyrimidin-4-yl]piperazin-1-yl]-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one
• PubChem CID: 122345414
• Molecular Formula: C25H30N6O4
• Molecular Weight: 478.55 g/mol
• Exact Mass: 478.23
• IUPAC Name: (E)-1-[4-[6-(4,5-dimethylimidazol-1-yl)pyrimidin-4-yl]piperazin-1-yl]-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one
• SMILES: COc1cc(/C=C/C(=O)N2CCN(c3cc(-n4cnc(C)c4C)ncn3)CC2)cc(OC)c1OC
• InChI: InChI=1S/C25H30N6O4/c1-17-18(2)31(16-28-17)23-14-22(26-15-27-23)29-8-10-30(11-9-29)24(32)7-6-19-12-20(33-3)25(35-5)21(13-19)34-4/h6-7,12-16H,8-11H2,1-5H3/b7-6+
• InChIKey: SFAQBNVAEROEHR-VOTSOKGWSA-N
• XLogP: 2.67
• TPSA: 94.84 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	478.55
LogP ≤ 5	2.67
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of (E)-1-[4-[6-(4,5-dimethylimidazol-1-yl)pyrimidin-4-yl]piperazin-1-yl]-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one (CID 122345414) is (E)-1-[4-[6-(4,5-dimethylimidazol-1-yl)pyrimidin-4-yl]piperazin-1-yl]-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one.

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

The canonical SMILES for (E)-1-[4-[6-(4,5-dimethylimidazol-1-yl)pyrimidin-4-yl]piperazin-1-yl]-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one is COc1cc(/C=C/C(=O)N2CCN(c3cc(-n4cnc(C)c4C)ncn3)CC2)cc(OC)c1OC.

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

The InChIKey is SFAQBNVAEROEHR-VOTSOKGWSA-N. The full InChI is InChI=1S/C25H30N6O4/c1-17-18(2)31(16-28-17)23-14-22(26-15-27-23)29-8-10-30(11-9-29)24(32)7-6-19-12-20(33-3)25(35-5)21(13-19)34-4/h6-7,12-16H,8-11H2,1-5H3/b7-6+.

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

(E)-1-[4-[6-(4,5-dimethylimidazol-1-yl)pyrimidin-4-yl]piperazin-1-yl]-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one has a molecular weight of 478.55 g/mol, XLogP of 2.67, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-1-[4-[6-(4,5-dimethylimidazol-1-yl)pyrimidin-4-yl]piperazin-1-yl]-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one is sourced from PubChem (CID 122345414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).