4-(4-propan-2-ylphenyl)-6-prop-2-ynoxyquinazoline-2-carbaldehyde

C21H18N2O2 — CID 59285452

IUPAC4-(4-propan-2-ylphenyl)-6-prop-2-ynoxyquinazoline-2-carbaldehyde
SMILESC#CCOc1ccc2nc(C=O)nc(-c3ccc(C(C)C)cc3)c2c1
InChIInChI=1S/C21H18N2O2/c1-4-11-25-17-9-10-19-18(12-17)21(23-20(13-24)22-19)16-7-5-15(6-8-16)14(2)3/h1,5-10,12-14H,11H2,2-3H3
InChIKeyYFWZTRQAMADHMX-UHFFFAOYSA-N
MW330.39 g/mol
LogP4.24
Rot. Bonds5

About 4-(4-propan-2-ylphenyl)-6-prop-2-ynoxyquinazoline-2-carbaldehyde

4-(4-propan-2-ylphenyl)-6-prop-2-ynoxyquinazoline-2-carbaldehyde (PubChem CID 59285452) has the molecular formula C21H18N2O2 and a molecular weight of 330.39 g/mol. Its IUPAC name is 4-(4-propan-2-ylphenyl)-6-prop-2-ynoxyquinazoline-2-carbaldehyde.

Molecular Properties

Compound Name4-(4-propan-2-ylphenyl)-6-prop-2-ynoxyquinazoline-2-carbaldehyde
PubChem CID59285452
Molecular FormulaC21H18N2O2
Molecular Weight330.39 g/mol
Exact Mass330.14
IUPAC Name4-(4-propan-2-ylphenyl)-6-prop-2-ynoxyquinazoline-2-carbaldehyde
SMILESC#CCOc1ccc2nc(C=O)nc(-c3ccc(C(C)C)cc3)c2c1
InChIInChI=1S/C21H18N2O2/c1-4-11-25-17-9-10-19-18(12-17)21(23-20(13-24)22-19)16-7-5-15(6-8-16)14(2)3/h1,5-10,12-14H,11H2,2-3H3
InChIKeyYFWZTRQAMADHMX-UHFFFAOYSA-N
XLogP4.24
TPSA52.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.39
LogP ≤ 54.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 4-(4-propan-2-ylphenyl)-6-prop-2-ynoxyquinazoline-2-carbaldehyde with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-(4-propan-2-ylphenyl)-6-prop-2-ynoxyquinazoline-2-carbaldehyde?
The IUPAC name of 4-(4-propan-2-ylphenyl)-6-prop-2-ynoxyquinazoline-2-carbaldehyde (CID 59285452) is 4-(4-propan-2-ylphenyl)-6-prop-2-ynoxyquinazoline-2-carbaldehyde.
What is the SMILES notation for 4-(4-propan-2-ylphenyl)-6-prop-2-ynoxyquinazoline-2-carbaldehyde?
The canonical SMILES for 4-(4-propan-2-ylphenyl)-6-prop-2-ynoxyquinazoline-2-carbaldehyde is C#CCOc1ccc2nc(C=O)nc(-c3ccc(C(C)C)cc3)c2c1.
What is the InChIKey of 4-(4-propan-2-ylphenyl)-6-prop-2-ynoxyquinazoline-2-carbaldehyde?
The InChIKey is YFWZTRQAMADHMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N2O2/c1-4-11-25-17-9-10-19-18(12-17)21(23-20(13-24)22-19)16-7-5-15(6-8-16)14(2)3/h1,5-10,12-14H,11H2,2-3H3.
What are the key properties of 4-(4-propan-2-ylphenyl)-6-prop-2-ynoxyquinazoline-2-carbaldehyde?
4-(4-propan-2-ylphenyl)-6-prop-2-ynoxyquinazoline-2-carbaldehyde has a molecular weight of 330.39 g/mol, XLogP of 4.24, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-propan-2-ylphenyl)-6-prop-2-ynoxyquinazoline-2-carbaldehyde is sourced from PubChem (CID 59285452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).