N-(4-bromo-2-fluorophenyl)-7-butoxy-6-methoxyquinazolin-4-amine;N,N-dimethylmethanamine

C22H28BrFN4O2 — CID 157222571

IUPACN-(4-bromo-2-fluorophenyl)-7-butoxy-6-methoxyquinazolin-4-amine;N,N-dimethylmethanamine
SMILESCCCCOc1cc2ncnc(Nc3ccc(Br)cc3F)c2cc1OC.CN(C)C
InChIInChI=1S/C19H19BrFN3O2.C3H9N/c1-3-4-7-26-18-10-16-13(9-17(18)25-2)19(23-11-22-16)24-15-6-5-12(20)8-14(15)21;1-4(2)3/h5-6,8-11H,3-4,7H2,1-2H3,(H,22,23,24);1-3H3
InChIKeyATDWXXGSQHGSJH-UHFFFAOYSA-N
MW479.39 g/mol
LogP5.64
Rot. Bonds7

About N-(4-bromo-2-fluorophenyl)-7-butoxy-6-methoxyquinazolin-4-amine;N,N-dimethylmethanamine

N-(4-bromo-2-fluorophenyl)-7-butoxy-6-methoxyquinazolin-4-amine;N,N-dimethylmethanamine (PubChem CID 157222571) has the molecular formula C22H28BrFN4O2 and a molecular weight of 479.39 g/mol. Its IUPAC name is N-(4-bromo-2-fluorophenyl)-7-butoxy-6-methoxyquinazolin-4-amine;N,N-dimethylmethanamine.

Molecular Properties

Compound NameN-(4-bromo-2-fluorophenyl)-7-butoxy-6-methoxyquinazolin-4-amine;N,N-dimethylmethanamine
PubChem CID157222571
Molecular FormulaC22H28BrFN4O2
Molecular Weight479.39 g/mol
Exact Mass478.14
IUPAC NameN-(4-bromo-2-fluorophenyl)-7-butoxy-6-methoxyquinazolin-4-amine;N,N-dimethylmethanamine
SMILESCCCCOc1cc2ncnc(Nc3ccc(Br)cc3F)c2cc1OC.CN(C)C
InChIInChI=1S/C19H19BrFN3O2.C3H9N/c1-3-4-7-26-18-10-16-13(9-17(18)25-2)19(23-11-22-16)24-15-6-5-12(20)8-14(15)21;1-4(2)3/h5-6,8-11H,3-4,7H2,1-2H3,(H,22,23,24);1-3H3
InChIKeyATDWXXGSQHGSJH-UHFFFAOYSA-N
XLogP5.64
TPSA59.51 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.39
LogP ≤ 55.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-(4-bromo-2-fluorophenyl)-7-(3-chloropropoxy)-6-methoxyquinazolin-4-amine
CID 10906322
5-[4-(4-bromo-2-fluoroanilino)-6-methoxyquinazolin-7-yl]oxypentanamide;ethane
CID 145016655
N-(2,4-difluorophenyl)-6-[3-(dimethylamino)propoxy]-7-methoxyquinazolin-4-amine
CID 19077494
N-(4-bromo-2-fluorophenyl)-6-methoxy-7-[2-(1,2,4-triazol-1-yl)ethoxy]quinazolin-4-amine;hydrochloride
CID 22625057
N-(4-chloro-2-fluorophenyl)-7-(3-chloropropoxy)-6-methoxyquinazolin-4-amine
CID 10982156
6-[3-(2,3,4a,5,7,7a-hexahydro-[1,4]dioxino[2,3-c]pyrrol-6-yl)propoxy]-N-(4-bromo-2-fluorophenyl)-7-methoxyquinazolin-4-amine
CID 71573031
6-[3-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)propoxy]-N-(4-bromo-2-fluorophenyl)-7-methoxyquinazolin-4-amine
CID 71573152
N-(4-bromo-2-fluorophenyl)-6-methoxy-7-[(6-methyl-2-pyridinyl)methoxy]quinazolin-4-amine
CID 118884409
N-(4-bromo-2-fluorophenyl)-6-methoxy-7-(piperidin-1-ylmethoxy)quinazolin-4-amine;hydrochloride
CID 66608879
4-N-(4-bromo-2-fluorophenyl)-7-(2-methoxyethoxy)quinazoline-4,6-diamine
CID 90746816
N-(2,4-dibromophenyl)-6,7-dimethoxyquinazolin-4-amine
CID 22172651
N-(4-bromo-2-fluorophenyl)-6-[3-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)propoxy]-7-methoxyquinazolin-4-amine
CID 86729523

Frequently Asked Questions

What is the IUPAC name of N-(4-bromo-2-fluorophenyl)-7-butoxy-6-methoxyquinazolin-4-amine;N,N-dimethylmethanamine?
The IUPAC name of N-(4-bromo-2-fluorophenyl)-7-butoxy-6-methoxyquinazolin-4-amine;N,N-dimethylmethanamine (CID 157222571) is N-(4-bromo-2-fluorophenyl)-7-butoxy-6-methoxyquinazolin-4-amine;N,N-dimethylmethanamine.
What is the SMILES notation for N-(4-bromo-2-fluorophenyl)-7-butoxy-6-methoxyquinazolin-4-amine;N,N-dimethylmethanamine?
The canonical SMILES for N-(4-bromo-2-fluorophenyl)-7-butoxy-6-methoxyquinazolin-4-amine;N,N-dimethylmethanamine is CCCCOc1cc2ncnc(Nc3ccc(Br)cc3F)c2cc1OC.CN(C)C.
What is the InChIKey of N-(4-bromo-2-fluorophenyl)-7-butoxy-6-methoxyquinazolin-4-amine;N,N-dimethylmethanamine?
The InChIKey is ATDWXXGSQHGSJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19BrFN3O2.C3H9N/c1-3-4-7-26-18-10-16-13(9-17(18)25-2)19(23-11-22-16)24-15-6-5-12(20)8-14(15)21;1-4(2)3/h5-6,8-11H,3-4,7H2,1-2H3,(H,22,23,24);1-3H3.
What are the key properties of N-(4-bromo-2-fluorophenyl)-7-butoxy-6-methoxyquinazolin-4-amine;N,N-dimethylmethanamine?
N-(4-bromo-2-fluorophenyl)-7-butoxy-6-methoxyquinazolin-4-amine;N,N-dimethylmethanamine has a molecular weight of 479.39 g/mol, XLogP of 5.64, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-bromo-2-fluorophenyl)-7-butoxy-6-methoxyquinazolin-4-amine;N,N-dimethylmethanamine is sourced from PubChem (CID 157222571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).