(Z)-but-2-enedioic acid;4-(3,4,5-trimethylphenyl)-6-[[4-[[2-(3,4,5-trimethylphenyl)-4-pyridinyl]methyl]piperazin-1-yl]methyl]pyrimidine

C37H43N5O4 — CID 90875817

About (Z)-but-2-enedioic acid;4-(3,4,5-trimethylphenyl)-6-[[4-[[2-(3,4,5-trimethylphenyl)-4-pyridinyl]methyl]piperazin-1-yl]methyl]pyrimidine

(Z)-but-2-enedioic acid;4-(3,4,5-trimethylphenyl)-6-[[4-[[2-(3,4,5-trimethylphenyl)-4-pyridinyl]methyl]piperazin-1-yl]methyl]pyrimidine (PubChem CID 90875817) has the molecular formula C37H43N5O4 and a molecular weight of 621.78 g/mol. Its IUPAC name is (Z)-but-2-enedioic acid;4-(3,4,5-trimethylphenyl)-6-[[4-[[2-(3,4,5-trimethylphenyl)-4-pyridinyl]methyl]piperazin-1-yl]methyl]pyrimidine.

Molecular Properties

• Compound Name: (Z)-but-2-enedioic acid;4-(3,4,5-trimethylphenyl)-6-[[4-[[2-(3,4,5-trimethylphenyl)-4-pyridinyl]methyl]piperazin-1-yl]methyl]pyrimidine
• PubChem CID: 90875817
• Molecular Formula: C37H43N5O4
• Molecular Weight: 621.78 g/mol
• Exact Mass: 621.33
• IUPAC Name: (Z)-but-2-enedioic acid;4-(3,4,5-trimethylphenyl)-6-[[4-[[2-(3,4,5-trimethylphenyl)-4-pyridinyl]methyl]piperazin-1-yl]methyl]pyrimidine
• SMILES: Cc1cc(-c2cc(CN3CCN(Cc4cc(-c5cc(C)c(C)c(C)c5)ncn4)CC3)ccn2)cc(C)c1C.O=C(O)/C=C\C(=O)O
• InChI: InChI=1S/C33H39N5.C4H4O4/c1-22-13-29(14-23(2)26(22)5)32-17-28(7-8-34-32)19-37-9-11-38(12-10-37)20-31-18-33(36-21-35-31)30-15-24(3)27(6)25(4)16-30;5-3(6)1-2-4(7)8/h7-8,13-18,21H,9-12,19-20H2,1-6H3;1-2H,(H,5,6)(H,7,8)/b;2-1-
• InChIKey: RKKKOXUYNCPOBG-BTJKTKAUSA-N
• XLogP: 6.09
• TPSA: 119.75 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	621.78
LogP ≤ 5	6.09
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (Z)-but-2-enedioic acid;4-(3,4,5-trimethylphenyl)-6-[[4-[[2-(3,4,5-trimethylphenyl)-4-pyridinyl]methyl]piperazin-1-yl]methyl]pyrimidine?

The IUPAC name of (Z)-but-2-enedioic acid;4-(3,4,5-trimethylphenyl)-6-[[4-[[2-(3,4,5-trimethylphenyl)-4-pyridinyl]methyl]piperazin-1-yl]methyl]pyrimidine (CID 90875817) is (Z)-but-2-enedioic acid;4-(3,4,5-trimethylphenyl)-6-[[4-[[2-(3,4,5-trimethylphenyl)-4-pyridinyl]methyl]piperazin-1-yl]methyl]pyrimidine.

What is the SMILES notation for (Z)-but-2-enedioic acid;4-(3,4,5-trimethylphenyl)-6-[[4-[[2-(3,4,5-trimethylphenyl)-4-pyridinyl]methyl]piperazin-1-yl]methyl]pyrimidine?

The canonical SMILES for (Z)-but-2-enedioic acid;4-(3,4,5-trimethylphenyl)-6-[[4-[[2-(3,4,5-trimethylphenyl)-4-pyridinyl]methyl]piperazin-1-yl]methyl]pyrimidine is Cc1cc(-c2cc(CN3CCN(Cc4cc(-c5cc(C)c(C)c(C)c5)ncn4)CC3)ccn2)cc(C)c1C.O=C(O)/C=C\C(=O)O.

What is the InChIKey of (Z)-but-2-enedioic acid;4-(3,4,5-trimethylphenyl)-6-[[4-[[2-(3,4,5-trimethylphenyl)-4-pyridinyl]methyl]piperazin-1-yl]methyl]pyrimidine?

The InChIKey is RKKKOXUYNCPOBG-BTJKTKAUSA-N. The full InChI is InChI=1S/C33H39N5.C4H4O4/c1-22-13-29(14-23(2)26(22)5)32-17-28(7-8-34-32)19-37-9-11-38(12-10-37)20-31-18-33(36-21-35-31)30-15-24(3)27(6)25(4)16-30;5-3(6)1-2-4(7)8/h7-8,13-18,21H,9-12,19-20H2,1-6H3;1-2H,(H,5,6)(H,7,8)/b;2-1-.

What are the key properties of (Z)-but-2-enedioic acid;4-(3,4,5-trimethylphenyl)-6-[[4-[[2-(3,4,5-trimethylphenyl)-4-pyridinyl]methyl]piperazin-1-yl]methyl]pyrimidine?

(Z)-but-2-enedioic acid;4-(3,4,5-trimethylphenyl)-6-[[4-[[2-(3,4,5-trimethylphenyl)-4-pyridinyl]methyl]piperazin-1-yl]methyl]pyrimidine has a molecular weight of 621.78 g/mol, XLogP of 6.09, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (Z)-but-2-enedioic acid;4-(3,4,5-trimethylphenyl)-6-[[4-[[2-(3,4,5-trimethylphenyl)-4-pyridinyl]methyl]piperazin-1-yl]methyl]pyrimidine is sourced from PubChem (CID 90875817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).