2-butan-2-yl-4-[4-[4-[4-[[(2R,4R)-2-pyrimidin-2-yl-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-1,2,4-triazol-3-one

C30H35N7O4 — CID 129168249

About 2-butan-2-yl-4-[4-[4-[4-[[(2R,4R)-2-pyrimidin-2-yl-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-1,2,4-triazol-3-one

2-butan-2-yl-4-[4-[4-[4-[[(2R,4R)-2-pyrimidin-2-yl-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-1,2,4-triazol-3-one (PubChem CID 129168249) has the molecular formula C30H35N7O4 and a molecular weight of 557.66 g/mol. Its IUPAC name is 2-butan-2-yl-4-[4-[4-[4-[[(2R,4R)-2-pyrimidin-2-yl-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-1,2,4-triazol-3-one.

Molecular Properties

• Compound Name: 2-butan-2-yl-4-[4-[4-[4-[[(2R,4R)-2-pyrimidin-2-yl-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-1,2,4-triazol-3-one
• PubChem CID: 129168249
• Molecular Formula: C30H35N7O4
• Molecular Weight: 557.66 g/mol
• Exact Mass: 557.28
• IUPAC Name: 2-butan-2-yl-4-[4-[4-[4-[[(2R,4R)-2-pyrimidin-2-yl-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-1,2,4-triazol-3-one
• SMILES: CCC(C)n1ncn(-c2ccc(N3CCN(c4ccc(OC[C@@H]5CO[C@@H](c6ncccn6)O5)cc4)CC3)cc2)c1=O
• InChI: InChI=1S/C30H35N7O4/c1-3-22(2)37-30(38)36(21-33-37)25-7-5-23(6-8-25)34-15-17-35(18-16-34)24-9-11-26(12-10-24)39-19-27-20-40-29(41-27)28-31-13-4-14-32-28/h4-14,21-22,27,29H,3,15-20H2,1-2H3/t22?,27-,29-/m1/s1
• InChIKey: GAXLROBOKKGCBQ-KRNOIOAMSA-N
• XLogP: 3.61
• TPSA: 99.77 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	557.66
LogP ≤ 5	3.61
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-butan-2-yl-4-[4-[4-[4-[[(2R,4R)-2-pyrimidin-2-yl-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-1,2,4-triazol-3-one?

The IUPAC name of 2-butan-2-yl-4-[4-[4-[4-[[(2R,4R)-2-pyrimidin-2-yl-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-1,2,4-triazol-3-one (CID 129168249) is 2-butan-2-yl-4-[4-[4-[4-[[(2R,4R)-2-pyrimidin-2-yl-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-1,2,4-triazol-3-one.

What is the SMILES notation for 2-butan-2-yl-4-[4-[4-[4-[[(2R,4R)-2-pyrimidin-2-yl-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-1,2,4-triazol-3-one?

The canonical SMILES for 2-butan-2-yl-4-[4-[4-[4-[[(2R,4R)-2-pyrimidin-2-yl-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-1,2,4-triazol-3-one is CCC(C)n1ncn(-c2ccc(N3CCN(c4ccc(OC[C@@H]5CO[C@@H](c6ncccn6)O5)cc4)CC3)cc2)c1=O.

What is the InChIKey of 2-butan-2-yl-4-[4-[4-[4-[[(2R,4R)-2-pyrimidin-2-yl-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-1,2,4-triazol-3-one?

The InChIKey is GAXLROBOKKGCBQ-KRNOIOAMSA-N. The full InChI is InChI=1S/C30H35N7O4/c1-3-22(2)37-30(38)36(21-33-37)25-7-5-23(6-8-25)34-15-17-35(18-16-34)24-9-11-26(12-10-24)39-19-27-20-40-29(41-27)28-31-13-4-14-32-28/h4-14,21-22,27,29H,3,15-20H2,1-2H3/t22?,27-,29-/m1/s1.

What are the key properties of 2-butan-2-yl-4-[4-[4-[4-[[(2R,4R)-2-pyrimidin-2-yl-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-1,2,4-triazol-3-one?

2-butan-2-yl-4-[4-[4-[4-[[(2R,4R)-2-pyrimidin-2-yl-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-1,2,4-triazol-3-one has a molecular weight of 557.66 g/mol, XLogP of 3.61, 9 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-butan-2-yl-4-[4-[4-[4-[[(2R,4R)-2-pyrimidin-2-yl-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-1,2,4-triazol-3-one is sourced from PubChem (CID 129168249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).