2-(7-aminoquinazolin-4-yl)-2-oxoacetaldehyde

C10H7N3O2 — CID 174444036

IUPAC2-(7-aminoquinazolin-4-yl)-2-oxoacetaldehyde
SMILESNc1ccc2c(C(=O)C=O)ncnc2c1
InChIInChI=1S/C10H7N3O2/c11-6-1-2-7-8(3-6)12-5-13-10(7)9(15)4-14/h1-5H,11H2
InChIKeyLFCHCWRDGCWCJP-UHFFFAOYSA-N
MW201.19 g/mol
LogP0.59
Rot. Bonds2

About 2-(7-aminoquinazolin-4-yl)-2-oxoacetaldehyde

2-(7-aminoquinazolin-4-yl)-2-oxoacetaldehyde (PubChem CID 174444036) has the molecular formula C10H7N3O2 and a molecular weight of 201.19 g/mol. Its IUPAC name is 2-(7-aminoquinazolin-4-yl)-2-oxoacetaldehyde.

Molecular Properties

Compound Name2-(7-aminoquinazolin-4-yl)-2-oxoacetaldehyde
PubChem CID174444036
Molecular FormulaC10H7N3O2
Molecular Weight201.19 g/mol
Exact Mass201.05
IUPAC Name2-(7-aminoquinazolin-4-yl)-2-oxoacetaldehyde
SMILESNc1ccc2c(C(=O)C=O)ncnc2c1
InChIInChI=1S/C10H7N3O2/c11-6-1-2-7-8(3-6)12-5-13-10(7)9(15)4-14/h1-5H,11H2
InChIKeyLFCHCWRDGCWCJP-UHFFFAOYSA-N
XLogP0.59
TPSA85.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.19
LogP ≤ 50.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(7-aminoquinazolin-4-yl)-2-oxoacetaldehyde?
The IUPAC name of 2-(7-aminoquinazolin-4-yl)-2-oxoacetaldehyde (CID 174444036) is 2-(7-aminoquinazolin-4-yl)-2-oxoacetaldehyde.
What is the SMILES notation for 2-(7-aminoquinazolin-4-yl)-2-oxoacetaldehyde?
The canonical SMILES for 2-(7-aminoquinazolin-4-yl)-2-oxoacetaldehyde is Nc1ccc2c(C(=O)C=O)ncnc2c1.
What is the InChIKey of 2-(7-aminoquinazolin-4-yl)-2-oxoacetaldehyde?
The InChIKey is LFCHCWRDGCWCJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7N3O2/c11-6-1-2-7-8(3-6)12-5-13-10(7)9(15)4-14/h1-5H,11H2.
What are the key properties of 2-(7-aminoquinazolin-4-yl)-2-oxoacetaldehyde?
2-(7-aminoquinazolin-4-yl)-2-oxoacetaldehyde has a molecular weight of 201.19 g/mol, XLogP of 0.59, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(7-aminoquinazolin-4-yl)-2-oxoacetaldehyde is sourced from PubChem (CID 174444036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).