methyl (2S)-2-[2-(3-bromophenyl)-7-methyl-5-(4-methyl-4-prop-2-enoxypiperidin-1-yl)imidazo[1,2-a]pyrimidin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate

C29H37BrN4O4 — CID 118325984

About methyl (2S)-2-[2-(3-bromophenyl)-7-methyl-5-(4-methyl-4-prop-2-enoxypiperidin-1-yl)imidazo[1,2-a]pyrimidin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate

methyl (2S)-2-[2-(3-bromophenyl)-7-methyl-5-(4-methyl-4-prop-2-enoxypiperidin-1-yl)imidazo[1,2-a]pyrimidin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate (PubChem CID 118325984) has the molecular formula C29H37BrN4O4 and a molecular weight of 585.54 g/mol. Its IUPAC name is methyl (2S)-2-[2-(3-bromophenyl)-7-methyl-5-(4-methyl-4-prop-2-enoxypiperidin-1-yl)imidazo[1,2-a]pyrimidin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate.

Molecular Properties

• Compound Name: methyl (2S)-2-[2-(3-bromophenyl)-7-methyl-5-(4-methyl-4-prop-2-enoxypiperidin-1-yl)imidazo[1,2-a]pyrimidin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate
• PubChem CID: 118325984
• Molecular Formula: C29H37BrN4O4
• Molecular Weight: 585.54 g/mol
• Exact Mass: 584.20
• IUPAC Name: methyl (2S)-2-[2-(3-bromophenyl)-7-methyl-5-(4-methyl-4-prop-2-enoxypiperidin-1-yl)imidazo[1,2-a]pyrimidin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate
• SMILES: C=CCOC1(C)CCN(c2c([C@H](OC(C)(C)C)C(=O)OC)c(C)nc3nc(-c4cccc(Br)c4)cn23)CC1
• InChI: InChI=1S/C29H37BrN4O4/c1-8-16-37-29(6)12-14-33(15-13-29)25-23(24(26(35)36-7)38-28(3,4)5)19(2)31-27-32-22(18-34(25)27)20-10-9-11-21(30)17-20/h8-11,17-18,24H,1,12-16H2,2-7H3/t24-/m0/s1
• InChIKey: DLFXPQSSJOTZMD-DEOSSOPVSA-N
• XLogP: 6.06
• TPSA: 78.19 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	585.54
LogP ≤ 5	6.06
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[2-(3-bromophenyl)-7-methyl-5-(4-methyl-4-prop-2-enoxypiperidin-1-yl)imidazo[1,2-a]pyrimidin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate?

The IUPAC name of methyl (2S)-2-[2-(3-bromophenyl)-7-methyl-5-(4-methyl-4-prop-2-enoxypiperidin-1-yl)imidazo[1,2-a]pyrimidin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate (CID 118325984) is methyl (2S)-2-[2-(3-bromophenyl)-7-methyl-5-(4-methyl-4-prop-2-enoxypiperidin-1-yl)imidazo[1,2-a]pyrimidin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate.

What is the SMILES notation for methyl (2S)-2-[2-(3-bromophenyl)-7-methyl-5-(4-methyl-4-prop-2-enoxypiperidin-1-yl)imidazo[1,2-a]pyrimidin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate?

The canonical SMILES for methyl (2S)-2-[2-(3-bromophenyl)-7-methyl-5-(4-methyl-4-prop-2-enoxypiperidin-1-yl)imidazo[1,2-a]pyrimidin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate is C=CCOC1(C)CCN(c2c([C@H](OC(C)(C)C)C(=O)OC)c(C)nc3nc(-c4cccc(Br)c4)cn23)CC1.

What is the InChIKey of methyl (2S)-2-[2-(3-bromophenyl)-7-methyl-5-(4-methyl-4-prop-2-enoxypiperidin-1-yl)imidazo[1,2-a]pyrimidin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate?

The InChIKey is DLFXPQSSJOTZMD-DEOSSOPVSA-N. The full InChI is InChI=1S/C29H37BrN4O4/c1-8-16-37-29(6)12-14-33(15-13-29)25-23(24(26(35)36-7)38-28(3,4)5)19(2)31-27-32-22(18-34(25)27)20-10-9-11-21(30)17-20/h8-11,17-18,24H,1,12-16H2,2-7H3/t24-/m0/s1.

What are the key properties of methyl (2S)-2-[2-(3-bromophenyl)-7-methyl-5-(4-methyl-4-prop-2-enoxypiperidin-1-yl)imidazo[1,2-a]pyrimidin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate?

methyl (2S)-2-[2-(3-bromophenyl)-7-methyl-5-(4-methyl-4-prop-2-enoxypiperidin-1-yl)imidazo[1,2-a]pyrimidin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate has a molecular weight of 585.54 g/mol, XLogP of 6.06, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2S)-2-[2-(3-bromophenyl)-7-methyl-5-(4-methyl-4-prop-2-enoxypiperidin-1-yl)imidazo[1,2-a]pyrimidin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate is sourced from PubChem (CID 118325984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).