About acetylene;benzene;2-cyclopropyl-N-[1-(2-dimethylboranyl-5-fluorophenyl)ethenyl]-1,2-dihydroquinazolin-4-amine
acetylene;benzene;2-cyclopropyl-N-[1-(2-dimethylboranyl-5-fluorophenyl)ethenyl]-1,2-dihydroquinazolin-4-amine (PubChem CID 142160144) has the molecular formula C29H31BFN3
and a molecular weight of 451.40 g/mol. Its IUPAC name is acetylene;benzene;2-cyclopropyl-N-[1-(2-dimethylboranyl-5-fluorophenyl)ethenyl]-1,2-dihydroquinazolin-4-amine.
Molecular Properties
| Compound Name | acetylene;benzene;2-cyclopropyl-N-[1-(2-dimethylboranyl-5-fluorophenyl)ethenyl]-1,2-dihydroquinazolin-4-amine |
|---|
| PubChem CID | 142160144 |
|---|
| Molecular Formula | C29H31BFN3 |
|---|
| Molecular Weight | 451.40 g/mol |
|---|
| Exact Mass | 451.26 |
|---|
| IUPAC Name | acetylene;benzene;2-cyclopropyl-N-[1-(2-dimethylboranyl-5-fluorophenyl)ethenyl]-1,2-dihydroquinazolin-4-amine |
|---|
| SMILES | C#C.C=C(NC1=NC(C2CC2)Nc2ccccc21)c1cc(F)ccc1B(C)C.c1ccccc1 |
|---|
| InChI | InChI=1S/C21H23BFN3.C6H6.C2H2/c1-13(17-12-15(23)10-11-18(17)22(2)3)24-21-16-6-4-5-7-19(16)25-20(26-21)14-8-9-14;1-2-4-6-5-3-1;1-2/h4-7,10-12,14,20,25H,1,8-9H2,2-3H3,(H,24,26);1-6H;1-2H |
|---|
| InChIKey | NLUSHDVBRRZGQT-UHFFFAOYSA-N |
|---|
| XLogP | 5.89 |
|---|
| TPSA | 36.42 Ų |
|---|
| H-Bond Donors | 2 |
|---|
| H-Bond Acceptors | 3 |
|---|
| Rotatable Bonds | 4 |
|---|
| Heavy Atoms | 34 |
|---|
| Complexity | — |
|---|
Lipinski Rule of Five
1 violation
| Rule | Value |
|---|
| MW ≤ 500 | 451.40 |
| LogP ≤ 5 | 5.89 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 3 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'} |
|---|
Analyze acetylene;benzene;2-cyclopropyl-N-[1-(2-dimethylboranyl-5-fluorophenyl)ethenyl]-1,2-dihydroquinazolin-4-amine 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 acetylene;benzene;2-cyclopropyl-N-[1-(2-dimethylboranyl-5-fluorophenyl)ethenyl]-1,2-dihydroquinazolin-4-amine?
The IUPAC name of acetylene;benzene;2-cyclopropyl-N-[1-(2-dimethylboranyl-5-fluorophenyl)ethenyl]-1,2-dihydroquinazolin-4-amine (CID 142160144) is acetylene;benzene;2-cyclopropyl-N-[1-(2-dimethylboranyl-5-fluorophenyl)ethenyl]-1,2-dihydroquinazolin-4-amine.
What is the SMILES notation for acetylene;benzene;2-cyclopropyl-N-[1-(2-dimethylboranyl-5-fluorophenyl)ethenyl]-1,2-dihydroquinazolin-4-amine?
The canonical SMILES for acetylene;benzene;2-cyclopropyl-N-[1-(2-dimethylboranyl-5-fluorophenyl)ethenyl]-1,2-dihydroquinazolin-4-amine is C#C.C=C(NC1=NC(C2CC2)Nc2ccccc21)c1cc(F)ccc1B(C)C.c1ccccc1.
What is the InChIKey of acetylene;benzene;2-cyclopropyl-N-[1-(2-dimethylboranyl-5-fluorophenyl)ethenyl]-1,2-dihydroquinazolin-4-amine?
The InChIKey is NLUSHDVBRRZGQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23BFN3.C6H6.C2H2/c1-13(17-12-15(23)10-11-18(17)22(2)3)24-21-16-6-4-5-7-19(16)25-20(26-21)14-8-9-14;1-2-4-6-5-3-1;1-2/h4-7,10-12,14,20,25H,1,8-9H2,2-3H3,(H,24,26);1-6H;1-2H.
What are the key properties of acetylene;benzene;2-cyclopropyl-N-[1-(2-dimethylboranyl-5-fluorophenyl)ethenyl]-1,2-dihydroquinazolin-4-amine?
acetylene;benzene;2-cyclopropyl-N-[1-(2-dimethylboranyl-5-fluorophenyl)ethenyl]-1,2-dihydroquinazolin-4-amine has a molecular weight of 451.40 g/mol, XLogP of 5.89, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for acetylene;benzene;2-cyclopropyl-N-[1-(2-dimethylboranyl-5-fluorophenyl)ethenyl]-1,2-dihydroquinazolin-4-amine is sourced from PubChem (CID 142160144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).