but-2-enedioic acid;2-[3-[4-(2-tert-butyl-6-cyclobutylpyrimidin-4-yl)piperazin-1-yl]propylsulfanyl]-1H-pyrimidin-6-one

C27H38N6O5S — CID 69026636

About but-2-enedioic acid;2-[3-[4-(2-tert-butyl-6-cyclobutylpyrimidin-4-yl)piperazin-1-yl]propylsulfanyl]-1H-pyrimidin-6-one

but-2-enedioic acid;2-[3-[4-(2-tert-butyl-6-cyclobutylpyrimidin-4-yl)piperazin-1-yl]propylsulfanyl]-1H-pyrimidin-6-one (PubChem CID 69026636) has the molecular formula C27H38N6O5S and a molecular weight of 558.71 g/mol. Its IUPAC name is but-2-enedioic acid;2-[3-[4-(2-tert-butyl-6-cyclobutylpyrimidin-4-yl)piperazin-1-yl]propylsulfanyl]-1H-pyrimidin-6-one.

Molecular Properties

• Compound Name: but-2-enedioic acid;2-[3-[4-(2-tert-butyl-6-cyclobutylpyrimidin-4-yl)piperazin-1-yl]propylsulfanyl]-1H-pyrimidin-6-one
• PubChem CID: 69026636
• Molecular Formula: C27H38N6O5S
• Molecular Weight: 558.71 g/mol
• Exact Mass: 558.26
• IUPAC Name: but-2-enedioic acid;2-[3-[4-(2-tert-butyl-6-cyclobutylpyrimidin-4-yl)piperazin-1-yl]propylsulfanyl]-1H-pyrimidin-6-one
• SMILES: CC(C)(C)c1nc(C2CCC2)cc(N2CCN(CCCSc3nccc(=O)[nH]3)CC2)n1.O=C(O)C=CC(=O)O
• InChI: InChI=1S/C23H34N6OS.C4H4O4/c1-23(2,3)21-25-18(17-6-4-7-17)16-19(26-21)29-13-11-28(12-14-29)10-5-15-31-22-24-9-8-20(30)27-22;5-3(6)1-2-4(7)8/h8-9,16-17H,4-7,10-15H2,1-3H3,(H,24,27,30);1-2H,(H,5,6)(H,7,8)
• InChIKey: RGYRCWXLPOIIAY-UHFFFAOYSA-N
• XLogP: 3.14
• TPSA: 152.61 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	558.71
LogP ≤ 5	3.14
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

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;2-[3-[4-(2-tert-butyl-6-cyclobutylpyrimidin-4-yl)piperazin-1-yl]propylsulfanyl]-1H-pyrimidin-6-one?

The IUPAC name of but-2-enedioic acid;2-[3-[4-(2-tert-butyl-6-cyclobutylpyrimidin-4-yl)piperazin-1-yl]propylsulfanyl]-1H-pyrimidin-6-one (CID 69026636) is but-2-enedioic acid;2-[3-[4-(2-tert-butyl-6-cyclobutylpyrimidin-4-yl)piperazin-1-yl]propylsulfanyl]-1H-pyrimidin-6-one.

What is the SMILES notation for but-2-enedioic acid;2-[3-[4-(2-tert-butyl-6-cyclobutylpyrimidin-4-yl)piperazin-1-yl]propylsulfanyl]-1H-pyrimidin-6-one?

The canonical SMILES for but-2-enedioic acid;2-[3-[4-(2-tert-butyl-6-cyclobutylpyrimidin-4-yl)piperazin-1-yl]propylsulfanyl]-1H-pyrimidin-6-one is CC(C)(C)c1nc(C2CCC2)cc(N2CCN(CCCSc3nccc(=O)[nH]3)CC2)n1.O=C(O)C=CC(=O)O.

What is the InChIKey of but-2-enedioic acid;2-[3-[4-(2-tert-butyl-6-cyclobutylpyrimidin-4-yl)piperazin-1-yl]propylsulfanyl]-1H-pyrimidin-6-one?

The InChIKey is RGYRCWXLPOIIAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H34N6OS.C4H4O4/c1-23(2,3)21-25-18(17-6-4-7-17)16-19(26-21)29-13-11-28(12-14-29)10-5-15-31-22-24-9-8-20(30)27-22;5-3(6)1-2-4(7)8/h8-9,16-17H,4-7,10-15H2,1-3H3,(H,24,27,30);1-2H,(H,5,6)(H,7,8).

What are the key properties of but-2-enedioic acid;2-[3-[4-(2-tert-butyl-6-cyclobutylpyrimidin-4-yl)piperazin-1-yl]propylsulfanyl]-1H-pyrimidin-6-one?

but-2-enedioic acid;2-[3-[4-(2-tert-butyl-6-cyclobutylpyrimidin-4-yl)piperazin-1-yl]propylsulfanyl]-1H-pyrimidin-6-one has a molecular weight of 558.71 g/mol, XLogP of 3.14, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for but-2-enedioic acid;2-[3-[4-(2-tert-butyl-6-cyclobutylpyrimidin-4-yl)piperazin-1-yl]propylsulfanyl]-1H-pyrimidin-6-one is sourced from PubChem (CID 69026636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).