N-(2-bromo-5-nitrophenyl)-2-chloro-6,7-dimethoxyquinazolin-4-amine

C16H12BrClN4O4 — CID 22693181

IUPACN-(2-bromo-5-nitrophenyl)-2-chloro-6,7-dimethoxyquinazolin-4-amine
SMILESCOc1cc2nc(Cl)nc(Nc3cc([N+](=O)[O-])ccc3Br)c2cc1OC
InChIInChI=1S/C16H12BrClN4O4/c1-25-13-6-9-11(7-14(13)26-2)20-16(18)21-15(9)19-12-5-8(22(23)24)3-4-10(12)17/h3-7H,1-2H3,(H,19,20,21)
InChIKeyOGEOVWIMIWJJIE-UHFFFAOYSA-N
MW439.65 g/mol
LogP4.71
Rot. Bonds5

About N-(2-bromo-5-nitrophenyl)-2-chloro-6,7-dimethoxyquinazolin-4-amine

N-(2-bromo-5-nitrophenyl)-2-chloro-6,7-dimethoxyquinazolin-4-amine (PubChem CID 22693181) has the molecular formula C16H12BrClN4O4 and a molecular weight of 439.65 g/mol. Its IUPAC name is N-(2-bromo-5-nitrophenyl)-2-chloro-6,7-dimethoxyquinazolin-4-amine.

Molecular Properties

Compound NameN-(2-bromo-5-nitrophenyl)-2-chloro-6,7-dimethoxyquinazolin-4-amine
PubChem CID22693181
Molecular FormulaC16H12BrClN4O4
Molecular Weight439.65 g/mol
Exact Mass437.97
IUPAC NameN-(2-bromo-5-nitrophenyl)-2-chloro-6,7-dimethoxyquinazolin-4-amine
SMILESCOc1cc2nc(Cl)nc(Nc3cc([N+](=O)[O-])ccc3Br)c2cc1OC
InChIInChI=1S/C16H12BrClN4O4/c1-25-13-6-9-11(7-14(13)26-2)20-16(18)21-15(9)19-12-5-8(22(23)24)3-4-10(12)17/h3-7H,1-2H3,(H,19,20,21)
InChIKeyOGEOVWIMIWJJIE-UHFFFAOYSA-N
XLogP4.71
TPSA99.41 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.65
LogP ≤ 54.71
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

N-(2-bromo-5-nitrophenyl)-2-chloroquinazolin-4-amine
CID 22693180
6,7-dimethoxy-N-(2-methoxy-5-nitrophenyl)quinazolin-4-amine
CID 16876526
3-[(2-chloro-6,7-dimethoxyquinazolin-4-yl)amino]-4-hydroxybenzenesulfonic acid
CID 22693033
2-[(2-chloro-6,7-dimethoxyquinazolin-4-yl)amino]-4-methylphenol
CID 22692956
2-chloro-N-(4-fluorophenyl)-6,7-dimethoxyquinazolin-4-amine
CID 22692700
2-chloro-6,7-dimethoxy-N-pyridin-2-ylquinazolin-4-amine
CID 22692875
4-[(2-chloro-6,7-dimethoxyquinazolin-4-yl)amino]benzonitrile
CID 169095838
N-(2-bromo-5-nitrophenyl)-2,3-dihydroazet-4-amine
CID 69096710
4-N-(2-chloro-6,7-dimethoxyquinazolin-4-yl)-1-N-phenylbenzene-1,4-diamine
CID 22693012
N-(4-tert-butylphenyl)-2-chloro-6,7-dimethoxyquinazolin-4-amine
CID 22693257
6,7-dimethoxy-2-N-(4-nitrophenyl)quinazoline-2,4-diamine
CID 57328727
N-(2-methoxy-5-nitrophenyl)-2-phenylquinazolin-4-amine;hydrochloride
CID 2792400

Frequently Asked Questions

What is the IUPAC name of N-(2-bromo-5-nitrophenyl)-2-chloro-6,7-dimethoxyquinazolin-4-amine?
The IUPAC name of N-(2-bromo-5-nitrophenyl)-2-chloro-6,7-dimethoxyquinazolin-4-amine (CID 22693181) is N-(2-bromo-5-nitrophenyl)-2-chloro-6,7-dimethoxyquinazolin-4-amine.
What is the SMILES notation for N-(2-bromo-5-nitrophenyl)-2-chloro-6,7-dimethoxyquinazolin-4-amine?
The canonical SMILES for N-(2-bromo-5-nitrophenyl)-2-chloro-6,7-dimethoxyquinazolin-4-amine is COc1cc2nc(Cl)nc(Nc3cc([N+](=O)[O-])ccc3Br)c2cc1OC.
What is the InChIKey of N-(2-bromo-5-nitrophenyl)-2-chloro-6,7-dimethoxyquinazolin-4-amine?
The InChIKey is OGEOVWIMIWJJIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12BrClN4O4/c1-25-13-6-9-11(7-14(13)26-2)20-16(18)21-15(9)19-12-5-8(22(23)24)3-4-10(12)17/h3-7H,1-2H3,(H,19,20,21).
What are the key properties of N-(2-bromo-5-nitrophenyl)-2-chloro-6,7-dimethoxyquinazolin-4-amine?
N-(2-bromo-5-nitrophenyl)-2-chloro-6,7-dimethoxyquinazolin-4-amine has a molecular weight of 439.65 g/mol, XLogP of 4.71, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-bromo-5-nitrophenyl)-2-chloro-6,7-dimethoxyquinazolin-4-amine is sourced from PubChem (CID 22693181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).