3-[4-anilino-2-(furan-2-yl)quinazolin-6-yl]prop-2-yn-1-ol

C21H15N3O2 — CID 46843408

IUPAC3-[4-anilino-2-(furan-2-yl)quinazolin-6-yl]prop-2-yn-1-ol
SMILESOCC#Cc1ccc2nc(-c3ccco3)nc(Nc3ccccc3)c2c1
InChIInChI=1S/C21H15N3O2/c25-12-4-6-15-10-11-18-17(14-15)20(22-16-7-2-1-3-8-16)24-21(23-18)19-9-5-13-26-19/h1-3,5,7-11,13-14,25H,12H2,(H,22,23,24)
InChIKeyBUYKWXJIWIDRBM-UHFFFAOYSA-N
MW341.37 g/mol
LogP3.98
Rot. Bonds3

About 3-[4-anilino-2-(furan-2-yl)quinazolin-6-yl]prop-2-yn-1-ol

3-[4-anilino-2-(furan-2-yl)quinazolin-6-yl]prop-2-yn-1-ol (PubChem CID 46843408) has the molecular formula C21H15N3O2 and a molecular weight of 341.37 g/mol. Its IUPAC name is 3-[4-anilino-2-(furan-2-yl)quinazolin-6-yl]prop-2-yn-1-ol.

Molecular Properties

Compound Name3-[4-anilino-2-(furan-2-yl)quinazolin-6-yl]prop-2-yn-1-ol
PubChem CID46843408
Molecular FormulaC21H15N3O2
Molecular Weight341.37 g/mol
Exact Mass341.12
IUPAC Name3-[4-anilino-2-(furan-2-yl)quinazolin-6-yl]prop-2-yn-1-ol
SMILESOCC#Cc1ccc2nc(-c3ccco3)nc(Nc3ccccc3)c2c1
InChIInChI=1S/C21H15N3O2/c25-12-4-6-15-10-11-18-17(14-15)20(22-16-7-2-1-3-8-16)24-21(23-18)19-9-5-13-26-19/h1-3,5,7-11,13-14,25H,12H2,(H,22,23,24)
InChIKeyBUYKWXJIWIDRBM-UHFFFAOYSA-N
XLogP3.98
TPSA71.18 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.37
LogP ≤ 53.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[4-anilino-2-(furan-2-yl)quinazolin-6-yl]prop-2-yn-1-ol?
The IUPAC name of 3-[4-anilino-2-(furan-2-yl)quinazolin-6-yl]prop-2-yn-1-ol (CID 46843408) is 3-[4-anilino-2-(furan-2-yl)quinazolin-6-yl]prop-2-yn-1-ol.
What is the SMILES notation for 3-[4-anilino-2-(furan-2-yl)quinazolin-6-yl]prop-2-yn-1-ol?
The canonical SMILES for 3-[4-anilino-2-(furan-2-yl)quinazolin-6-yl]prop-2-yn-1-ol is OCC#Cc1ccc2nc(-c3ccco3)nc(Nc3ccccc3)c2c1.
What is the InChIKey of 3-[4-anilino-2-(furan-2-yl)quinazolin-6-yl]prop-2-yn-1-ol?
The InChIKey is BUYKWXJIWIDRBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15N3O2/c25-12-4-6-15-10-11-18-17(14-15)20(22-16-7-2-1-3-8-16)24-21(23-18)19-9-5-13-26-19/h1-3,5,7-11,13-14,25H,12H2,(H,22,23,24).
What are the key properties of 3-[4-anilino-2-(furan-2-yl)quinazolin-6-yl]prop-2-yn-1-ol?
3-[4-anilino-2-(furan-2-yl)quinazolin-6-yl]prop-2-yn-1-ol has a molecular weight of 341.37 g/mol, XLogP of 3.98, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-anilino-2-(furan-2-yl)quinazolin-6-yl]prop-2-yn-1-ol is sourced from PubChem (CID 46843408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).