N-(5-bromo-2-methoxyphenyl)-7-methoxy-6-nitroquinazolin-4-amine

C16H13BrN4O4 — CID 166086413

IUPACN-(5-bromo-2-methoxyphenyl)-7-methoxy-6-nitroquinazolin-4-amine
SMILESCOc1ccc(Br)cc1Nc1ncnc2cc(OC)c([N+](=O)[O-])cc12
InChIInChI=1S/C16H13BrN4O4/c1-24-14-4-3-9(17)5-12(14)20-16-10-6-13(21(22)23)15(25-2)7-11(10)18-8-19-16/h3-8H,1-2H3,(H,18,19,20)
InChIKeyAZVAJIRALPAIJJ-UHFFFAOYSA-N
MW405.21 g/mol
LogP4.06
Rot. Bonds5

About N-(5-bromo-2-methoxyphenyl)-7-methoxy-6-nitroquinazolin-4-amine

N-(5-bromo-2-methoxyphenyl)-7-methoxy-6-nitroquinazolin-4-amine (PubChem CID 166086413) has the molecular formula C16H13BrN4O4 and a molecular weight of 405.21 g/mol. Its IUPAC name is N-(5-bromo-2-methoxyphenyl)-7-methoxy-6-nitroquinazolin-4-amine.

Molecular Properties

Compound NameN-(5-bromo-2-methoxyphenyl)-7-methoxy-6-nitroquinazolin-4-amine
PubChem CID166086413
Molecular FormulaC16H13BrN4O4
Molecular Weight405.21 g/mol
Exact Mass404.01
IUPAC NameN-(5-bromo-2-methoxyphenyl)-7-methoxy-6-nitroquinazolin-4-amine
SMILESCOc1ccc(Br)cc1Nc1ncnc2cc(OC)c([N+](=O)[O-])cc12
InChIInChI=1S/C16H13BrN4O4/c1-24-14-4-3-9(17)5-12(14)20-16-10-6-13(21(22)23)15(25-2)7-11(10)18-8-19-16/h3-8H,1-2H3,(H,18,19,20)
InChIKeyAZVAJIRALPAIJJ-UHFFFAOYSA-N
XLogP4.06
TPSA99.41 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.21
LogP ≤ 54.06
H-Bond Donors ≤ 51
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

6,7-dimethoxy-N-(2-methoxy-5-nitrophenyl)quinazolin-4-amine
CID 16876526
7-(2-aminoethoxy)-N-(4-bromo-2-fluorophenyl)-6-nitroquinazolin-4-amine
CID 87694366
N-(2,4-dibromophenyl)-6,7-dimethoxyquinazolin-4-amine
CID 22172651
2-[4-(4-bromo-2-fluoroanilino)-6-nitroquinazolin-7-yl]oxyethylcarbamic acid
CID 69100575
N-(4-fluoro-3-nitrophenyl)-6,7-dimethoxyquinazolin-4-amine
CID 10337538
N-[(2S)-1-[4-(4-bromo-2-fluoroanilino)-6-nitroquinazolin-7-yl]oxypropan-2-yl]acetamide
CID 69101001
3-[4-(3-bromoanilino)-6-nitroquinazolin-7-yl]oxypropan-1-ol
CID 22269958
N-(4-chloro-2-fluorophenyl)-7-(2-methoxyethoxy)-6-nitroquinazolin-4-amine
CID 18753423
N-(4,6-dimorpholin-4-ylpyrimidin-2-yl)-7-methoxy-6-nitroquinazolin-4-amine
CID 164897053
7-chloro-N-(3-ethynylphenyl)-6-nitroquinazolin-4-amine;N-(3-ethynylphenyl)-7-methoxy-6-nitroquinazolin-4-amine;hydrochloride
CID 158470412
(7-methoxy-6-nitroquinazolin-4-yl)methanamine
CID 66609386
tert-butyl N-[2-[4-(4-chloro-2,5-dimethoxyanilino)-6-nitroquinazolin-7-yl]oxyethyl]carbamate
CID 91019797

Frequently Asked Questions

What is the IUPAC name of N-(5-bromo-2-methoxyphenyl)-7-methoxy-6-nitroquinazolin-4-amine?
The IUPAC name of N-(5-bromo-2-methoxyphenyl)-7-methoxy-6-nitroquinazolin-4-amine (CID 166086413) is N-(5-bromo-2-methoxyphenyl)-7-methoxy-6-nitroquinazolin-4-amine.
What is the SMILES notation for N-(5-bromo-2-methoxyphenyl)-7-methoxy-6-nitroquinazolin-4-amine?
The canonical SMILES for N-(5-bromo-2-methoxyphenyl)-7-methoxy-6-nitroquinazolin-4-amine is COc1ccc(Br)cc1Nc1ncnc2cc(OC)c([N+](=O)[O-])cc12.
What is the InChIKey of N-(5-bromo-2-methoxyphenyl)-7-methoxy-6-nitroquinazolin-4-amine?
The InChIKey is AZVAJIRALPAIJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13BrN4O4/c1-24-14-4-3-9(17)5-12(14)20-16-10-6-13(21(22)23)15(25-2)7-11(10)18-8-19-16/h3-8H,1-2H3,(H,18,19,20).
What are the key properties of N-(5-bromo-2-methoxyphenyl)-7-methoxy-6-nitroquinazolin-4-amine?
N-(5-bromo-2-methoxyphenyl)-7-methoxy-6-nitroquinazolin-4-amine has a molecular weight of 405.21 g/mol, XLogP of 4.06, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-bromo-2-methoxyphenyl)-7-methoxy-6-nitroquinazolin-4-amine is sourced from PubChem (CID 166086413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).