4-[5-phenyl-4-(pyridin-2-ylmethylamino)quinazolin-2-yl]-1,3-thiazole-2-carbaldehyde

C24H17N5OS — CID 126518295

IUPAC4-[5-phenyl-4-(pyridin-2-ylmethylamino)quinazolin-2-yl]-1,3-thiazole-2-carbaldehyde
SMILESO=Cc1nc(-c2nc(NCc3ccccn3)c3c(-c4ccccc4)cccc3n2)cs1
InChIInChI=1S/C24H17N5OS/c30-14-21-27-20(15-31-21)23-28-19-11-6-10-18(16-7-2-1-3-8-16)22(19)24(29-23)26-13-17-9-4-5-12-25-17/h1-12,14-15H,13H2,(H,26,28,29)
InChIKeyLIQJFVRRAVYHEJ-UHFFFAOYSA-N
MW423.50 g/mol
LogP5.24
Rot. Bonds6

About 4-[5-phenyl-4-(pyridin-2-ylmethylamino)quinazolin-2-yl]-1,3-thiazole-2-carbaldehyde

4-[5-phenyl-4-(pyridin-2-ylmethylamino)quinazolin-2-yl]-1,3-thiazole-2-carbaldehyde (PubChem CID 126518295) has the molecular formula C24H17N5OS and a molecular weight of 423.50 g/mol. Its IUPAC name is 4-[5-phenyl-4-(pyridin-2-ylmethylamino)quinazolin-2-yl]-1,3-thiazole-2-carbaldehyde.

Molecular Properties

Compound Name4-[5-phenyl-4-(pyridin-2-ylmethylamino)quinazolin-2-yl]-1,3-thiazole-2-carbaldehyde
PubChem CID126518295
Molecular FormulaC24H17N5OS
Molecular Weight423.50 g/mol
Exact Mass423.12
IUPAC Name4-[5-phenyl-4-(pyridin-2-ylmethylamino)quinazolin-2-yl]-1,3-thiazole-2-carbaldehyde
SMILESO=Cc1nc(-c2nc(NCc3ccccn3)c3c(-c4ccccc4)cccc3n2)cs1
InChIInChI=1S/C24H17N5OS/c30-14-21-27-20(15-31-21)23-28-19-11-6-10-18(16-7-2-1-3-8-16)22(19)24(29-23)26-13-17-9-4-5-12-25-17/h1-12,14-15H,13H2,(H,26,28,29)
InChIKeyLIQJFVRRAVYHEJ-UHFFFAOYSA-N
XLogP5.24
TPSA80.66 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.50
LogP ≤ 55.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[5-phenyl-4-(pyridin-2-ylmethylamino)quinazolin-2-yl]-1,3-thiazole-2-carbaldehyde?
The IUPAC name of 4-[5-phenyl-4-(pyridin-2-ylmethylamino)quinazolin-2-yl]-1,3-thiazole-2-carbaldehyde (CID 126518295) is 4-[5-phenyl-4-(pyridin-2-ylmethylamino)quinazolin-2-yl]-1,3-thiazole-2-carbaldehyde.
What is the SMILES notation for 4-[5-phenyl-4-(pyridin-2-ylmethylamino)quinazolin-2-yl]-1,3-thiazole-2-carbaldehyde?
The canonical SMILES for 4-[5-phenyl-4-(pyridin-2-ylmethylamino)quinazolin-2-yl]-1,3-thiazole-2-carbaldehyde is O=Cc1nc(-c2nc(NCc3ccccn3)c3c(-c4ccccc4)cccc3n2)cs1.
What is the InChIKey of 4-[5-phenyl-4-(pyridin-2-ylmethylamino)quinazolin-2-yl]-1,3-thiazole-2-carbaldehyde?
The InChIKey is LIQJFVRRAVYHEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H17N5OS/c30-14-21-27-20(15-31-21)23-28-19-11-6-10-18(16-7-2-1-3-8-16)22(19)24(29-23)26-13-17-9-4-5-12-25-17/h1-12,14-15H,13H2,(H,26,28,29).
What are the key properties of 4-[5-phenyl-4-(pyridin-2-ylmethylamino)quinazolin-2-yl]-1,3-thiazole-2-carbaldehyde?
4-[5-phenyl-4-(pyridin-2-ylmethylamino)quinazolin-2-yl]-1,3-thiazole-2-carbaldehyde has a molecular weight of 423.50 g/mol, XLogP of 5.24, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-phenyl-4-(pyridin-2-ylmethylamino)quinazolin-2-yl]-1,3-thiazole-2-carbaldehyde is sourced from PubChem (CID 126518295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).