(E)-but-2-enedioic acid;bis(1-[4-[4-(2-tert-butyl-6-propylpyrimidin-4-yl)piperazin-1-yl]butyl]-4-(3-fluorophenyl)pyrimidin-2-one)

C62H82F2N12O6 — CID 173066727

About (E)-but-2-enedioic acid;bis(1-[4-[4-(2-tert-butyl-6-propylpyrimidin-4-yl)piperazin-1-yl]butyl]-4-(3-fluorophenyl)pyrimidin-2-one)

(E)-but-2-enedioic acid;bis(1-[4-[4-(2-tert-butyl-6-propylpyrimidin-4-yl)piperazin-1-yl]butyl]-4-(3-fluorophenyl)pyrimidin-2-one) (PubChem CID 173066727) has the molecular formula C62H82F2N12O6 and a molecular weight of 1129.41 g/mol. Its IUPAC name is (E)-but-2-enedioic acid;bis(1-[4-[4-(2-tert-butyl-6-propylpyrimidin-4-yl)piperazin-1-yl]butyl]-4-(3-fluorophenyl)pyrimidin-2-one).

Molecular Properties

• Compound Name: (E)-but-2-enedioic acid;bis(1-[4-[4-(2-tert-butyl-6-propylpyrimidin-4-yl)piperazin-1-yl]butyl]-4-(3-fluorophenyl)pyrimidin-2-one)
• PubChem CID: 173066727
• Molecular Formula: C62H82F2N12O6
• Molecular Weight: 1129.41 g/mol
• Exact Mass: 1128.64
• IUPAC Name: (E)-but-2-enedioic acid;bis(1-[4-[4-(2-tert-butyl-6-propylpyrimidin-4-yl)piperazin-1-yl]butyl]-4-(3-fluorophenyl)pyrimidin-2-one)
• SMILES: CCCc1cc(N2CCN(CCCCn3ccc(-c4cccc(F)c4)nc3=O)CC2)nc(C(C)(C)C)n1.CCCc1cc(N2CCN(CCCCn3ccc(-c4cccc(F)c4)nc3=O)CC2)nc(C(C)(C)C)n1.O=C(O)/C=C/C(=O)O
• InChI: InChI=1S/2C29H39FN6O.C4H4O4/c2*1-5-9-24-21-26(33-27(31-24)29(2,3)4)35-18-16-34(17-19-35)13-6-7-14-36-15-12-25(32-28(36)37)22-10-8-11-23(30)20-22;5-3(6)1-2-4(7)8/h2*8,10-12,15,20-21H,5-7,9,13-14,16-19H2,1-4H3;1-2H,(H,5,6)(H,7,8)/b;;2-1+
• InChIKey: HNYARDRULKQWCH-WXXKFALUSA-N
• XLogP: 9.10
• TPSA: 208.90 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 16
• Rotatable Bonds: 20
• Heavy Atoms: 82
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1129.41
LogP ≤ 5	9.10
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (E)-but-2-enedioic acid;bis(1-[4-[4-(2-tert-butyl-6-propylpyrimidin-4-yl)piperazin-1-yl]butyl]-4-(3-fluorophenyl)pyrimidin-2-one)?

The IUPAC name of (E)-but-2-enedioic acid;bis(1-[4-[4-(2-tert-butyl-6-propylpyrimidin-4-yl)piperazin-1-yl]butyl]-4-(3-fluorophenyl)pyrimidin-2-one) (CID 173066727) is (E)-but-2-enedioic acid;bis(1-[4-[4-(2-tert-butyl-6-propylpyrimidin-4-yl)piperazin-1-yl]butyl]-4-(3-fluorophenyl)pyrimidin-2-one).

What is the SMILES notation for (E)-but-2-enedioic acid;bis(1-[4-[4-(2-tert-butyl-6-propylpyrimidin-4-yl)piperazin-1-yl]butyl]-4-(3-fluorophenyl)pyrimidin-2-one)?

The canonical SMILES for (E)-but-2-enedioic acid;bis(1-[4-[4-(2-tert-butyl-6-propylpyrimidin-4-yl)piperazin-1-yl]butyl]-4-(3-fluorophenyl)pyrimidin-2-one) is CCCc1cc(N2CCN(CCCCn3ccc(-c4cccc(F)c4)nc3=O)CC2)nc(C(C)(C)C)n1.CCCc1cc(N2CCN(CCCCn3ccc(-c4cccc(F)c4)nc3=O)CC2)nc(C(C)(C)C)n1.O=C(O)/C=C/C(=O)O.

What is the InChIKey of (E)-but-2-enedioic acid;bis(1-[4-[4-(2-tert-butyl-6-propylpyrimidin-4-yl)piperazin-1-yl]butyl]-4-(3-fluorophenyl)pyrimidin-2-one)?

The InChIKey is HNYARDRULKQWCH-WXXKFALUSA-N. The full InChI is InChI=1S/2C29H39FN6O.C4H4O4/c2*1-5-9-24-21-26(33-27(31-24)29(2,3)4)35-18-16-34(17-19-35)13-6-7-14-36-15-12-25(32-28(36)37)22-10-8-11-23(30)20-22;5-3(6)1-2-4(7)8/h2*8,10-12,15,20-21H,5-7,9,13-14,16-19H2,1-4H3;1-2H,(H,5,6)(H,7,8)/b;;2-1+.

What are the key properties of (E)-but-2-enedioic acid;bis(1-[4-[4-(2-tert-butyl-6-propylpyrimidin-4-yl)piperazin-1-yl]butyl]-4-(3-fluorophenyl)pyrimidin-2-one)?

(E)-but-2-enedioic acid;bis(1-[4-[4-(2-tert-butyl-6-propylpyrimidin-4-yl)piperazin-1-yl]butyl]-4-(3-fluorophenyl)pyrimidin-2-one) has a molecular weight of 1129.41 g/mol, XLogP of 9.10, 20 rotatable bonds, 2 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-but-2-enedioic acid;bis(1-[4-[4-(2-tert-butyl-6-propylpyrimidin-4-yl)piperazin-1-yl]butyl]-4-(3-fluorophenyl)pyrimidin-2-one) is sourced from PubChem (CID 173066727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).