7-bromo-6-(4-fluoro-3-methoxyanilino)quinazoline-5,8-dione

C15H9BrFN3O3 — CID 178179603

IUPAC7-bromo-6-(4-fluoro-3-methoxyanilino)quinazoline-5,8-dione
SMILESCOc1cc(NC2=C(Br)C(=O)c3ncncc3C2=O)ccc1F
InChIInChI=1S/C15H9BrFN3O3/c1-23-10-4-7(2-3-9(10)17)20-13-11(16)15(22)12-8(14(13)21)5-18-6-19-12/h2-6,20H,1H3
InChIKeyCRLLFMUJISMPMX-UHFFFAOYSA-N
MW378.16 g/mol
LogP2.72
Rot. Bonds3

About 7-bromo-6-(4-fluoro-3-methoxyanilino)quinazoline-5,8-dione

7-bromo-6-(4-fluoro-3-methoxyanilino)quinazoline-5,8-dione (PubChem CID 178179603) has the molecular formula C15H9BrFN3O3 and a molecular weight of 378.16 g/mol. Its IUPAC name is 7-bromo-6-(4-fluoro-3-methoxyanilino)quinazoline-5,8-dione.

Molecular Properties

Compound Name7-bromo-6-(4-fluoro-3-methoxyanilino)quinazoline-5,8-dione
PubChem CID178179603
Molecular FormulaC15H9BrFN3O3
Molecular Weight378.16 g/mol
Exact Mass376.98
IUPAC Name7-bromo-6-(4-fluoro-3-methoxyanilino)quinazoline-5,8-dione
SMILESCOc1cc(NC2=C(Br)C(=O)c3ncncc3C2=O)ccc1F
InChIInChI=1S/C15H9BrFN3O3/c1-23-10-4-7(2-3-9(10)17)20-13-11(16)15(22)12-8(14(13)21)5-18-6-19-12/h2-6,20H,1H3
InChIKeyCRLLFMUJISMPMX-UHFFFAOYSA-N
XLogP2.72
TPSA81.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.16
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'ene_one_hal(17)', 'substructure': 'N/A'}

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Related Compounds

7-bromo-6-(3-fluoro-4-methylanilino)quinazoline-5,8-dione
CID 178179665
7-bromo-6-(3,4-dimethylanilino)quinazoline-5,8-dione
CID 178179695
7-chloro-6-(3,4-difluoroanilino)quinazoline-5,8-dione
CID 86042324
N-(4-fluoro-3-methoxyphenyl)-5-iodopyrimidin-4-amine
CID 114840671
2-N-(4-fluoro-3-methoxyphenyl)pyridine-2,5-diamine
CID 114837203
2-N-(4-fluoro-3-methoxyphenyl)-1,3,5-triazine-2,4,6-triamine
CID 91334398
N-(4-fluoro-3-methoxyphenyl)-4,6-dihydrazinylpyrimidin-2-amine
CID 139976084
4-chloro-5-(3-fluoro-4-methoxyphenyl)pyrimidine
CID 105371106
N-(3-fluoro-4-methoxyphenyl)-5-iodopyrimidin-4-amine
CID 66340603
2-N-ethyl-4-N-(4-fluoro-3-methoxyphenyl)pyridine-2,4-diamine
CID 114841089
4-fluoro-N-(1H-imidazol-5-ylmethyl)-3-methoxyaniline
CID 59728218
2,4-dibromo-N-(4-fluoro-3-methoxyphenyl)benzenesulfonamide
CID 114840621

Frequently Asked Questions

What is the IUPAC name of 7-bromo-6-(4-fluoro-3-methoxyanilino)quinazoline-5,8-dione?
The IUPAC name of 7-bromo-6-(4-fluoro-3-methoxyanilino)quinazoline-5,8-dione (CID 178179603) is 7-bromo-6-(4-fluoro-3-methoxyanilino)quinazoline-5,8-dione.
What is the SMILES notation for 7-bromo-6-(4-fluoro-3-methoxyanilino)quinazoline-5,8-dione?
The canonical SMILES for 7-bromo-6-(4-fluoro-3-methoxyanilino)quinazoline-5,8-dione is COc1cc(NC2=C(Br)C(=O)c3ncncc3C2=O)ccc1F.
What is the InChIKey of 7-bromo-6-(4-fluoro-3-methoxyanilino)quinazoline-5,8-dione?
The InChIKey is CRLLFMUJISMPMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H9BrFN3O3/c1-23-10-4-7(2-3-9(10)17)20-13-11(16)15(22)12-8(14(13)21)5-18-6-19-12/h2-6,20H,1H3.
What are the key properties of 7-bromo-6-(4-fluoro-3-methoxyanilino)quinazoline-5,8-dione?
7-bromo-6-(4-fluoro-3-methoxyanilino)quinazoline-5,8-dione has a molecular weight of 378.16 g/mol, XLogP of 2.72, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-bromo-6-(4-fluoro-3-methoxyanilino)quinazoline-5,8-dione is sourced from PubChem (CID 178179603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).