N-(4-bromo-2-fluorophenyl)-6-nitroquinazolin-4-amine

C14H8BrFN4O2 — CID 135066898

IUPACN-(4-bromo-2-fluorophenyl)-6-nitroquinazolin-4-amine
SMILESO=[N+]([O-])c1ccc2ncnc(Nc3ccc(Br)cc3F)c2c1
InChIInChI=1S/C14H8BrFN4O2/c15-8-1-3-13(11(16)5-8)19-14-10-6-9(20(21)22)2-4-12(10)17-7-18-14/h1-7H,(H,17,18,19)
InChIKeyBCGGEHZAGRXLIC-UHFFFAOYSA-N
MW363.15 g/mol
LogP4.18
Rot. Bonds3

About N-(4-bromo-2-fluorophenyl)-6-nitroquinazolin-4-amine

N-(4-bromo-2-fluorophenyl)-6-nitroquinazolin-4-amine (PubChem CID 135066898) has the molecular formula C14H8BrFN4O2 and a molecular weight of 363.15 g/mol. Its IUPAC name is N-(4-bromo-2-fluorophenyl)-6-nitroquinazolin-4-amine.

Molecular Properties

Compound NameN-(4-bromo-2-fluorophenyl)-6-nitroquinazolin-4-amine
PubChem CID135066898
Molecular FormulaC14H8BrFN4O2
Molecular Weight363.15 g/mol
Exact Mass361.98
IUPAC NameN-(4-bromo-2-fluorophenyl)-6-nitroquinazolin-4-amine
SMILESO=[N+]([O-])c1ccc2ncnc(Nc3ccc(Br)cc3F)c2c1
InChIInChI=1S/C14H8BrFN4O2/c15-8-1-3-13(11(16)5-8)19-14-10-6-9(20(21)22)2-4-12(10)17-7-18-14/h1-7H,(H,17,18,19)
InChIKeyBCGGEHZAGRXLIC-UHFFFAOYSA-N
XLogP4.18
TPSA80.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.15
LogP ≤ 54.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-(3-chloro-2,4-difluorophenyl)-6-nitroquinazolin-4-amine
CID 66608541
7-(2-aminoethoxy)-N-(4-bromo-2-fluorophenyl)-6-nitroquinazolin-4-amine
CID 87694366
N'-[6-(4-bromo-2-fluoroanilino)-5-nitropyrimidin-4-yl]-3-nitrobenzohydrazide
CID 22536031
N-(4-methylphenyl)-6-nitroquinazolin-4-amine
CID 127027330
4-(4-bromo-2-fluoroanilino)quinazolin-7-ol
CID 136619749
N-[2-fluoro-5-methyl-4-[(6-methyl-3-pyridinyl)oxy]phenyl]-6-nitroquinazolin-4-amine
CID 162431691
2-[4-(4-bromo-2-fluoroanilino)-6-nitroquinazolin-7-yl]oxyethylcarbamic acid
CID 69100575
2-[(6-methylquinazolin-4-yl)amino]-4-nitrophenol
CID 21002451
6-N-(4-bromo-2-fluorophenyl)-4-N-cyclohexyl-5-nitropyrimidine-4,6-diamine
CID 23487808
4-N-(4-bromo-2-fluorophenyl)-6-N-[(4-fluorophenyl)methyl]-5-nitropyrimidine-4,6-diamine
CID 22537720
N-(4-bromo-2-fluorophenyl)-6-(2,2-diphenylhydrazinyl)-5-nitropyrimidin-4-amine
CID 22530710
6-N-(4-bromo-2-fluorophenyl)-4-N-(5-chloro-2-pyridinyl)-5-nitropyrimidine-4,6-diamine
CID 22531223

Frequently Asked Questions

What is the IUPAC name of N-(4-bromo-2-fluorophenyl)-6-nitroquinazolin-4-amine?
The IUPAC name of N-(4-bromo-2-fluorophenyl)-6-nitroquinazolin-4-amine (CID 135066898) is N-(4-bromo-2-fluorophenyl)-6-nitroquinazolin-4-amine.
What is the SMILES notation for N-(4-bromo-2-fluorophenyl)-6-nitroquinazolin-4-amine?
The canonical SMILES for N-(4-bromo-2-fluorophenyl)-6-nitroquinazolin-4-amine is O=[N+]([O-])c1ccc2ncnc(Nc3ccc(Br)cc3F)c2c1.
What is the InChIKey of N-(4-bromo-2-fluorophenyl)-6-nitroquinazolin-4-amine?
The InChIKey is BCGGEHZAGRXLIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H8BrFN4O2/c15-8-1-3-13(11(16)5-8)19-14-10-6-9(20(21)22)2-4-12(10)17-7-18-14/h1-7H,(H,17,18,19).
What are the key properties of N-(4-bromo-2-fluorophenyl)-6-nitroquinazolin-4-amine?
N-(4-bromo-2-fluorophenyl)-6-nitroquinazolin-4-amine has a molecular weight of 363.15 g/mol, XLogP of 4.18, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-bromo-2-fluorophenyl)-6-nitroquinazolin-4-amine is sourced from PubChem (CID 135066898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).