N-[2-bromo-5-[(Z)-N-[(4-fluorophenyl)methoxy]-C-methylcarbonimidoyl]phenyl]quinazolin-4-amine

C23H18BrFN4O — CID 10389739

IUPACN-[2-bromo-5-[(Z)-N-[(4-fluorophenyl)methoxy]-C-methylcarbonimidoyl]phenyl]quinazolin-4-amine
SMILESC/C(=N/OCc1ccc(F)cc1)c1ccc(Br)c(Nc2ncnc3ccccc23)c1
InChIInChI=1S/C23H18BrFN4O/c1-15(29-30-13-16-6-9-18(25)10-7-16)17-8-11-20(24)22(12-17)28-23-19-4-2-3-5-21(19)26-14-27-23/h2-12,14H,13H2,1H3,(H,26,27,28)/b29-15-
InChIKeyNJFNHBJFUUSWPC-FDVSRXAVSA-N
MW465.33 g/mol
LogP6.22
Rot. Bonds6

About N-[2-bromo-5-[(Z)-N-[(4-fluorophenyl)methoxy]-C-methylcarbonimidoyl]phenyl]quinazolin-4-amine

N-[2-bromo-5-[(Z)-N-[(4-fluorophenyl)methoxy]-C-methylcarbonimidoyl]phenyl]quinazolin-4-amine (PubChem CID 10389739) has the molecular formula C23H18BrFN4O and a molecular weight of 465.33 g/mol. Its IUPAC name is N-[2-bromo-5-[(Z)-N-[(4-fluorophenyl)methoxy]-C-methylcarbonimidoyl]phenyl]quinazolin-4-amine.

Molecular Properties

Compound NameN-[2-bromo-5-[(Z)-N-[(4-fluorophenyl)methoxy]-C-methylcarbonimidoyl]phenyl]quinazolin-4-amine
PubChem CID10389739
Molecular FormulaC23H18BrFN4O
Molecular Weight465.33 g/mol
Exact Mass464.06
IUPAC NameN-[2-bromo-5-[(Z)-N-[(4-fluorophenyl)methoxy]-C-methylcarbonimidoyl]phenyl]quinazolin-4-amine
SMILESC/C(=N/OCc1ccc(F)cc1)c1ccc(Br)c(Nc2ncnc3ccccc23)c1
InChIInChI=1S/C23H18BrFN4O/c1-15(29-30-13-16-6-9-18(25)10-7-16)17-8-11-20(24)22(12-17)28-23-19-4-2-3-5-21(19)26-14-27-23/h2-12,14H,13H2,1H3,(H,26,27,28)/b29-15-
InChIKeyNJFNHBJFUUSWPC-FDVSRXAVSA-N
XLogP6.22
TPSA59.40 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.33
LogP ≤ 56.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-(3-fluorophenyl)-N-phenylmethoxyquinazolin-4-amine
CID 54427672
N-[3-[N-[(4-fluorophenyl)methoxy]-C-methylcarbonimidoyl]phenyl]quinazolin-4-amine
CID 73081577
N-[4-[N-[(4-fluorophenyl)methoxy]-C-methylcarbonimidoyl]phenyl]quinazolin-4-amine
CID 85109467
N-[2-bromo-5-[N-[(4-fluorophenyl)methoxy]-C-methylcarbonimidoyl]phenyl]quinazolin-4-amine
CID 85129415
4-N-[2-(3-bromophenyl)-2-[2-[2-(2-fluoroethoxy)ethoxy]ethoxy]ethoxy]quinazoline-4,6-diamine
CID 87780826
N-[3-[2-[(4-fluorophenyl)methoxyimino]ethyl]phenyl]quinazolin-4-amine
CID 88030929
N-[2-bromo-5-[1-[(4-fluorophenyl)methoxyamino]ethenyl]phenyl]quinazolin-4-amine
CID 90972995
N-[3-[1-[(4-fluorophenyl)methoxyamino]ethenyl]phenyl]quinazolin-4-amine
CID 91266938
N-[4-[1-[(4-fluorophenyl)methoxyamino]ethenyl]phenyl]quinazolin-4-amine
CID 91302700
N-[4-[(E)-N-[(4-fluorophenyl)methoxy]-C-methylcarbonimidoyl]phenyl]quinazolin-4-amine
CID 142929570
N-[2-bromo-5-[(E)-N-[(4-fluorophenyl)methoxy]-C-methylcarbonimidoyl]phenyl]quinazolin-4-amine
CID 142929578
N-[3-[(E)-N-[(4-fluorophenyl)methoxy]-C-methylcarbonimidoyl]phenyl]quinazolin-4-amine
CID 142929583

Frequently Asked Questions

What is the IUPAC name of N-[2-bromo-5-[(Z)-N-[(4-fluorophenyl)methoxy]-C-methylcarbonimidoyl]phenyl]quinazolin-4-amine?
The IUPAC name of N-[2-bromo-5-[(Z)-N-[(4-fluorophenyl)methoxy]-C-methylcarbonimidoyl]phenyl]quinazolin-4-amine (CID 10389739) is N-[2-bromo-5-[(Z)-N-[(4-fluorophenyl)methoxy]-C-methylcarbonimidoyl]phenyl]quinazolin-4-amine.
What is the SMILES notation for N-[2-bromo-5-[(Z)-N-[(4-fluorophenyl)methoxy]-C-methylcarbonimidoyl]phenyl]quinazolin-4-amine?
The canonical SMILES for N-[2-bromo-5-[(Z)-N-[(4-fluorophenyl)methoxy]-C-methylcarbonimidoyl]phenyl]quinazolin-4-amine is C/C(=N/OCc1ccc(F)cc1)c1ccc(Br)c(Nc2ncnc3ccccc23)c1.
What is the InChIKey of N-[2-bromo-5-[(Z)-N-[(4-fluorophenyl)methoxy]-C-methylcarbonimidoyl]phenyl]quinazolin-4-amine?
The InChIKey is NJFNHBJFUUSWPC-FDVSRXAVSA-N. The full InChI is InChI=1S/C23H18BrFN4O/c1-15(29-30-13-16-6-9-18(25)10-7-16)17-8-11-20(24)22(12-17)28-23-19-4-2-3-5-21(19)26-14-27-23/h2-12,14H,13H2,1H3,(H,26,27,28)/b29-15-.
What are the key properties of N-[2-bromo-5-[(Z)-N-[(4-fluorophenyl)methoxy]-C-methylcarbonimidoyl]phenyl]quinazolin-4-amine?
N-[2-bromo-5-[(Z)-N-[(4-fluorophenyl)methoxy]-C-methylcarbonimidoyl]phenyl]quinazolin-4-amine has a molecular weight of 465.33 g/mol, XLogP of 6.22, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-bromo-5-[(Z)-N-[(4-fluorophenyl)methoxy]-C-methylcarbonimidoyl]phenyl]quinazolin-4-amine is sourced from PubChem (CID 10389739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).