2-(1-bromoethyl)-3-(4-fluorophenyl)-6-methoxyquinazolin-4-one;2-[1-[2-(dimethylamino)ethylamino]ethyl]-3-(4-fluorophenyl)-6-methoxyquinazolin-4-one;N',N'-dimethylethane-1,2-diamine

C42H51BrF2N8O4 — CID 160920244

IUPAC2-(1-bromoethyl)-3-(4-fluorophenyl)-6-methoxyquinazolin-4-one;2-[1-[2-(dimethylamino)ethylamino]ethyl]-3-(4-fluorophenyl)-6-methoxyquinazolin-4-one;N',N'-dimethylethane-1,2-diamine
SMILESCN(C)CCN.COc1ccc2nc(C(C)Br)n(-c3ccc(F)cc3)c(=O)c2c1.COc1ccc2nc(C(C)NCCN(C)C)n(-c3ccc(F)cc3)c(=O)c2c1
InChIInChI=1S/C21H25FN4O2.C17H14BrFN2O2.C4H12N2/c1-14(23-11-12-25(2)3)20-24-19-10-9-17(28-4)13-18(19)21(27)26(20)16-7-5-15(22)6-8-16;1-10(18)16-20-15-8-7-13(23-2)9-14(15)17(22)21(16)12-5-3-11(19)4-6-12;1-6(2)4-3-5/h5-10,13-14,23H,11-12H2,1-4H3;3-10H,1-2H3;3-5H2,1-2H3
InChIKeySRXVFXJPJAMCFL-UHFFFAOYSA-N
MW849.82 g/mol
LogP6.24
Rot. Bonds12

About 2-(1-bromoethyl)-3-(4-fluorophenyl)-6-methoxyquinazolin-4-one;2-[1-[2-(dimethylamino)ethylamino]ethyl]-3-(4-fluorophenyl)-6-methoxyquinazolin-4-one;N',N'-dimethylethane-1,2-diamine

2-(1-bromoethyl)-3-(4-fluorophenyl)-6-methoxyquinazolin-4-one;2-[1-[2-(dimethylamino)ethylamino]ethyl]-3-(4-fluorophenyl)-6-methoxyquinazolin-4-one;N',N'-dimethylethane-1,2-diamine (PubChem CID 160920244) has the molecular formula C42H51BrF2N8O4 and a molecular weight of 849.82 g/mol. Its IUPAC name is 2-(1-bromoethyl)-3-(4-fluorophenyl)-6-methoxyquinazolin-4-one;2-[1-[2-(dimethylamino)ethylamino]ethyl]-3-(4-fluorophenyl)-6-methoxyquinazolin-4-one;N',N'-dimethylethane-1,2-diamine.

Molecular Properties

Compound Name2-(1-bromoethyl)-3-(4-fluorophenyl)-6-methoxyquinazolin-4-one;2-[1-[2-(dimethylamino)ethylamino]ethyl]-3-(4-fluorophenyl)-6-methoxyquinazolin-4-one;N',N'-dimethylethane-1,2-diamine
PubChem CID160920244
Molecular FormulaC42H51BrF2N8O4
Molecular Weight849.82 g/mol
Exact Mass848.32
IUPAC Name2-(1-bromoethyl)-3-(4-fluorophenyl)-6-methoxyquinazolin-4-one;2-[1-[2-(dimethylamino)ethylamino]ethyl]-3-(4-fluorophenyl)-6-methoxyquinazolin-4-one;N',N'-dimethylethane-1,2-diamine
SMILESCN(C)CCN.COc1ccc2nc(C(C)Br)n(-c3ccc(F)cc3)c(=O)c2c1.COc1ccc2nc(C(C)NCCN(C)C)n(-c3ccc(F)cc3)c(=O)c2c1
InChIInChI=1S/C21H25FN4O2.C17H14BrFN2O2.C4H12N2/c1-14(23-11-12-25(2)3)20-24-19-10-9-17(28-4)13-18(19)21(27)26(20)16-7-5-15(22)6-8-16;1-10(18)16-20-15-8-7-13(23-2)9-14(15)17(22)21(16)12-5-3-11(19)4-6-12;1-6(2)4-3-5/h5-10,13-14,23H,11-12H2,1-4H3;3-10H,1-2H3;3-5H2,1-2H3
InChIKeySRXVFXJPJAMCFL-UHFFFAOYSA-N
XLogP6.24
TPSA132.77 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds12
Heavy Atoms57
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500849.82
LogP ≤ 56.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze 2-(1-bromoethyl)-3-(4-fluorophenyl)-6-methoxyquinazolin-4-one;2-[1-[2-(dimethylamino)ethylamino]ethyl]-3-(4-fluorophenyl)-6-methoxyquinazolin-4-one;N',N'-dimethylethane-1,2-diamine with MolForge

