N-[3-chloro-4-[(2-fluorophenyl)methoxy]phenyl]-6-iodoquinazolin-4-amine

C21H14ClFIN3O — CID 44532707

IUPACN-[3-chloro-4-[(2-fluorophenyl)methoxy]phenyl]-6-iodoquinazolin-4-amine
SMILESFc1ccccc1COc1ccc(Nc2ncnc3ccc(I)cc23)cc1Cl
InChIInChI=1S/C21H14ClFIN3O/c22-17-10-15(6-8-20(17)28-11-13-3-1-2-4-18(13)23)27-21-16-9-14(24)5-7-19(16)25-12-26-21/h1-10,12H,11H2,(H,25,26,27)
InChIKeySLYTXMGZEJAOPZ-UHFFFAOYSA-N
MW505.72 g/mol
LogP6.35
Rot. Bonds5

About N-[3-chloro-4-[(2-fluorophenyl)methoxy]phenyl]-6-iodoquinazolin-4-amine

N-[3-chloro-4-[(2-fluorophenyl)methoxy]phenyl]-6-iodoquinazolin-4-amine (PubChem CID 44532707) has the molecular formula C21H14ClFIN3O and a molecular weight of 505.72 g/mol. Its IUPAC name is N-[3-chloro-4-[(2-fluorophenyl)methoxy]phenyl]-6-iodoquinazolin-4-amine.

Molecular Properties

Compound NameN-[3-chloro-4-[(2-fluorophenyl)methoxy]phenyl]-6-iodoquinazolin-4-amine
PubChem CID44532707
Molecular FormulaC21H14ClFIN3O
Molecular Weight505.72 g/mol
Exact Mass504.99
IUPAC NameN-[3-chloro-4-[(2-fluorophenyl)methoxy]phenyl]-6-iodoquinazolin-4-amine
SMILESFc1ccccc1COc1ccc(Nc2ncnc3ccc(I)cc23)cc1Cl
InChIInChI=1S/C21H14ClFIN3O/c22-17-10-15(6-8-20(17)28-11-13-3-1-2-4-18(13)23)27-21-16-9-14(24)5-7-19(16)25-12-26-21/h1-10,12H,11H2,(H,25,26,27)
InChIKeySLYTXMGZEJAOPZ-UHFFFAOYSA-N
XLogP6.35
TPSA47.04 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.72
LogP ≤ 56.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

Allitinib
CID 24739943
Epertinib
CID 46701811
6-methoxy-N-(4-phenylmethoxyphenyl)quinazolin-4-amine
CID 5329484
N-(4-Phenoxyphenyl)-4-quinazolinamine
CID 712152
N-(4-chloro-2-fluorophenyl)-7-(2-methoxyethoxy)quinazolin-4-amine
CID 5329015
4-{[4-(Benzyloxy)phenyl]amino}quinazolin-6-ol
CID 5329481
N-{3-chloro-4-[(3-fluorophenyl)methoxy]phenyl}-6-{4-[(2-methanesulfonylethyl)amino]butoxy}quinazolin-4-amine
CID 5329492
N-(3-((4-((3-Chloro-4-((3-fluorobenzyl)oxy)phenyl)amino)pyrimidin-5-yl)ethynyl)phenyl)acetamide
CID 11656050
N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]quinazolin-4-amine
CID 23727980
5-[(2-Chlorophenoxy)methyl]quinazoline-2,4-diamine
CID 11666585
N-[4-(benzyloxy)phenyl]-6-(prop-2-en-1-yloxy)quinazolin-4-amine
CID 5329485
N-(3-chloro-4-fluorophenyl)-6-{4-[(2-methanesulfonylethyl)amino]butoxy}quinazolin-4-amine
CID 5329490

Frequently Asked Questions

What is the IUPAC name of N-[3-chloro-4-[(2-fluorophenyl)methoxy]phenyl]-6-iodoquinazolin-4-amine?
The IUPAC name of N-[3-chloro-4-[(2-fluorophenyl)methoxy]phenyl]-6-iodoquinazolin-4-amine (CID 44532707) is N-[3-chloro-4-[(2-fluorophenyl)methoxy]phenyl]-6-iodoquinazolin-4-amine.
What is the SMILES notation for N-[3-chloro-4-[(2-fluorophenyl)methoxy]phenyl]-6-iodoquinazolin-4-amine?
The canonical SMILES for N-[3-chloro-4-[(2-fluorophenyl)methoxy]phenyl]-6-iodoquinazolin-4-amine is Fc1ccccc1COc1ccc(Nc2ncnc3ccc(I)cc23)cc1Cl.
What is the InChIKey of N-[3-chloro-4-[(2-fluorophenyl)methoxy]phenyl]-6-iodoquinazolin-4-amine?
The InChIKey is SLYTXMGZEJAOPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14ClFIN3O/c22-17-10-15(6-8-20(17)28-11-13-3-1-2-4-18(13)23)27-21-16-9-14(24)5-7-19(16)25-12-26-21/h1-10,12H,11H2,(H,25,26,27).
What are the key properties of N-[3-chloro-4-[(2-fluorophenyl)methoxy]phenyl]-6-iodoquinazolin-4-amine?
N-[3-chloro-4-[(2-fluorophenyl)methoxy]phenyl]-6-iodoquinazolin-4-amine has a molecular weight of 505.72 g/mol, XLogP of 6.35, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-chloro-4-[(2-fluorophenyl)methoxy]phenyl]-6-iodoquinazolin-4-amine is sourced from PubChem (CID 44532707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).