N-[2-bromo-4-[(2,6-dichlorophenyl)methoxymethoxy]phenyl]quinazolin-2-amine;hydrochloride

C22H17BrCl3N3O2 — CID 139768584

IUPACN-[2-bromo-4-[(2,6-dichlorophenyl)methoxymethoxy]phenyl]quinazolin-2-amine;hydrochloride
SMILESCl.Clc1cccc(Cl)c1COCOc1ccc(Nc2ncc3ccccc3n2)c(Br)c1
InChIInChI=1S/C22H16BrCl2N3O2.ClH/c23-17-10-15(30-13-29-12-16-18(24)5-3-6-19(16)25)8-9-21(17)28-22-26-11-14-4-1-2-7-20(14)27-22;/h1-11H,12-13H2,(H,26,27,28);1H
InChIKeySKIWSDRNAIFNJI-UHFFFAOYSA-N
MW541.66 g/mol
LogP7.42
Rot. Bonds7

About N-[2-bromo-4-[(2,6-dichlorophenyl)methoxymethoxy]phenyl]quinazolin-2-amine;hydrochloride

N-[2-bromo-4-[(2,6-dichlorophenyl)methoxymethoxy]phenyl]quinazolin-2-amine;hydrochloride (PubChem CID 139768584) has the molecular formula C22H17BrCl3N3O2 and a molecular weight of 541.66 g/mol. Its IUPAC name is N-[2-bromo-4-[(2,6-dichlorophenyl)methoxymethoxy]phenyl]quinazolin-2-amine;hydrochloride.

Molecular Properties

Compound NameN-[2-bromo-4-[(2,6-dichlorophenyl)methoxymethoxy]phenyl]quinazolin-2-amine;hydrochloride
PubChem CID139768584
Molecular FormulaC22H17BrCl3N3O2
Molecular Weight541.66 g/mol
Exact Mass538.96
IUPAC NameN-[2-bromo-4-[(2,6-dichlorophenyl)methoxymethoxy]phenyl]quinazolin-2-amine;hydrochloride
SMILESCl.Clc1cccc(Cl)c1COCOc1ccc(Nc2ncc3ccccc3n2)c(Br)c1
InChIInChI=1S/C22H16BrCl2N3O2.ClH/c23-17-10-15(30-13-29-12-16-18(24)5-3-6-19(16)25)8-9-21(17)28-22-26-11-14-4-1-2-7-20(14)27-22;/h1-11H,12-13H2,(H,26,27,28);1H
InChIKeySKIWSDRNAIFNJI-UHFFFAOYSA-N
XLogP7.42
TPSA56.27 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500541.66
LogP ≤ 57.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[2-bromo-4-[(2,6-dichlorophenyl)methoxymethoxy]phenyl]quinazolin-2-amine;hydrochloride?
The IUPAC name of N-[2-bromo-4-[(2,6-dichlorophenyl)methoxymethoxy]phenyl]quinazolin-2-amine;hydrochloride (CID 139768584) is N-[2-bromo-4-[(2,6-dichlorophenyl)methoxymethoxy]phenyl]quinazolin-2-amine;hydrochloride.
What is the SMILES notation for N-[2-bromo-4-[(2,6-dichlorophenyl)methoxymethoxy]phenyl]quinazolin-2-amine;hydrochloride?
The canonical SMILES for N-[2-bromo-4-[(2,6-dichlorophenyl)methoxymethoxy]phenyl]quinazolin-2-amine;hydrochloride is Cl.Clc1cccc(Cl)c1COCOc1ccc(Nc2ncc3ccccc3n2)c(Br)c1.
What is the InChIKey of N-[2-bromo-4-[(2,6-dichlorophenyl)methoxymethoxy]phenyl]quinazolin-2-amine;hydrochloride?
The InChIKey is SKIWSDRNAIFNJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16BrCl2N3O2.ClH/c23-17-10-15(30-13-29-12-16-18(24)5-3-6-19(16)25)8-9-21(17)28-22-26-11-14-4-1-2-7-20(14)27-22;/h1-11H,12-13H2,(H,26,27,28);1H.
What are the key properties of N-[2-bromo-4-[(2,6-dichlorophenyl)methoxymethoxy]phenyl]quinazolin-2-amine;hydrochloride?
N-[2-bromo-4-[(2,6-dichlorophenyl)methoxymethoxy]phenyl]quinazolin-2-amine;hydrochloride has a molecular weight of 541.66 g/mol, XLogP of 7.42, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-bromo-4-[(2,6-dichlorophenyl)methoxymethoxy]phenyl]quinazolin-2-amine;hydrochloride is sourced from PubChem (CID 139768584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).