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Related Compounds

2-[1-[2-(dimethylamino)ethylamino]ethyl]-3-(4-fluorophenyl)-6-methylquinazolin-4-one;N-[2-(dimethylamino)ethyl]-N-[1-[3-(4-fluorophenyl)-6-methoxy-4-oxoquinazolin-2-yl]ethyl]decanamide;hydrate
CID 160810055
2-[(1S)-1-(butylamino)ethyl]-3-(4-fluorophenyl)quinazolin-4-one
CID 7481861
N-[1-[3-(4-chlorophenyl)-4-oxoquinazolin-2-yl]ethyl]-N-[2-(dimethylamino)ethyl]octanamide;N-[2-(dimethylamino)ethyl]-N-[1-[3-(4-fluorophenyl)-4-oxoquinazolin-2-yl]ethyl]nonanamide;N-[2-(dimethylamino)ethyl]-N-[1-[3-(4-fluorophenyl)-4-oxoquinazolin-2-yl]ethyl]tridecanamide;N-[2-(dimethylamino)ethyl]-N-[1-[3-(4-methoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]octanamide;N-[2-(dimethylamino)ethyl]-N-[1-[3-(4-methoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]tridecanamide
CID 162257423
2-(1-bromoethyl)-3-(4-ethoxyphenyl)quinazolin-4-one
CID 58601638
4-fluoro-N-[1-[3-(4-methoxyphenyl)-4-oxoquinazolin-2-yl]propyl]-N-methylbenzamide
CID 42719202
2-[(1S)-1-[2-(dimethylamino)ethylamino]ethyl]-3-(2-ethoxyphenyl)quinazolin-4-one
CID 1055194
3-(3-chloro-4-fluorophenyl)-2-[(1S)-1-(2-methoxyethylamino)ethyl]quinazolin-4-one
CID 7202003
2-[(2S)-butan-2-yl]-3-(4-methoxyphenyl)-6-nitroquinazolin-4-one
CID 167631172
2-(1-bromoethyl)-3-(4-fluorophenyl)-5-hydroxyquinazolin-4-one
CID 91540274
3-tert-butyl-1-[2-(dimethylamino)ethyl]-1-[1-[3-(4-fluorophenyl)-4-oxoquinazolin-2-yl]ethyl]urea
CID 42716424
N-[1-[3-(4-fluorophenyl)-4-oxoquinazolin-2-yl]ethyl]-3,5-dimethoxy-N-(3-methylbutyl)benzamide
CID 42718523
[(1S)-1-[3-(4-methoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-propylazanium
CID 7365239

Frequently Asked Questions

What is the IUPAC name of 2-(1-bromoethyl)-3-(4-fluorophenyl)-6-methoxyquinazolin-4-one;2-[1-[2-(dimethylamino)ethylamino]ethyl]-3-(4-fluorophenyl)-6-methoxyquinazolin-4-one;N',N'-dimethylethane-1,2-diamine?
The IUPAC name of 2-(1-bromoethyl)-3-(4-fluorophenyl)-6-methoxyquinazolin-4-one;2-[1-[2-(dimethylamino)ethylamino]ethyl]-3-(4-fluorophenyl)-6-methoxyquinazolin-4-one;N',N'-dimethylethane-1,2-diamine (CID 160920244) is 2-(1-bromoethyl)-3-(4-fluorophenyl)-6-methoxyquinazolin-4-one;2-[1-[2-(dimethylamino)ethylamino]ethyl]-3-(4-fluorophenyl)-6-methoxyquinazolin-4-one;N',N'-dimethylethane-1,2-diamine.
What is the SMILES notation for 2-(1-bromoethyl)-3-(4-fluorophenyl)-6-methoxyquinazolin-4-one;2-[1-[2-(dimethylamino)ethylamino]ethyl]-3-(4-fluorophenyl)-6-methoxyquinazolin-4-one;N',N'-dimethylethane-1,2-diamine?
The canonical SMILES for 2-(1-bromoethyl)-3-(4-fluorophenyl)-6-methoxyquinazolin-4-one;2-[1-[2-(dimethylamino)ethylamino]ethyl]-3-(4-fluorophenyl)-6-methoxyquinazolin-4-one;N',N'-dimethylethane-1,2-diamine is CN(C)CCN.COc1ccc2nc(C(C)Br)n(-c3ccc(F)cc3)c(=O)c2c1.COc1ccc2nc(C(C)NCCN(C)C)n(-c3ccc(F)cc3)c(=O)c2c1.
What is the InChIKey of 2-(1-bromoethyl)-3-(4-fluorophenyl)-6-methoxyquinazolin-4-one;2-[1-[2-(dimethylamino)ethylamino]ethyl]-3-(4-fluorophenyl)-6-methoxyquinazolin-4-one;N',N'-dimethylethane-1,2-diamine?
The InChIKey is SRXVFXJPJAMCFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25FN4O2.C17H14BrFN2O2.C4H12N2/c1-14(23-11-12-25(2)3)20-24-19-10-9-17(28-4)13-18(19)21(27)26(20)16-7-5-15(22)6-8-16;1-10(18)16-20-15-8-7-13(23-2)9-14(15)17(22)21(16)12-5-3-11(19)4-6-12;1-6(2)4-3-5/h5-10,13-14,23H,11-12H2,1-4H3;3-10H,1-2H3;3-5H2,1-2H3.
What are the key properties of 2-(1-bromoethyl)-3-(4-fluorophenyl)-6-methoxyquinazolin-4-one;2-[1-[2-(dimethylamino)ethylamino]ethyl]-3-(4-fluorophenyl)-6-methoxyquinazolin-4-one;N',N'-dimethylethane-1,2-diamine?
2-(1-bromoethyl)-3-(4-fluorophenyl)-6-methoxyquinazolin-4-one;2-[1-[2-(dimethylamino)ethylamino]ethyl]-3-(4-fluorophenyl)-6-methoxyquinazolin-4-one;N',N'-dimethylethane-1,2-diamine has a molecular weight of 849.82 g/mol, XLogP of 6.24, 12 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-bromoethyl)-3-(4-fluorophenyl)-6-methoxyquinazolin-4-one;2-[1-[2-(dimethylamino)ethylamino]ethyl]-3-(4-fluorophenyl)-6-methoxyquinazolin-4-one;N',N'-dimethylethane-1,2-diamine is sourced from PubChem (CID 160920244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).