4-chloro-6,7-dimethoxyquinazoline;2-fluoro-4-nitroaniline;N-(2-fluoro-4-nitrophenyl)-6,7-dimethoxyquinazolin-4-amine;hydrochloride

C32H28Cl2F2N8O8 — CID 157088569

IUPAC4-chloro-6,7-dimethoxyquinazoline;2-fluoro-4-nitroaniline;N-(2-fluoro-4-nitrophenyl)-6,7-dimethoxyquinazolin-4-amine;hydrochloride
SMILESCOc1cc2ncnc(Cl)c2cc1OC.COc1cc2ncnc(Nc3ccc([N+](=O)[O-])cc3F)c2cc1OC.Cl.Nc1ccc([N+](=O)[O-])cc1F
InChIInChI=1S/C16H13FN4O4.C10H9ClN2O2.C6H5FN2O2.ClH/c1-24-14-6-10-13(7-15(14)25-2)18-8-19-16(10)20-12-4-3-9(21(22)23)5-11(12)17;1-14-8-3-6-7(4-9(8)15-2)12-5-13-10(6)11;7-5-3-4(9(10)11)1-2-6(5)8;/h3-8H,1-2H3,(H,18,19,20);3-5H,1-2H3;1-3H,8H2;1H
InChIKeyJIZIXIKPLYPYQA-UHFFFAOYSA-N
MW761.53 g/mol
LogP7.48
Rot. Bonds8

About 4-chloro-6,7-dimethoxyquinazoline;2-fluoro-4-nitroaniline;N-(2-fluoro-4-nitrophenyl)-6,7-dimethoxyquinazolin-4-amine;hydrochloride

4-chloro-6,7-dimethoxyquinazoline;2-fluoro-4-nitroaniline;N-(2-fluoro-4-nitrophenyl)-6,7-dimethoxyquinazolin-4-amine;hydrochloride (PubChem CID 157088569) has the molecular formula C32H28Cl2F2N8O8 and a molecular weight of 761.53 g/mol. Its IUPAC name is 4-chloro-6,7-dimethoxyquinazoline;2-fluoro-4-nitroaniline;N-(2-fluoro-4-nitrophenyl)-6,7-dimethoxyquinazolin-4-amine;hydrochloride.

Molecular Properties

Compound Name4-chloro-6,7-dimethoxyquinazoline;2-fluoro-4-nitroaniline;N-(2-fluoro-4-nitrophenyl)-6,7-dimethoxyquinazolin-4-amine;hydrochloride
PubChem CID157088569
Molecular FormulaC32H28Cl2F2N8O8
Molecular Weight761.53 g/mol
Exact Mass760.14
IUPAC Name4-chloro-6,7-dimethoxyquinazoline;2-fluoro-4-nitroaniline;N-(2-fluoro-4-nitrophenyl)-6,7-dimethoxyquinazolin-4-amine;hydrochloride
SMILESCOc1cc2ncnc(Cl)c2cc1OC.COc1cc2ncnc(Nc3ccc([N+](=O)[O-])cc3F)c2cc1OC.Cl.Nc1ccc([N+](=O)[O-])cc1F
InChIInChI=1S/C16H13FN4O4.C10H9ClN2O2.C6H5FN2O2.ClH/c1-24-14-6-10-13(7-15(14)25-2)18-8-19-16(10)20-12-4-3-9(21(22)23)5-11(12)17;1-14-8-3-6-7(4-9(8)15-2)12-5-13-10(6)11;7-5-3-4(9(10)11)1-2-6(5)8;/h3-8H,1-2H3,(H,18,19,20);3-5H,1-2H3;1-3H,8H2;1H
InChIKeyJIZIXIKPLYPYQA-UHFFFAOYSA-N
XLogP7.48
TPSA212.81 Ų
H-Bond Donors2
H-Bond Acceptors14
Rotatable Bonds8
Heavy Atoms52
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500761.53
LogP ≤ 57.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', '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

