4-[3-(4-aminoquinazolin-6-yl)phenyl]-2-(1,3-thiazol-2-yl)but-3-yn-2-ol

C21H16N4OS — CID 155340996

IUPAC4-[3-(4-aminoquinazolin-6-yl)phenyl]-2-(1,3-thiazol-2-yl)but-3-yn-2-ol
SMILESCC(O)(C#Cc1cccc(-c2ccc3ncnc(N)c3c2)c1)c1nccs1
InChIInChI=1S/C21H16N4OS/c1-21(26,20-23-9-10-27-20)8-7-14-3-2-4-15(11-14)16-5-6-18-17(12-16)19(22)25-13-24-18/h2-6,9-13,26H,1H3,(H2,22,24,25)
InChIKeyREAFYHLZSHMRMO-UHFFFAOYSA-N
MW372.45 g/mol
LogP3.59
Rot. Bonds2

About 4-[3-(4-aminoquinazolin-6-yl)phenyl]-2-(1,3-thiazol-2-yl)but-3-yn-2-ol

4-[3-(4-aminoquinazolin-6-yl)phenyl]-2-(1,3-thiazol-2-yl)but-3-yn-2-ol (PubChem CID 155340996) has the molecular formula C21H16N4OS and a molecular weight of 372.45 g/mol. Its IUPAC name is 4-[3-(4-aminoquinazolin-6-yl)phenyl]-2-(1,3-thiazol-2-yl)but-3-yn-2-ol.

Molecular Properties

Compound Name4-[3-(4-aminoquinazolin-6-yl)phenyl]-2-(1,3-thiazol-2-yl)but-3-yn-2-ol
PubChem CID155340996
Molecular FormulaC21H16N4OS
Molecular Weight372.45 g/mol
Exact Mass372.10
IUPAC Name4-[3-(4-aminoquinazolin-6-yl)phenyl]-2-(1,3-thiazol-2-yl)but-3-yn-2-ol
SMILESCC(O)(C#Cc1cccc(-c2ccc3ncnc(N)c3c2)c1)c1nccs1
InChIInChI=1S/C21H16N4OS/c1-21(26,20-23-9-10-27-20)8-7-14-3-2-4-15(11-14)16-5-6-18-17(12-16)19(22)25-13-24-18/h2-6,9-13,26H,1H3,(H2,22,24,25)
InChIKeyREAFYHLZSHMRMO-UHFFFAOYSA-N
XLogP3.59
TPSA84.92 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.45
LogP ≤ 53.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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 4-[3-(4-aminoquinazolin-6-yl)phenyl]-2-(1,3-thiazol-2-yl)but-3-yn-2-ol?
The IUPAC name of 4-[3-(4-aminoquinazolin-6-yl)phenyl]-2-(1,3-thiazol-2-yl)but-3-yn-2-ol (CID 155340996) is 4-[3-(4-aminoquinazolin-6-yl)phenyl]-2-(1,3-thiazol-2-yl)but-3-yn-2-ol.
What is the SMILES notation for 4-[3-(4-aminoquinazolin-6-yl)phenyl]-2-(1,3-thiazol-2-yl)but-3-yn-2-ol?
The canonical SMILES for 4-[3-(4-aminoquinazolin-6-yl)phenyl]-2-(1,3-thiazol-2-yl)but-3-yn-2-ol is CC(O)(C#Cc1cccc(-c2ccc3ncnc(N)c3c2)c1)c1nccs1.
What is the InChIKey of 4-[3-(4-aminoquinazolin-6-yl)phenyl]-2-(1,3-thiazol-2-yl)but-3-yn-2-ol?
The InChIKey is REAFYHLZSHMRMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16N4OS/c1-21(26,20-23-9-10-27-20)8-7-14-3-2-4-15(11-14)16-5-6-18-17(12-16)19(22)25-13-24-18/h2-6,9-13,26H,1H3,(H2,22,24,25).
What are the key properties of 4-[3-(4-aminoquinazolin-6-yl)phenyl]-2-(1,3-thiazol-2-yl)but-3-yn-2-ol?
4-[3-(4-aminoquinazolin-6-yl)phenyl]-2-(1,3-thiazol-2-yl)but-3-yn-2-ol has a molecular weight of 372.45 g/mol, XLogP of 3.59, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(4-aminoquinazolin-6-yl)phenyl]-2-(1,3-thiazol-2-yl)but-3-yn-2-ol is sourced from PubChem (CID 155340996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).