[3-(imidazol-1-ylmethyl)phenyl]-[(2S)-2-[4-methyl-6-(4-methylphenoxy)pyrimidin-2-yl]piperidin-1-yl]methanone

C28H29N5O2 — CID 125003401

About [3-(imidazol-1-ylmethyl)phenyl]-[(2S)-2-[4-methyl-6-(4-methylphenoxy)pyrimidin-2-yl]piperidin-1-yl]methanone

[3-(imidazol-1-ylmethyl)phenyl]-[(2S)-2-[4-methyl-6-(4-methylphenoxy)pyrimidin-2-yl]piperidin-1-yl]methanone (PubChem CID 125003401) has the molecular formula C28H29N5O2 and a molecular weight of 467.57 g/mol. Its IUPAC name is [3-(imidazol-1-ylmethyl)phenyl]-[(2S)-2-[4-methyl-6-(4-methylphenoxy)pyrimidin-2-yl]piperidin-1-yl]methanone.

Molecular Properties

• Compound Name: [3-(imidazol-1-ylmethyl)phenyl]-[(2S)-2-[4-methyl-6-(4-methylphenoxy)pyrimidin-2-yl]piperidin-1-yl]methanone
• PubChem CID: 125003401
• Molecular Formula: C28H29N5O2
• Molecular Weight: 467.57 g/mol
• Exact Mass: 467.23
• IUPAC Name: [3-(imidazol-1-ylmethyl)phenyl]-[(2S)-2-[4-methyl-6-(4-methylphenoxy)pyrimidin-2-yl]piperidin-1-yl]methanone
• SMILES: Cc1ccc(Oc2cc(C)nc([C@@H]3CCCCN3C(=O)c3cccc(Cn4ccnc4)c3)n2)cc1
• InChI: InChI=1S/C28H29N5O2/c1-20-9-11-24(12-10-20)35-26-16-21(2)30-27(31-26)25-8-3-4-14-33(25)28(34)23-7-5-6-22(17-23)18-32-15-13-29-19-32/h5-7,9-13,15-17,19,25H,3-4,8,14,18H2,1-2H3/t25-/m0/s1
• InChIKey: SRHGGHJPYTUTEB-VWLOTQADSA-N
• XLogP: 5.50
• TPSA: 73.14 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	467.57
LogP ≤ 5	5.50
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of [3-(imidazol-1-ylmethyl)phenyl]-[(2S)-2-[4-methyl-6-(4-methylphenoxy)pyrimidin-2-yl]piperidin-1-yl]methanone?

The IUPAC name of [3-(imidazol-1-ylmethyl)phenyl]-[(2S)-2-[4-methyl-6-(4-methylphenoxy)pyrimidin-2-yl]piperidin-1-yl]methanone (CID 125003401) is [3-(imidazol-1-ylmethyl)phenyl]-[(2S)-2-[4-methyl-6-(4-methylphenoxy)pyrimidin-2-yl]piperidin-1-yl]methanone.

What is the SMILES notation for [3-(imidazol-1-ylmethyl)phenyl]-[(2S)-2-[4-methyl-6-(4-methylphenoxy)pyrimidin-2-yl]piperidin-1-yl]methanone?

The canonical SMILES for [3-(imidazol-1-ylmethyl)phenyl]-[(2S)-2-[4-methyl-6-(4-methylphenoxy)pyrimidin-2-yl]piperidin-1-yl]methanone is Cc1ccc(Oc2cc(C)nc([C@@H]3CCCCN3C(=O)c3cccc(Cn4ccnc4)c3)n2)cc1.

What is the InChIKey of [3-(imidazol-1-ylmethyl)phenyl]-[(2S)-2-[4-methyl-6-(4-methylphenoxy)pyrimidin-2-yl]piperidin-1-yl]methanone?

The InChIKey is SRHGGHJPYTUTEB-VWLOTQADSA-N. The full InChI is InChI=1S/C28H29N5O2/c1-20-9-11-24(12-10-20)35-26-16-21(2)30-27(31-26)25-8-3-4-14-33(25)28(34)23-7-5-6-22(17-23)18-32-15-13-29-19-32/h5-7,9-13,15-17,19,25H,3-4,8,14,18H2,1-2H3/t25-/m0/s1.

What are the key properties of [3-(imidazol-1-ylmethyl)phenyl]-[(2S)-2-[4-methyl-6-(4-methylphenoxy)pyrimidin-2-yl]piperidin-1-yl]methanone?

[3-(imidazol-1-ylmethyl)phenyl]-[(2S)-2-[4-methyl-6-(4-methylphenoxy)pyrimidin-2-yl]piperidin-1-yl]methanone has a molecular weight of 467.57 g/mol, XLogP of 5.50, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [3-(imidazol-1-ylmethyl)phenyl]-[(2S)-2-[4-methyl-6-(4-methylphenoxy)pyrimidin-2-yl]piperidin-1-yl]methanone is sourced from PubChem (CID 125003401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).