3-(2,4-dimethoxypyrimidin-5-yl)-1-[4-[1-[(3,4,5-trimethoxyphenyl)methyl]imidazol-2-yl]piperidin-1-yl]prop-2-en-1-one

C27H33N5O6 — CID 3871927

About 3-(2,4-dimethoxypyrimidin-5-yl)-1-[4-[1-[(3,4,5-trimethoxyphenyl)methyl]imidazol-2-yl]piperidin-1-yl]prop-2-en-1-one

3-(2,4-dimethoxypyrimidin-5-yl)-1-[4-[1-[(3,4,5-trimethoxyphenyl)methyl]imidazol-2-yl]piperidin-1-yl]prop-2-en-1-one (PubChem CID 3871927) has the molecular formula C27H33N5O6 and a molecular weight of 523.59 g/mol. Its IUPAC name is 3-(2,4-dimethoxypyrimidin-5-yl)-1-[4-[1-[(3,4,5-trimethoxyphenyl)methyl]imidazol-2-yl]piperidin-1-yl]prop-2-en-1-one.

Molecular Properties

• Compound Name: 3-(2,4-dimethoxypyrimidin-5-yl)-1-[4-[1-[(3,4,5-trimethoxyphenyl)methyl]imidazol-2-yl]piperidin-1-yl]prop-2-en-1-one
• PubChem CID: 3871927
• Molecular Formula: C27H33N5O6
• Molecular Weight: 523.59 g/mol
• Exact Mass: 523.24
• IUPAC Name: 3-(2,4-dimethoxypyrimidin-5-yl)-1-[4-[1-[(3,4,5-trimethoxyphenyl)methyl]imidazol-2-yl]piperidin-1-yl]prop-2-en-1-one
• SMILES: COc1ncc(C=CC(=O)N2CCC(c3nccn3Cc3cc(OC)c(OC)c(OC)c3)CC2)c(OC)n1
• InChI: InChI=1S/C27H33N5O6/c1-34-21-14-18(15-22(35-2)24(21)36-3)17-32-13-10-28-25(32)19-8-11-31(12-9-19)23(33)7-6-20-16-29-27(38-5)30-26(20)37-4/h6-7,10,13-16,19H,8-9,11-12,17H2,1-5H3
• InChIKey: YZBMFXUJBZWJOT-UHFFFAOYSA-N
• XLogP: 3.18
• TPSA: 110.06 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	523.59
LogP ≤ 5	3.18
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-(2,4-dimethoxypyrimidin-5-yl)-1-[4-[1-[(3,4,5-trimethoxyphenyl)methyl]imidazol-2-yl]piperidin-1-yl]prop-2-en-1-one?

The IUPAC name of 3-(2,4-dimethoxypyrimidin-5-yl)-1-[4-[1-[(3,4,5-trimethoxyphenyl)methyl]imidazol-2-yl]piperidin-1-yl]prop-2-en-1-one (CID 3871927) is 3-(2,4-dimethoxypyrimidin-5-yl)-1-[4-[1-[(3,4,5-trimethoxyphenyl)methyl]imidazol-2-yl]piperidin-1-yl]prop-2-en-1-one.

What is the SMILES notation for 3-(2,4-dimethoxypyrimidin-5-yl)-1-[4-[1-[(3,4,5-trimethoxyphenyl)methyl]imidazol-2-yl]piperidin-1-yl]prop-2-en-1-one?

The canonical SMILES for 3-(2,4-dimethoxypyrimidin-5-yl)-1-[4-[1-[(3,4,5-trimethoxyphenyl)methyl]imidazol-2-yl]piperidin-1-yl]prop-2-en-1-one is COc1ncc(C=CC(=O)N2CCC(c3nccn3Cc3cc(OC)c(OC)c(OC)c3)CC2)c(OC)n1.

What is the InChIKey of 3-(2,4-dimethoxypyrimidin-5-yl)-1-[4-[1-[(3,4,5-trimethoxyphenyl)methyl]imidazol-2-yl]piperidin-1-yl]prop-2-en-1-one?

The InChIKey is YZBMFXUJBZWJOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33N5O6/c1-34-21-14-18(15-22(35-2)24(21)36-3)17-32-13-10-28-25(32)19-8-11-31(12-9-19)23(33)7-6-20-16-29-27(38-5)30-26(20)37-4/h6-7,10,13-16,19H,8-9,11-12,17H2,1-5H3.

What are the key properties of 3-(2,4-dimethoxypyrimidin-5-yl)-1-[4-[1-[(3,4,5-trimethoxyphenyl)methyl]imidazol-2-yl]piperidin-1-yl]prop-2-en-1-one?

3-(2,4-dimethoxypyrimidin-5-yl)-1-[4-[1-[(3,4,5-trimethoxyphenyl)methyl]imidazol-2-yl]piperidin-1-yl]prop-2-en-1-one has a molecular weight of 523.59 g/mol, XLogP of 3.18, 10 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(2,4-dimethoxypyrimidin-5-yl)-1-[4-[1-[(3,4,5-trimethoxyphenyl)methyl]imidazol-2-yl]piperidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 3871927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).