6,7-dimethoxy-N-(2-methoxy-5-nitrophenyl)quinazolin-4-amine
CID 16876526
N-(4-chloro-2-fluorophenyl)-7-(2-methoxyethoxy)-6-nitroquinazolin-4-amine
CID 18753423
N-(4-chloro-2-fluorophenyl)-7-(3-chloropropoxy)-6-methoxyquinazolin-4-amine
CID 10982156
N-(4-bromo-2-fluorophenyl)-6-nitroquinazolin-4-amine
CID 135066898
N-(4-chloro-2-fluorophenyl)-6-methoxy-7-phenylmethoxyquinazolin-4-amine;hydrochloride
CID 22478265
N-(4-fluoro-3-nitrophenyl)-6,7-dimethoxyquinazolin-4-amine
CID 10337538
6-bromo-N-(4-chloro-2-fluorophenyl)-7-methoxyquinazolin-4-amine
CID 146246329
N-(4-chloro-2-fluorophenyl)-6-methoxy-7-(pyridin-4-ylmethoxy)quinazolin-4-amine;hydrochloride
CID 22624902
4-N-(3,4-dichloro-2-fluorophenyl)-7-methoxyquinazoline-4,6-diamine;hydrochloride
CID 174765218
N-(4-bromo-2-fluorophenyl)-7-butoxy-6-methoxyquinazolin-4-amine;N,N-dimethylmethanamine
CID 157222571
N-(4-chloro-2-fluorophenyl)-7-(2-ethylsulfonylethoxy)-6-methoxyquinazolin-4-amine
CID 18753444
N-(3-chloro-2,4-difluorophenyl)-6-nitroquinazolin-4-amine
CID 66608541

Frequently Asked Questions

What is the IUPAC name of 4-chloro-6,7-dimethoxyquinazoline;2-fluoro-4-nitroaniline;N-(2-fluoro-4-nitrophenyl)-6,7-dimethoxyquinazolin-4-amine;hydrochloride?
The IUPAC name of 4-chloro-6,7-dimethoxyquinazoline;2-fluoro-4-nitroaniline;N-(2-fluoro-4-nitrophenyl)-6,7-dimethoxyquinazolin-4-amine;hydrochloride (CID 157088569) is 4-chloro-6,7-dimethoxyquinazoline;2-fluoro-4-nitroaniline;N-(2-fluoro-4-nitrophenyl)-6,7-dimethoxyquinazolin-4-amine;hydrochloride.
What is the SMILES notation for 4-chloro-6,7-dimethoxyquinazoline;2-fluoro-4-nitroaniline;N-(2-fluoro-4-nitrophenyl)-6,7-dimethoxyquinazolin-4-amine;hydrochloride?
The canonical SMILES for 4-chloro-6,7-dimethoxyquinazoline;2-fluoro-4-nitroaniline;N-(2-fluoro-4-nitrophenyl)-6,7-dimethoxyquinazolin-4-amine;hydrochloride is COc1cc2ncnc(Cl)c2cc1OC.COc1cc2ncnc(Nc3ccc([N+](=O)[O-])cc3F)c2cc1OC.Cl.Nc1ccc([N+](=O)[O-])cc1F.
What is the InChIKey of 4-chloro-6,7-dimethoxyquinazoline;2-fluoro-4-nitroaniline;N-(2-fluoro-4-nitrophenyl)-6,7-dimethoxyquinazolin-4-amine;hydrochloride?
The InChIKey is JIZIXIKPLYPYQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13FN4O4.C10H9ClN2O2.C6H5FN2O2.ClH/c1-24-14-6-10-13(7-15(14)25-2)18-8-19-16(10)20-12-4-3-9(21(22)23)5-11(12)17;1-14-8-3-6-7(4-9(8)15-2)12-5-13-10(6)11;7-5-3-4(9(10)11)1-2-6(5)8;/h3-8H,1-2H3,(H,18,19,20);3-5H,1-2H3;1-3H,8H2;1H.
What are the key properties of 4-chloro-6,7-dimethoxyquinazoline;2-fluoro-4-nitroaniline;N-(2-fluoro-4-nitrophenyl)-6,7-dimethoxyquinazolin-4-amine;hydrochloride?
4-chloro-6,7-dimethoxyquinazoline;2-fluoro-4-nitroaniline;N-(2-fluoro-4-nitrophenyl)-6,7-dimethoxyquinazolin-4-amine;hydrochloride has a molecular weight of 761.53 g/mol, XLogP of 7.48, 8 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-6,7-dimethoxyquinazoline;2-fluoro-4-nitroaniline;N-(2-fluoro-4-nitrophenyl)-6,7-dimethoxyquinazolin-4-amine;hydrochloride is sourced from PubChem (CID 157088569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).