N-(4-chloro-2-fluorophenyl)-7-(3-chloropropoxy)-6-methoxyquinazolin-4-amine

C18H16Cl2FN3O2 — CID 10982156

IUPACN-(4-chloro-2-fluorophenyl)-7-(3-chloropropoxy)-6-methoxyquinazolin-4-amine
SMILESCOc1cc2c(Nc3ccc(Cl)cc3F)ncnc2cc1OCCCCl
InChIInChI=1S/C18H16Cl2FN3O2/c1-25-16-8-12-15(9-17(16)26-6-2-5-19)22-10-23-18(12)24-14-4-3-11(20)7-13(14)21/h3-4,7-10H,2,5-6H2,1H3,(H,22,23,24)
InChIKeyRNMLLLSSOQJENX-UHFFFAOYSA-N
MW396.25 g/mol
LogP5.18
Rot. Bonds7

About N-(4-chloro-2-fluorophenyl)-7-(3-chloropropoxy)-6-methoxyquinazolin-4-amine

N-(4-chloro-2-fluorophenyl)-7-(3-chloropropoxy)-6-methoxyquinazolin-4-amine (PubChem CID 10982156) has the molecular formula C18H16Cl2FN3O2 and a molecular weight of 396.25 g/mol. Its IUPAC name is N-(4-chloro-2-fluorophenyl)-7-(3-chloropropoxy)-6-methoxyquinazolin-4-amine.

Molecular Properties

Compound NameN-(4-chloro-2-fluorophenyl)-7-(3-chloropropoxy)-6-methoxyquinazolin-4-amine
PubChem CID10982156
Molecular FormulaC18H16Cl2FN3O2
Molecular Weight396.25 g/mol
Exact Mass395.06
IUPAC NameN-(4-chloro-2-fluorophenyl)-7-(3-chloropropoxy)-6-methoxyquinazolin-4-amine
SMILESCOc1cc2c(Nc3ccc(Cl)cc3F)ncnc2cc1OCCCCl
InChIInChI=1S/C18H16Cl2FN3O2/c1-25-16-8-12-15(9-17(16)26-6-2-5-19)22-10-23-18(12)24-14-4-3-11(20)7-13(14)21/h3-4,7-10H,2,5-6H2,1H3,(H,22,23,24)
InChIKeyRNMLLLSSOQJENX-UHFFFAOYSA-N
XLogP5.18
TPSA56.27 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.25
LogP ≤ 55.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

N-(4-bromo-2-fluorophenyl)-7-(3-chloropropoxy)-6-methoxyquinazolin-4-amine
CID 10906322
N-(4-chloro-2-fluorophenyl)-7-(2-ethylsulfonylethoxy)-6-methoxyquinazolin-4-amine
CID 18753444
ethyl 4-[4-(4-chloro-2-fluoroanilino)-6-methoxyquinazolin-7-yl]oxybutanoate
CID 22478301
N-(4-chloro-2-fluorophenyl)-6-methoxy-7-phenylmethoxyquinazolin-4-amine;hydrochloride
CID 22478265
N-(4-chloro-2-fluorophenyl)-6-methoxy-7-[2-[methyl(pyridin-4-yl)amino]ethoxy]quinazolin-4-amine
CID 5329026
N-(4-chloro-2-fluorophenyl)-6-methoxy-7-(pyridin-4-ylmethoxy)quinazolin-4-amine;hydrochloride
CID 22624902
N-(4-chloro-2-fluorophenyl)-7-[2-[(2,6-dimethyl-4-pyridinyl)-methylamino]ethoxy]-6-methoxyquinazolin-4-amine
CID 22624991
N-(4-chloro-2-fluorophenyl)-7-[2-(2,5-dimethylimidazol-1-yl)ethoxy]-6-methoxyquinazolin-4-amine;hydrochloride
CID 22625051
6-bromo-N-(4-chloro-2-fluorophenyl)-7-methoxyquinazolin-4-amine
CID 146246329
N-(4-chloro-2-fluorophenyl)-6-methoxy-7-[2-[methyl-(6-methylpyrimidin-4-yl)amino]ethoxy]quinazolin-4-amine;hydrochloride
CID 22624940
N-(4-chloro-2-fluorophenyl)-6-methoxy-7-[(2-methyl-4-pyridinyl)methoxy]quinazolin-4-amine
CID 22625056
N-(4-chloro-2-fluorophenyl)-6-methoxy-7-[3-[(5-methyl-1H-imidazol-2-yl)sulfanyl]propoxy]quinazolin-4-amine
CID 67671562

Frequently Asked Questions

What is the IUPAC name of N-(4-chloro-2-fluorophenyl)-7-(3-chloropropoxy)-6-methoxyquinazolin-4-amine?
The IUPAC name of N-(4-chloro-2-fluorophenyl)-7-(3-chloropropoxy)-6-methoxyquinazolin-4-amine (CID 10982156) is N-(4-chloro-2-fluorophenyl)-7-(3-chloropropoxy)-6-methoxyquinazolin-4-amine.
What is the SMILES notation for N-(4-chloro-2-fluorophenyl)-7-(3-chloropropoxy)-6-methoxyquinazolin-4-amine?
The canonical SMILES for N-(4-chloro-2-fluorophenyl)-7-(3-chloropropoxy)-6-methoxyquinazolin-4-amine is COc1cc2c(Nc3ccc(Cl)cc3F)ncnc2cc1OCCCCl.
What is the InChIKey of N-(4-chloro-2-fluorophenyl)-7-(3-chloropropoxy)-6-methoxyquinazolin-4-amine?
The InChIKey is RNMLLLSSOQJENX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16Cl2FN3O2/c1-25-16-8-12-15(9-17(16)26-6-2-5-19)22-10-23-18(12)24-14-4-3-11(20)7-13(14)21/h3-4,7-10H,2,5-6H2,1H3,(H,22,23,24).
What are the key properties of N-(4-chloro-2-fluorophenyl)-7-(3-chloropropoxy)-6-methoxyquinazolin-4-amine?
N-(4-chloro-2-fluorophenyl)-7-(3-chloropropoxy)-6-methoxyquinazolin-4-amine has a molecular weight of 396.25 g/mol, XLogP of 5.18, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-chloro-2-fluorophenyl)-7-(3-chloropropoxy)-6-methoxyquinazolin-4-amine is sourced from PubChem (CID 10982156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).