2-[4-(4-bromo-2-fluoroanilino)-6-nitroquinazolin-7-yl]oxyethylcarbamic acid

C17H13BrFN5O5 — CID 69100575

IUPAC2-[4-(4-bromo-2-fluoroanilino)-6-nitroquinazolin-7-yl]oxyethylcarbamic acid
SMILESO=C(O)NCCOc1cc2ncnc(Nc3ccc(Br)cc3F)c2cc1[N+](=O)[O-]
InChIInChI=1S/C17H13BrFN5O5/c18-9-1-2-12(11(19)5-9)23-16-10-6-14(24(27)28)15(7-13(10)21-8-22-16)29-4-3-20-17(25)26/h1-2,5-8,20H,3-4H2,(H,25,26)(H,21,22,23)
InChIKeyDMGASAGHXJORPJ-UHFFFAOYSA-N
MW466.22 g/mol
LogP3.83
Rot. Bonds7

About 2-[4-(4-bromo-2-fluoroanilino)-6-nitroquinazolin-7-yl]oxyethylcarbamic acid

2-[4-(4-bromo-2-fluoroanilino)-6-nitroquinazolin-7-yl]oxyethylcarbamic acid (PubChem CID 69100575) has the molecular formula C17H13BrFN5O5 and a molecular weight of 466.22 g/mol. Its IUPAC name is 2-[4-(4-bromo-2-fluoroanilino)-6-nitroquinazolin-7-yl]oxyethylcarbamic acid.

Molecular Properties

Compound Name2-[4-(4-bromo-2-fluoroanilino)-6-nitroquinazolin-7-yl]oxyethylcarbamic acid
PubChem CID69100575
Molecular FormulaC17H13BrFN5O5
Molecular Weight466.22 g/mol
Exact Mass465.01
IUPAC Name2-[4-(4-bromo-2-fluoroanilino)-6-nitroquinazolin-7-yl]oxyethylcarbamic acid
SMILESO=C(O)NCCOc1cc2ncnc(Nc3ccc(Br)cc3F)c2cc1[N+](=O)[O-]
InChIInChI=1S/C17H13BrFN5O5/c18-9-1-2-12(11(19)5-9)23-16-10-6-14(24(27)28)15(7-13(10)21-8-22-16)29-4-3-20-17(25)26/h1-2,5-8,20H,3-4H2,(H,25,26)(H,21,22,23)
InChIKeyDMGASAGHXJORPJ-UHFFFAOYSA-N
XLogP3.83
TPSA139.51 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.22
LogP ≤ 53.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

[4-[2-[4-(4-bromo-2-fluoroanilino)-6-nitroquinazolin-7-yl]oxyethylamino]-4-oxobutan-2-yl]carbamic acid
CID 69109301
2-[4-(4-bromo-2,3-difluoroanilino)-6-nitroquinazolin-7-yl]oxyethylcarbamic acid
CID 69309002
7-(2-aminoethoxy)-N-(4-bromo-2-fluorophenyl)-6-nitroquinazolin-4-amine
CID 87694366
2-[4-(4,5-dichloro-2-fluoroanilino)-6-nitroquinazolin-7-yl]oxyethylcarbamic acid
CID 69100660
2-[6-nitro-4-(2,4,5-trichloroanilino)quinazolin-7-yl]oxyethylcarbamic acid
CID 69100721
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
tert-butyl N-[2-[4-(4-bromo-3-chloro-2-fluoroanilino)-6-nitroquinazolin-7-yl]oxyethyl]carbamate
CID 91012570
N-[2-[4-(4-bromo-2,3-difluoroanilino)-6-nitroquinazolin-7-yl]oxyethyl]-4-(dimethylamino)butanamide
CID 69101264
5-[[7-(2-acetamidoethoxy)-6-nitroquinazolin-4-yl]amino]-2,4-difluoro-N-methylbenzamide
CID 69100239
7-(2-aminoethoxy)-N-(4-bromo-3-chloro-2-fluorophenyl)-6-nitroquinazolin-4-amine
CID 69100203
N-[2-[6-amino-4-(4-bromo-2-fluoroanilino)quinazolin-7-yl]oxyethyl]-2-(dimethylamino)acetamide
CID 69100568

Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-bromo-2-fluoroanilino)-6-nitroquinazolin-7-yl]oxyethylcarbamic acid?
The IUPAC name of 2-[4-(4-bromo-2-fluoroanilino)-6-nitroquinazolin-7-yl]oxyethylcarbamic acid (CID 69100575) is 2-[4-(4-bromo-2-fluoroanilino)-6-nitroquinazolin-7-yl]oxyethylcarbamic acid.
What is the SMILES notation for 2-[4-(4-bromo-2-fluoroanilino)-6-nitroquinazolin-7-yl]oxyethylcarbamic acid?
The canonical SMILES for 2-[4-(4-bromo-2-fluoroanilino)-6-nitroquinazolin-7-yl]oxyethylcarbamic acid is O=C(O)NCCOc1cc2ncnc(Nc3ccc(Br)cc3F)c2cc1[N+](=O)[O-].
What is the InChIKey of 2-[4-(4-bromo-2-fluoroanilino)-6-nitroquinazolin-7-yl]oxyethylcarbamic acid?
The InChIKey is DMGASAGHXJORPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13BrFN5O5/c18-9-1-2-12(11(19)5-9)23-16-10-6-14(24(27)28)15(7-13(10)21-8-22-16)29-4-3-20-17(25)26/h1-2,5-8,20H,3-4H2,(H,25,26)(H,21,22,23).
What are the key properties of 2-[4-(4-bromo-2-fluoroanilino)-6-nitroquinazolin-7-yl]oxyethylcarbamic acid?
2-[4-(4-bromo-2-fluoroanilino)-6-nitroquinazolin-7-yl]oxyethylcarbamic acid has a molecular weight of 466.22 g/mol, XLogP of 3.83, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-bromo-2-fluoroanilino)-6-nitroquinazolin-7-yl]oxyethylcarbamic acid is sourced from PubChem (CID 69100575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).