2-hydroxypropane-1,2,3-tricarboxylic acid;2-(2-methylphenyl)-5-[[4-(2-methylprop-2-enyl)piperazin-1-yl]methyl]pyrimidine

C26H34N4O7 — CID 118747334

About 2-hydroxypropane-1,2,3-tricarboxylic acid;2-(2-methylphenyl)-5-[[4-(2-methylprop-2-enyl)piperazin-1-yl]methyl]pyrimidine

2-hydroxypropane-1,2,3-tricarboxylic acid;2-(2-methylphenyl)-5-[[4-(2-methylprop-2-enyl)piperazin-1-yl]methyl]pyrimidine (PubChem CID 118747334) has the molecular formula C26H34N4O7 and a molecular weight of 514.58 g/mol. Its IUPAC name is 2-hydroxypropane-1,2,3-tricarboxylic acid;2-(2-methylphenyl)-5-[[4-(2-methylprop-2-enyl)piperazin-1-yl]methyl]pyrimidine.

Molecular Properties

• Compound Name: 2-hydroxypropane-1,2,3-tricarboxylic acid;2-(2-methylphenyl)-5-[[4-(2-methylprop-2-enyl)piperazin-1-yl]methyl]pyrimidine
• PubChem CID: 118747334
• Molecular Formula: C26H34N4O7
• Molecular Weight: 514.58 g/mol
• Exact Mass: 514.24
• IUPAC Name: 2-hydroxypropane-1,2,3-tricarboxylic acid;2-(2-methylphenyl)-5-[[4-(2-methylprop-2-enyl)piperazin-1-yl]methyl]pyrimidine
• SMILES: C=C(C)CN1CCN(Cc2cnc(-c3ccccc3C)nc2)CC1.O=C(O)CC(O)(CC(=O)O)C(=O)O
• InChI: InChI=1S/C20H26N4.C6H8O7/c1-16(2)14-23-8-10-24(11-9-23)15-18-12-21-20(22-13-18)19-7-5-4-6-17(19)3;7-3(8)1-6(13,5(11)12)2-4(9)10/h4-7,12-13H,1,8-11,14-15H2,2-3H3;13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)
• InChIKey: DMEKKJPRORRJGA-UHFFFAOYSA-N
• XLogP: 1.90
• TPSA: 164.39 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	514.58
LogP ≤ 5	1.90
H-Bond Donors ≤ 5	4
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 2-hydroxypropane-1,2,3-tricarboxylic acid;2-(2-methylphenyl)-5-[[4-(2-methylprop-2-enyl)piperazin-1-yl]methyl]pyrimidine?

The IUPAC name of 2-hydroxypropane-1,2,3-tricarboxylic acid;2-(2-methylphenyl)-5-[[4-(2-methylprop-2-enyl)piperazin-1-yl]methyl]pyrimidine (CID 118747334) is 2-hydroxypropane-1,2,3-tricarboxylic acid;2-(2-methylphenyl)-5-[[4-(2-methylprop-2-enyl)piperazin-1-yl]methyl]pyrimidine.

What is the SMILES notation for 2-hydroxypropane-1,2,3-tricarboxylic acid;2-(2-methylphenyl)-5-[[4-(2-methylprop-2-enyl)piperazin-1-yl]methyl]pyrimidine?

The canonical SMILES for 2-hydroxypropane-1,2,3-tricarboxylic acid;2-(2-methylphenyl)-5-[[4-(2-methylprop-2-enyl)piperazin-1-yl]methyl]pyrimidine is C=C(C)CN1CCN(Cc2cnc(-c3ccccc3C)nc2)CC1.O=C(O)CC(O)(CC(=O)O)C(=O)O.

What is the InChIKey of 2-hydroxypropane-1,2,3-tricarboxylic acid;2-(2-methylphenyl)-5-[[4-(2-methylprop-2-enyl)piperazin-1-yl]methyl]pyrimidine?

The InChIKey is DMEKKJPRORRJGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N4.C6H8O7/c1-16(2)14-23-8-10-24(11-9-23)15-18-12-21-20(22-13-18)19-7-5-4-6-17(19)3;7-3(8)1-6(13,5(11)12)2-4(9)10/h4-7,12-13H,1,8-11,14-15H2,2-3H3;13H,1-2H2,(H,7,8)(H,9,10)(H,11,12).

What are the key properties of 2-hydroxypropane-1,2,3-tricarboxylic acid;2-(2-methylphenyl)-5-[[4-(2-methylprop-2-enyl)piperazin-1-yl]methyl]pyrimidine?

2-hydroxypropane-1,2,3-tricarboxylic acid;2-(2-methylphenyl)-5-[[4-(2-methylprop-2-enyl)piperazin-1-yl]methyl]pyrimidine has a molecular weight of 514.58 g/mol, XLogP of 1.90, 10 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-hydroxypropane-1,2,3-tricarboxylic acid;2-(2-methylphenyl)-5-[[4-(2-methylprop-2-enyl)piperazin-1-yl]methyl]pyrimidine is sourced from PubChem (CID 118747334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).