3-[4-(2-bromo-4-fluorophenoxy)-6-methoxyquinazolin-7-yl]-N,N-dimethylprop-2-yn-1-amine

C20H17BrFN3O2 — CID 22649209

IUPAC3-[4-(2-bromo-4-fluorophenoxy)-6-methoxyquinazolin-7-yl]-N,N-dimethylprop-2-yn-1-amine
SMILESCOc1cc2c(Oc3ccc(F)cc3Br)ncnc2cc1C#CCN(C)C
InChIInChI=1S/C20H17BrFN3O2/c1-25(2)8-4-5-13-9-17-15(11-19(13)26-3)20(24-12-23-17)27-18-7-6-14(22)10-16(18)21/h6-7,9-12H,8H2,1-3H3
InChIKeyVGFTXRCXHCSXFU-UHFFFAOYSA-N
MW430.28 g/mol
LogP4.25
Rot. Bonds4

About 3-[4-(2-bromo-4-fluorophenoxy)-6-methoxyquinazolin-7-yl]-N,N-dimethylprop-2-yn-1-amine

3-[4-(2-bromo-4-fluorophenoxy)-6-methoxyquinazolin-7-yl]-N,N-dimethylprop-2-yn-1-amine (PubChem CID 22649209) has the molecular formula C20H17BrFN3O2 and a molecular weight of 430.28 g/mol. Its IUPAC name is 3-[4-(2-bromo-4-fluorophenoxy)-6-methoxyquinazolin-7-yl]-N,N-dimethylprop-2-yn-1-amine.

Molecular Properties

Compound Name3-[4-(2-bromo-4-fluorophenoxy)-6-methoxyquinazolin-7-yl]-N,N-dimethylprop-2-yn-1-amine
PubChem CID22649209
Molecular FormulaC20H17BrFN3O2
Molecular Weight430.28 g/mol
Exact Mass429.05
IUPAC Name3-[4-(2-bromo-4-fluorophenoxy)-6-methoxyquinazolin-7-yl]-N,N-dimethylprop-2-yn-1-amine
SMILESCOc1cc2c(Oc3ccc(F)cc3Br)ncnc2cc1C#CCN(C)C
InChIInChI=1S/C20H17BrFN3O2/c1-25(2)8-4-5-13-9-17-15(11-19(13)26-3)20(24-12-23-17)27-18-7-6-14(22)10-16(18)21/h6-7,9-12H,8H2,1-3H3
InChIKeyVGFTXRCXHCSXFU-UHFFFAOYSA-N
XLogP4.25
TPSA47.48 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.28
LogP ≤ 54.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 3-[4-(2-bromo-4-fluorophenoxy)-6-methoxyquinazolin-7-yl]-N,N-dimethylprop-2-yn-1-amine with MolForge

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Related Compounds

4-(2-bromo-4-fluorophenoxy)-6-methoxy-7-[6-(2-methylimidazol-1-yl)hex-1-ynyl]quinazoline
CID 22649258
3-(6-methoxy-4-methylsulfanylquinazolin-7-yl)prop-2-yn-1-ol
CID 68677156
N-(2-bromo-4-fluorophenyl)-6-methoxy-7-phenylmethoxyquinazolin-4-amine
CID 141250948
[6-(2-bromo-4-fluorophenoxy)-5-propylpyrimidin-4-yl]hydrazine
CID 80917689
4-(4-amino-2-fluorophenoxy)-6-methoxyquinazolin-7-ol;ethane
CID 144548495
6-(2-bromo-4-fluorophenoxy)-N-ethyl-5-methylpyrimidin-4-amine
CID 80862655
4-[(2-bromo-4-fluorophenoxy)methyl]-2-methoxybenzonitrile
CID 106788489
N-cyclohexyl-N-[3-[4-(6,7-dimethoxyquinazolin-4-yl)oxyphenyl]prop-2-ynyl]cyclohexanamine
CID 101397890
5-bromo-1-(2-bromo-4-fluorophenoxy)isoquinoline
CID 106536941
4-(7-fluoro-6-methoxyquinazolin-4-yl)oxybenzaldehyde
CID 133489416
4-(2-chloro-4-fluorophenoxy)quinazolin-6-amine
CID 64587942
3-[2-(2,4-difluorophenyl)-4-methoxyphenyl]-N,N-dimethylprop-2-yn-1-amine
CID 91115628

Frequently Asked Questions

What is the IUPAC name of 3-[4-(2-bromo-4-fluorophenoxy)-6-methoxyquinazolin-7-yl]-N,N-dimethylprop-2-yn-1-amine?
The IUPAC name of 3-[4-(2-bromo-4-fluorophenoxy)-6-methoxyquinazolin-7-yl]-N,N-dimethylprop-2-yn-1-amine (CID 22649209) is 3-[4-(2-bromo-4-fluorophenoxy)-6-methoxyquinazolin-7-yl]-N,N-dimethylprop-2-yn-1-amine.
What is the SMILES notation for 3-[4-(2-bromo-4-fluorophenoxy)-6-methoxyquinazolin-7-yl]-N,N-dimethylprop-2-yn-1-amine?
The canonical SMILES for 3-[4-(2-bromo-4-fluorophenoxy)-6-methoxyquinazolin-7-yl]-N,N-dimethylprop-2-yn-1-amine is COc1cc2c(Oc3ccc(F)cc3Br)ncnc2cc1C#CCN(C)C.
What is the InChIKey of 3-[4-(2-bromo-4-fluorophenoxy)-6-methoxyquinazolin-7-yl]-N,N-dimethylprop-2-yn-1-amine?
The InChIKey is VGFTXRCXHCSXFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17BrFN3O2/c1-25(2)8-4-5-13-9-17-15(11-19(13)26-3)20(24-12-23-17)27-18-7-6-14(22)10-16(18)21/h6-7,9-12H,8H2,1-3H3.
What are the key properties of 3-[4-(2-bromo-4-fluorophenoxy)-6-methoxyquinazolin-7-yl]-N,N-dimethylprop-2-yn-1-amine?
3-[4-(2-bromo-4-fluorophenoxy)-6-methoxyquinazolin-7-yl]-N,N-dimethylprop-2-yn-1-amine has a molecular weight of 430.28 g/mol, XLogP of 4.25, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(2-bromo-4-fluorophenoxy)-6-methoxyquinazolin-7-yl]-N,N-dimethylprop-2-yn-1-amine is sourced from PubChem (CID 22649209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).