(E)-2-[4-(2-methyl-6-phenylpyrimidin-4-yl)piperazine-1-carbonyl]-3-phenylprop-2-enenitrile

C25H23N5O — CID 108759837

About (E)-2-[4-(2-methyl-6-phenylpyrimidin-4-yl)piperazine-1-carbonyl]-3-phenylprop-2-enenitrile

(E)-2-[4-(2-methyl-6-phenylpyrimidin-4-yl)piperazine-1-carbonyl]-3-phenylprop-2-enenitrile (PubChem CID 108759837) has the molecular formula C25H23N5O and a molecular weight of 409.49 g/mol. Its IUPAC name is (E)-2-[4-(2-methyl-6-phenylpyrimidin-4-yl)piperazine-1-carbonyl]-3-phenylprop-2-enenitrile.

Molecular Properties

• Compound Name: (E)-2-[4-(2-methyl-6-phenylpyrimidin-4-yl)piperazine-1-carbonyl]-3-phenylprop-2-enenitrile
• PubChem CID: 108759837
• Molecular Formula: C25H23N5O
• Molecular Weight: 409.49 g/mol
• Exact Mass: 409.19
• IUPAC Name: (E)-2-[4-(2-methyl-6-phenylpyrimidin-4-yl)piperazine-1-carbonyl]-3-phenylprop-2-enenitrile
• SMILES: Cc1nc(-c2ccccc2)cc(N2CCN(C(=O)/C(C#N)=C/c3ccccc3)CC2)n1
• InChI: InChI=1S/C25H23N5O/c1-19-27-23(21-10-6-3-7-11-21)17-24(28-19)29-12-14-30(15-13-29)25(31)22(18-26)16-20-8-4-2-5-9-20/h2-11,16-17H,12-15H2,1H3/b22-16+
• InChIKey: ZRIUTMFZYYEJNJ-CJLVFECKSA-N
• XLogP: 3.71
• TPSA: 73.12 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	409.49
LogP ≤ 5	3.71
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (E)-2-[4-(2-methyl-6-phenylpyrimidin-4-yl)piperazine-1-carbonyl]-3-phenylprop-2-enenitrile?

The IUPAC name of (E)-2-[4-(2-methyl-6-phenylpyrimidin-4-yl)piperazine-1-carbonyl]-3-phenylprop-2-enenitrile (CID 108759837) is (E)-2-[4-(2-methyl-6-phenylpyrimidin-4-yl)piperazine-1-carbonyl]-3-phenylprop-2-enenitrile.

What is the SMILES notation for (E)-2-[4-(2-methyl-6-phenylpyrimidin-4-yl)piperazine-1-carbonyl]-3-phenylprop-2-enenitrile?

The canonical SMILES for (E)-2-[4-(2-methyl-6-phenylpyrimidin-4-yl)piperazine-1-carbonyl]-3-phenylprop-2-enenitrile is Cc1nc(-c2ccccc2)cc(N2CCN(C(=O)/C(C#N)=C/c3ccccc3)CC2)n1.

What is the InChIKey of (E)-2-[4-(2-methyl-6-phenylpyrimidin-4-yl)piperazine-1-carbonyl]-3-phenylprop-2-enenitrile?

The InChIKey is ZRIUTMFZYYEJNJ-CJLVFECKSA-N. The full InChI is InChI=1S/C25H23N5O/c1-19-27-23(21-10-6-3-7-11-21)17-24(28-19)29-12-14-30(15-13-29)25(31)22(18-26)16-20-8-4-2-5-9-20/h2-11,16-17H,12-15H2,1H3/b22-16+.

What are the key properties of (E)-2-[4-(2-methyl-6-phenylpyrimidin-4-yl)piperazine-1-carbonyl]-3-phenylprop-2-enenitrile?

(E)-2-[4-(2-methyl-6-phenylpyrimidin-4-yl)piperazine-1-carbonyl]-3-phenylprop-2-enenitrile has a molecular weight of 409.49 g/mol, XLogP of 3.71, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-2-[4-(2-methyl-6-phenylpyrimidin-4-yl)piperazine-1-carbonyl]-3-phenylprop-2-enenitrile is sourced from PubChem (CID 108759837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).