7-(2-aminoethoxy)-N-(4-bromo-2-fluorophenyl)-6-nitroquinazolin-4-amine

C16H13BrFN5O3 — CID 87694366

IUPAC7-(2-aminoethoxy)-N-(4-bromo-2-fluorophenyl)-6-nitroquinazolin-4-amine
SMILESNCCOc1cc2ncnc(Nc3ccc(Br)cc3F)c2cc1[N+](=O)[O-]
InChIInChI=1S/C16H13BrFN5O3/c17-9-1-2-12(11(18)5-9)22-16-10-6-14(23(24)25)15(26-4-3-19)7-13(10)20-8-21-16/h1-2,5-8H,3-4,19H2,(H,20,21,22)
InChIKeyVAMCWTWMWYLUCQ-UHFFFAOYSA-N
MW422.21 g/mol
LogP3.52
Rot. Bonds6

About 7-(2-aminoethoxy)-N-(4-bromo-2-fluorophenyl)-6-nitroquinazolin-4-amine

7-(2-aminoethoxy)-N-(4-bromo-2-fluorophenyl)-6-nitroquinazolin-4-amine (PubChem CID 87694366) has the molecular formula C16H13BrFN5O3 and a molecular weight of 422.21 g/mol. Its IUPAC name is 7-(2-aminoethoxy)-N-(4-bromo-2-fluorophenyl)-6-nitroquinazolin-4-amine.

Molecular Properties

Compound Name7-(2-aminoethoxy)-N-(4-bromo-2-fluorophenyl)-6-nitroquinazolin-4-amine
PubChem CID87694366
Molecular FormulaC16H13BrFN5O3
Molecular Weight422.21 g/mol
Exact Mass421.02
IUPAC Name7-(2-aminoethoxy)-N-(4-bromo-2-fluorophenyl)-6-nitroquinazolin-4-amine
SMILESNCCOc1cc2ncnc(Nc3ccc(Br)cc3F)c2cc1[N+](=O)[O-]
InChIInChI=1S/C16H13BrFN5O3/c17-9-1-2-12(11(18)5-9)22-16-10-6-14(23(24)25)15(26-4-3-19)7-13(10)20-8-21-16/h1-2,5-8H,3-4,19H2,(H,20,21,22)
InChIKeyVAMCWTWMWYLUCQ-UHFFFAOYSA-N
XLogP3.52
TPSA116.20 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.21
LogP ≤ 53.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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

2-[4-(4-bromo-2-fluoroanilino)-6-nitroquinazolin-7-yl]oxyethylcarbamic acid
CID 69100575
7-(2-aminoethoxy)-N-(4-bromo-3-chloro-2-fluorophenyl)-6-nitroquinazolin-4-amine
CID 69100203
7-(2-aminoethoxy)-4-N-(4-bromo-2-fluorophenyl)quinazoline-4,6-diamine
CID 69100345
[4-[2-[4-(4-bromo-2-fluoroanilino)-6-nitroquinazolin-7-yl]oxyethylamino]-4-oxobutan-2-yl]carbamic acid
CID 69109301
N-[(2S)-1-[4-(4-bromo-2-fluoroanilino)-6-nitroquinazolin-7-yl]oxypropan-2-yl]acetamide
CID 69101001
N-(4-chloro-2-fluorophenyl)-7-(2-methoxyethoxy)-6-nitroquinazolin-4-amine
CID 18753423
2-[4-(4-bromo-2,3-difluoroanilino)-6-nitroquinazolin-7-yl]oxyethylcarbamic acid
CID 69309002
N-(5-bromo-2-methoxyphenyl)-7-methoxy-6-nitroquinazolin-4-amine
CID 166086413
N-[7-(2-aminoethoxy)-6-nitroquinazolin-4-yl]-4-bromo-2,3-difluorobenzamide
CID 69100728
N-(4-bromo-2-fluorophenyl)-6-nitroquinazolin-4-amine
CID 135066898
2-[4-(4,5-dichloro-2-fluoroanilino)-6-nitroquinazolin-7-yl]oxyethylcarbamic acid
CID 69100660
4-N-(4-bromo-2-fluorophenyl)-7-(2-methoxyethoxy)quinazoline-4,6-diamine
CID 90746816

Frequently Asked Questions

What is the IUPAC name of 7-(2-aminoethoxy)-N-(4-bromo-2-fluorophenyl)-6-nitroquinazolin-4-amine?
The IUPAC name of 7-(2-aminoethoxy)-N-(4-bromo-2-fluorophenyl)-6-nitroquinazolin-4-amine (CID 87694366) is 7-(2-aminoethoxy)-N-(4-bromo-2-fluorophenyl)-6-nitroquinazolin-4-amine.
What is the SMILES notation for 7-(2-aminoethoxy)-N-(4-bromo-2-fluorophenyl)-6-nitroquinazolin-4-amine?
The canonical SMILES for 7-(2-aminoethoxy)-N-(4-bromo-2-fluorophenyl)-6-nitroquinazolin-4-amine is NCCOc1cc2ncnc(Nc3ccc(Br)cc3F)c2cc1[N+](=O)[O-].
What is the InChIKey of 7-(2-aminoethoxy)-N-(4-bromo-2-fluorophenyl)-6-nitroquinazolin-4-amine?
The InChIKey is VAMCWTWMWYLUCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13BrFN5O3/c17-9-1-2-12(11(18)5-9)22-16-10-6-14(23(24)25)15(26-4-3-19)7-13(10)20-8-21-16/h1-2,5-8H,3-4,19H2,(H,20,21,22).
What are the key properties of 7-(2-aminoethoxy)-N-(4-bromo-2-fluorophenyl)-6-nitroquinazolin-4-amine?
7-(2-aminoethoxy)-N-(4-bromo-2-fluorophenyl)-6-nitroquinazolin-4-amine has a molecular weight of 422.21 g/mol, XLogP of 3.52, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(2-aminoethoxy)-N-(4-bromo-2-fluorophenyl)-6-nitroquinazolin-4-amine is sourced from PubChem (CID 87694366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).