[3-[4-(quinazolin-4-ylamino)but-1-ynyl]phenyl]methanol

C19H17N3O — CID 67604958

IUPAC[3-[4-(quinazolin-4-ylamino)but-1-ynyl]phenyl]methanol
SMILESOCc1cccc(C#CCCNc2ncnc3ccccc23)c1
InChIInChI=1S/C19H17N3O/c23-13-16-8-5-7-15(12-16)6-3-4-11-20-19-17-9-1-2-10-18(17)21-14-22-19/h1-2,5,7-10,12,14,23H,4,11,13H2,(H,20,21,22)
InChIKeyJPEWWMZSUWJPHZ-UHFFFAOYSA-N
MW303.37 g/mol
LogP2.98
Rot. Bonds4

About [3-[4-(quinazolin-4-ylamino)but-1-ynyl]phenyl]methanol

[3-[4-(quinazolin-4-ylamino)but-1-ynyl]phenyl]methanol (PubChem CID 67604958) has the molecular formula C19H17N3O and a molecular weight of 303.37 g/mol. Its IUPAC name is [3-[4-(quinazolin-4-ylamino)but-1-ynyl]phenyl]methanol.

Molecular Properties

Compound Name[3-[4-(quinazolin-4-ylamino)but-1-ynyl]phenyl]methanol
PubChem CID67604958
Molecular FormulaC19H17N3O
Molecular Weight303.37 g/mol
Exact Mass303.14
IUPAC Name[3-[4-(quinazolin-4-ylamino)but-1-ynyl]phenyl]methanol
SMILESOCc1cccc(C#CCCNc2ncnc3ccccc23)c1
InChIInChI=1S/C19H17N3O/c23-13-16-8-5-7-15(12-16)6-3-4-11-20-19-17-9-1-2-10-18(17)21-14-22-19/h1-2,5,7-10,12,14,23H,4,11,13H2,(H,20,21,22)
InChIKeyJPEWWMZSUWJPHZ-UHFFFAOYSA-N
XLogP2.98
TPSA58.04 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.37
LogP ≤ 52.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [3-[4-(quinazolin-4-ylamino)but-1-ynyl]phenyl]methanol?
The IUPAC name of [3-[4-(quinazolin-4-ylamino)but-1-ynyl]phenyl]methanol (CID 67604958) is [3-[4-(quinazolin-4-ylamino)but-1-ynyl]phenyl]methanol.
What is the SMILES notation for [3-[4-(quinazolin-4-ylamino)but-1-ynyl]phenyl]methanol?
The canonical SMILES for [3-[4-(quinazolin-4-ylamino)but-1-ynyl]phenyl]methanol is OCc1cccc(C#CCCNc2ncnc3ccccc23)c1.
What is the InChIKey of [3-[4-(quinazolin-4-ylamino)but-1-ynyl]phenyl]methanol?
The InChIKey is JPEWWMZSUWJPHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17N3O/c23-13-16-8-5-7-15(12-16)6-3-4-11-20-19-17-9-1-2-10-18(17)21-14-22-19/h1-2,5,7-10,12,14,23H,4,11,13H2,(H,20,21,22).
What are the key properties of [3-[4-(quinazolin-4-ylamino)but-1-ynyl]phenyl]methanol?
[3-[4-(quinazolin-4-ylamino)but-1-ynyl]phenyl]methanol has a molecular weight of 303.37 g/mol, XLogP of 2.98, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[4-(quinazolin-4-ylamino)but-1-ynyl]phenyl]methanol is sourced from PubChem (CID 67604958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).