(E)-4-(2-piperazin-1-ylquinazolin-4-yl)oxybut-2-en-1-ol

C16H20N4O2 — CID 67754103

IUPAC(E)-4-(2-piperazin-1-ylquinazolin-4-yl)oxybut-2-en-1-ol
SMILESOC/C=C/COc1nc(N2CCNCC2)nc2ccccc12
InChIInChI=1S/C16H20N4O2/c21-11-3-4-12-22-15-13-5-1-2-6-14(13)18-16(19-15)20-9-7-17-8-10-20/h1-6,17,21H,7-12H2/b4-3+
InChIKeyMGGWMUNVXOGRGN-ONEGZZNKSA-N
MW300.36 g/mol
LogP0.97
Rot. Bonds5

About (E)-4-(2-piperazin-1-ylquinazolin-4-yl)oxybut-2-en-1-ol

(E)-4-(2-piperazin-1-ylquinazolin-4-yl)oxybut-2-en-1-ol (PubChem CID 67754103) has the molecular formula C16H20N4O2 and a molecular weight of 300.36 g/mol. Its IUPAC name is (E)-4-(2-piperazin-1-ylquinazolin-4-yl)oxybut-2-en-1-ol.

Molecular Properties

Compound Name(E)-4-(2-piperazin-1-ylquinazolin-4-yl)oxybut-2-en-1-ol
PubChem CID67754103
Molecular FormulaC16H20N4O2
Molecular Weight300.36 g/mol
Exact Mass300.16
IUPAC Name(E)-4-(2-piperazin-1-ylquinazolin-4-yl)oxybut-2-en-1-ol
SMILESOC/C=C/COc1nc(N2CCNCC2)nc2ccccc12
InChIInChI=1S/C16H20N4O2/c21-11-3-4-12-22-15-13-5-1-2-6-14(13)18-16(19-15)20-9-7-17-8-10-20/h1-6,17,21H,7-12H2/b4-3+
InChIKeyMGGWMUNVXOGRGN-ONEGZZNKSA-N
XLogP0.97
TPSA70.51 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.36
LogP ≤ 50.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-4-(2-piperazin-1-ylquinazolin-4-yl)oxybut-2-en-1-ol?
The IUPAC name of (E)-4-(2-piperazin-1-ylquinazolin-4-yl)oxybut-2-en-1-ol (CID 67754103) is (E)-4-(2-piperazin-1-ylquinazolin-4-yl)oxybut-2-en-1-ol.
What is the SMILES notation for (E)-4-(2-piperazin-1-ylquinazolin-4-yl)oxybut-2-en-1-ol?
The canonical SMILES for (E)-4-(2-piperazin-1-ylquinazolin-4-yl)oxybut-2-en-1-ol is OC/C=C/COc1nc(N2CCNCC2)nc2ccccc12.
What is the InChIKey of (E)-4-(2-piperazin-1-ylquinazolin-4-yl)oxybut-2-en-1-ol?
The InChIKey is MGGWMUNVXOGRGN-ONEGZZNKSA-N. The full InChI is InChI=1S/C16H20N4O2/c21-11-3-4-12-22-15-13-5-1-2-6-14(13)18-16(19-15)20-9-7-17-8-10-20/h1-6,17,21H,7-12H2/b4-3+.
What are the key properties of (E)-4-(2-piperazin-1-ylquinazolin-4-yl)oxybut-2-en-1-ol?
(E)-4-(2-piperazin-1-ylquinazolin-4-yl)oxybut-2-en-1-ol has a molecular weight of 300.36 g/mol, XLogP of 0.97, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-(2-piperazin-1-ylquinazolin-4-yl)oxybut-2-en-1-ol is sourced from PubChem (CID 67754103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).