(E)-3-[2-[5-(1-adamantyl)-2-methyl-4-phenylmethoxyphenyl]pyrimidin-5-yl]prop-2-enoic acid

C31H32N2O3 — CID 70922113

About (E)-3-[2-[5-(1-adamantyl)-2-methyl-4-phenylmethoxyphenyl]pyrimidin-5-yl]prop-2-enoic acid

(E)-3-[2-[5-(1-adamantyl)-2-methyl-4-phenylmethoxyphenyl]pyrimidin-5-yl]prop-2-enoic acid (PubChem CID 70922113) has the molecular formula C31H32N2O3 and a molecular weight of 480.61 g/mol. Its IUPAC name is (E)-3-[2-[5-(1-adamantyl)-2-methyl-4-phenylmethoxyphenyl]pyrimidin-5-yl]prop-2-enoic acid.

Molecular Properties

• Compound Name: (E)-3-[2-[5-(1-adamantyl)-2-methyl-4-phenylmethoxyphenyl]pyrimidin-5-yl]prop-2-enoic acid
• PubChem CID: 70922113
• Molecular Formula: C31H32N2O3
• Molecular Weight: 480.61 g/mol
• Exact Mass: 480.24
• IUPAC Name: (E)-3-[2-[5-(1-adamantyl)-2-methyl-4-phenylmethoxyphenyl]pyrimidin-5-yl]prop-2-enoic acid
• SMILES: Cc1cc(OCc2ccccc2)c(C23CC4CC(CC(C4)C2)C3)cc1-c1ncc(/C=C/C(=O)O)cn1
• InChI: InChI=1S/C31H32N2O3/c1-20-9-28(36-19-21-5-3-2-4-6-21)27(31-14-23-10-24(15-31)12-25(11-23)16-31)13-26(20)30-32-17-22(18-33-30)7-8-29(34)35/h2-9,13,17-18,23-25H,10-12,14-16,19H2,1H3,(H,34,35)/b8-7+
• InChIKey: AGXHSRXSBRTTIZ-BQYQJAHWSA-N
• XLogP: 6.60
• TPSA: 72.31 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	480.61
LogP ≤ 5	6.60
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (E)-3-[2-[5-(1-adamantyl)-2-methyl-4-phenylmethoxyphenyl]pyrimidin-5-yl]prop-2-enoic acid?

The IUPAC name of (E)-3-[2-[5-(1-adamantyl)-2-methyl-4-phenylmethoxyphenyl]pyrimidin-5-yl]prop-2-enoic acid (CID 70922113) is (E)-3-[2-[5-(1-adamantyl)-2-methyl-4-phenylmethoxyphenyl]pyrimidin-5-yl]prop-2-enoic acid.

What is the SMILES notation for (E)-3-[2-[5-(1-adamantyl)-2-methyl-4-phenylmethoxyphenyl]pyrimidin-5-yl]prop-2-enoic acid?

The canonical SMILES for (E)-3-[2-[5-(1-adamantyl)-2-methyl-4-phenylmethoxyphenyl]pyrimidin-5-yl]prop-2-enoic acid is Cc1cc(OCc2ccccc2)c(C23CC4CC(CC(C4)C2)C3)cc1-c1ncc(/C=C/C(=O)O)cn1.

What is the InChIKey of (E)-3-[2-[5-(1-adamantyl)-2-methyl-4-phenylmethoxyphenyl]pyrimidin-5-yl]prop-2-enoic acid?

The InChIKey is AGXHSRXSBRTTIZ-BQYQJAHWSA-N. The full InChI is InChI=1S/C31H32N2O3/c1-20-9-28(36-19-21-5-3-2-4-6-21)27(31-14-23-10-24(15-31)12-25(11-23)16-31)13-26(20)30-32-17-22(18-33-30)7-8-29(34)35/h2-9,13,17-18,23-25H,10-12,14-16,19H2,1H3,(H,34,35)/b8-7+.

What are the key properties of (E)-3-[2-[5-(1-adamantyl)-2-methyl-4-phenylmethoxyphenyl]pyrimidin-5-yl]prop-2-enoic acid?

(E)-3-[2-[5-(1-adamantyl)-2-methyl-4-phenylmethoxyphenyl]pyrimidin-5-yl]prop-2-enoic acid has a molecular weight of 480.61 g/mol, XLogP of 6.60, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-3-[2-[5-(1-adamantyl)-2-methyl-4-phenylmethoxyphenyl]pyrimidin-5-yl]prop-2-enoic acid is sourced from PubChem (CID 70922113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).