but-2-enedioic acid;bis(1-[4-[4-(2-tert-butyl-6-propylpyrimidin-4-yl)piperazin-1-yl]butyl]-5-ethylpyrimidine-2,4-dione)

C54H84N12O8 — CID 173067014

About but-2-enedioic acid;bis(1-[4-[4-(2-tert-butyl-6-propylpyrimidin-4-yl)piperazin-1-yl]butyl]-5-ethylpyrimidine-2,4-dione)

but-2-enedioic acid;bis(1-[4-[4-(2-tert-butyl-6-propylpyrimidin-4-yl)piperazin-1-yl]butyl]-5-ethylpyrimidine-2,4-dione) (PubChem CID 173067014) has the molecular formula C54H84N12O8 and a molecular weight of 1029.34 g/mol. Its IUPAC name is but-2-enedioic acid;bis(1-[4-[4-(2-tert-butyl-6-propylpyrimidin-4-yl)piperazin-1-yl]butyl]-5-ethylpyrimidine-2,4-dione).

Molecular Properties

• Compound Name: but-2-enedioic acid;bis(1-[4-[4-(2-tert-butyl-6-propylpyrimidin-4-yl)piperazin-1-yl]butyl]-5-ethylpyrimidine-2,4-dione)
• PubChem CID: 173067014
• Molecular Formula: C54H84N12O8
• Molecular Weight: 1029.34 g/mol
• Exact Mass: 1028.65
• IUPAC Name: but-2-enedioic acid;bis(1-[4-[4-(2-tert-butyl-6-propylpyrimidin-4-yl)piperazin-1-yl]butyl]-5-ethylpyrimidine-2,4-dione)
• SMILES: CCCc1cc(N2CCN(CCCCn3cc(CC)c(=O)[nH]c3=O)CC2)nc(C(C)(C)C)n1.CCCc1cc(N2CCN(CCCCn3cc(CC)c(=O)[nH]c3=O)CC2)nc(C(C)(C)C)n1.O=C(O)C=CC(=O)O
• InChI: InChI=1S/2C25H40N6O2.C4H4O4/c2*1-6-10-20-17-21(27-23(26-20)25(3,4)5)30-15-13-29(14-16-30)11-8-9-12-31-18-19(7-2)22(32)28-24(31)33;5-3(6)1-2-4(7)8/h2*17-18H,6-16H2,1-5H3,(H,28,32,33);1-2H,(H,5,6)(H,7,8)
• InChIKey: SCZDJNMVKLZJSB-UHFFFAOYSA-N
• XLogP: 5.19
• TPSA: 248.84 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 16
• Rotatable Bonds: 20
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1029.34
LogP ≤ 5	5.19
H-Bond Donors ≤ 5	4
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 but-2-enedioic acid;bis(1-[4-[4-(2-tert-butyl-6-propylpyrimidin-4-yl)piperazin-1-yl]butyl]-5-ethylpyrimidine-2,4-dione)?

The IUPAC name of but-2-enedioic acid;bis(1-[4-[4-(2-tert-butyl-6-propylpyrimidin-4-yl)piperazin-1-yl]butyl]-5-ethylpyrimidine-2,4-dione) (CID 173067014) is but-2-enedioic acid;bis(1-[4-[4-(2-tert-butyl-6-propylpyrimidin-4-yl)piperazin-1-yl]butyl]-5-ethylpyrimidine-2,4-dione).

What is the SMILES notation for but-2-enedioic acid;bis(1-[4-[4-(2-tert-butyl-6-propylpyrimidin-4-yl)piperazin-1-yl]butyl]-5-ethylpyrimidine-2,4-dione)?

The canonical SMILES for but-2-enedioic acid;bis(1-[4-[4-(2-tert-butyl-6-propylpyrimidin-4-yl)piperazin-1-yl]butyl]-5-ethylpyrimidine-2,4-dione) is CCCc1cc(N2CCN(CCCCn3cc(CC)c(=O)[nH]c3=O)CC2)nc(C(C)(C)C)n1.CCCc1cc(N2CCN(CCCCn3cc(CC)c(=O)[nH]c3=O)CC2)nc(C(C)(C)C)n1.O=C(O)C=CC(=O)O.

What is the InChIKey of but-2-enedioic acid;bis(1-[4-[4-(2-tert-butyl-6-propylpyrimidin-4-yl)piperazin-1-yl]butyl]-5-ethylpyrimidine-2,4-dione)?

The InChIKey is SCZDJNMVKLZJSB-UHFFFAOYSA-N. The full InChI is InChI=1S/2C25H40N6O2.C4H4O4/c2*1-6-10-20-17-21(27-23(26-20)25(3,4)5)30-15-13-29(14-16-30)11-8-9-12-31-18-19(7-2)22(32)28-24(31)33;5-3(6)1-2-4(7)8/h2*17-18H,6-16H2,1-5H3,(H,28,32,33);1-2H,(H,5,6)(H,7,8).

What are the key properties of but-2-enedioic acid;bis(1-[4-[4-(2-tert-butyl-6-propylpyrimidin-4-yl)piperazin-1-yl]butyl]-5-ethylpyrimidine-2,4-dione)?

but-2-enedioic acid;bis(1-[4-[4-(2-tert-butyl-6-propylpyrimidin-4-yl)piperazin-1-yl]butyl]-5-ethylpyrimidine-2,4-dione) has a molecular weight of 1029.34 g/mol, XLogP of 5.19, 20 rotatable bonds, 4 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for but-2-enedioic acid;bis(1-[4-[4-(2-tert-butyl-6-propylpyrimidin-4-yl)piperazin-1-yl]butyl]-5-ethylpyrimidine-2,4-dione) is sourced from PubChem (CID 173067014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).