7-(2-aminoethoxy)-N-(4-bromo-3-chloro-2-fluorophenyl)-6-nitroquinazolin-4-amine

C16H12BrClFN5O3 — CID 69100203

IUPAC7-(2-aminoethoxy)-N-(4-bromo-3-chloro-2-fluorophenyl)-6-nitroquinazolin-4-amine
SMILESNCCOc1cc2ncnc(Nc3ccc(Br)c(Cl)c3F)c2cc1[N+](=O)[O-]
InChIInChI=1S/C16H12BrClFN5O3/c17-9-1-2-10(15(19)14(9)18)23-16-8-5-12(24(25)26)13(27-4-3-20)6-11(8)21-7-22-16/h1-2,5-7H,3-4,20H2,(H,21,22,23)
InChIKeyRALYTZQPDDIMHJ-UHFFFAOYSA-N
MW456.66 g/mol
LogP4.17
Rot. Bonds6

About 7-(2-aminoethoxy)-N-(4-bromo-3-chloro-2-fluorophenyl)-6-nitroquinazolin-4-amine

7-(2-aminoethoxy)-N-(4-bromo-3-chloro-2-fluorophenyl)-6-nitroquinazolin-4-amine (PubChem CID 69100203) has the molecular formula C16H12BrClFN5O3 and a molecular weight of 456.66 g/mol. Its IUPAC name is 7-(2-aminoethoxy)-N-(4-bromo-3-chloro-2-fluorophenyl)-6-nitroquinazolin-4-amine.

Molecular Properties

Compound Name7-(2-aminoethoxy)-N-(4-bromo-3-chloro-2-fluorophenyl)-6-nitroquinazolin-4-amine
PubChem CID69100203
Molecular FormulaC16H12BrClFN5O3
Molecular Weight456.66 g/mol
Exact Mass454.98
IUPAC Name7-(2-aminoethoxy)-N-(4-bromo-3-chloro-2-fluorophenyl)-6-nitroquinazolin-4-amine
SMILESNCCOc1cc2ncnc(Nc3ccc(Br)c(Cl)c3F)c2cc1[N+](=O)[O-]
InChIInChI=1S/C16H12BrClFN5O3/c17-9-1-2-10(15(19)14(9)18)23-16-8-5-12(24(25)26)13(27-4-3-20)6-11(8)21-7-22-16/h1-2,5-7H,3-4,20H2,(H,21,22,23)
InChIKeyRALYTZQPDDIMHJ-UHFFFAOYSA-N
XLogP4.17
TPSA116.20 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.66
LogP ≤ 54.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', '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

7-(2-aminoethoxy)-N-(4-bromo-2-fluorophenyl)-6-nitroquinazolin-4-amine
CID 87694366
tert-butyl N-[2-[4-(4-bromo-3-chloro-2-fluoroanilino)-6-nitroquinazolin-7-yl]oxyethyl]carbamate
CID 91012570
2-[4-(4-bromo-2,3-difluoroanilino)-6-nitroquinazolin-7-yl]oxyethylcarbamic acid
CID 69309002
N-[7-(2-aminoethoxy)-6-nitroquinazolin-4-yl]-4-bromo-2,3-difluorobenzamide
CID 69100728
N-(4-chloro-2-fluorophenyl)-7-(2-methoxyethoxy)-6-nitroquinazolin-4-amine
CID 18753423
N-(3,4-dichloro-2-fluorophenyl)-7-fluoro-6-nitroquinazolin-4-amine;hydrochloride
CID 44542523
2-[4-(4-bromo-2-fluoroanilino)-6-nitroquinazolin-7-yl]oxyethylcarbamic acid
CID 69100575
N-[2-[4-(4-bromo-2,3-difluoroanilino)-6-nitroquinazolin-7-yl]oxyethyl]-4-(dimethylamino)butanamide
CID 69101264
2-[4-(4,5-dichloro-2-fluoroanilino)-6-nitroquinazolin-7-yl]oxyethylcarbamic acid
CID 69100660
7-(2-aminoethoxy)-4-N-(4-bromo-2-fluorophenyl)quinazoline-4,6-diamine
CID 69100345
2-[2-[4-(4,5-dichloro-2-fluoroanilino)-6-nitroquinazolin-7-yl]oxyethoxy]ethyl methanesulfonate
CID 86618842
[4-[2-[4-(4-bromo-2-fluoroanilino)-6-nitroquinazolin-7-yl]oxyethylamino]-4-oxobutan-2-yl]carbamic acid
CID 69109301

Frequently Asked Questions

What is the IUPAC name of 7-(2-aminoethoxy)-N-(4-bromo-3-chloro-2-fluorophenyl)-6-nitroquinazolin-4-amine?
The IUPAC name of 7-(2-aminoethoxy)-N-(4-bromo-3-chloro-2-fluorophenyl)-6-nitroquinazolin-4-amine (CID 69100203) is 7-(2-aminoethoxy)-N-(4-bromo-3-chloro-2-fluorophenyl)-6-nitroquinazolin-4-amine.
What is the SMILES notation for 7-(2-aminoethoxy)-N-(4-bromo-3-chloro-2-fluorophenyl)-6-nitroquinazolin-4-amine?
The canonical SMILES for 7-(2-aminoethoxy)-N-(4-bromo-3-chloro-2-fluorophenyl)-6-nitroquinazolin-4-amine is NCCOc1cc2ncnc(Nc3ccc(Br)c(Cl)c3F)c2cc1[N+](=O)[O-].
What is the InChIKey of 7-(2-aminoethoxy)-N-(4-bromo-3-chloro-2-fluorophenyl)-6-nitroquinazolin-4-amine?
The InChIKey is RALYTZQPDDIMHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12BrClFN5O3/c17-9-1-2-10(15(19)14(9)18)23-16-8-5-12(24(25)26)13(27-4-3-20)6-11(8)21-7-22-16/h1-2,5-7H,3-4,20H2,(H,21,22,23).
What are the key properties of 7-(2-aminoethoxy)-N-(4-bromo-3-chloro-2-fluorophenyl)-6-nitroquinazolin-4-amine?
7-(2-aminoethoxy)-N-(4-bromo-3-chloro-2-fluorophenyl)-6-nitroquinazolin-4-amine has a molecular weight of 456.66 g/mol, XLogP of 4.17, 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-3-chloro-2-fluorophenyl)-6-nitroquinazolin-4-amine is sourced from PubChem (CID 69100203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).