N-(3,4-dichlorophenyl)-6-methoxy-7-[(2-methyl-5-phenyl-2H-imidazol-3-ium-4-yl)methoxy]quinazolin-4-amine chloride

C26H22Cl3N5O2 — CID 58617001

IUPACN-(3,4-dichlorophenyl)-6-methoxy-7-[(2-methyl-5-phenyl-2H-imidazol-3-ium-4-yl)methoxy]quinazolin-4-amine chloride
SMILESCOc1cc2c(Nc3ccc(Cl)c(Cl)c3)ncnc2cc1OCC1=[NH+]C(C)N=C1c1ccccc1.[Cl-]
InChIInChI=1S/C26H21Cl2N5O2.ClH/c1-15-31-22(25(32-15)16-6-4-3-5-7-16)13-35-24-12-21-18(11-23(24)34-2)26(30-14-29-21)33-17-8-9-19(27)20(28)10-17;/h3-12,14-15H,13H2,1-2H3,(H,29,30,33);1H
InChIKeyILUQGRPOWGCTKI-UHFFFAOYSA-N
MW542.85 g/mol
LogP1.44
Rot. Bonds7

About N-(3,4-dichlorophenyl)-6-methoxy-7-[(2-methyl-5-phenyl-2H-imidazol-3-ium-4-yl)methoxy]quinazolin-4-amine chloride

N-(3,4-dichlorophenyl)-6-methoxy-7-[(2-methyl-5-phenyl-2H-imidazol-3-ium-4-yl)methoxy]quinazolin-4-amine chloride (PubChem CID 58617001) has the molecular formula C26H22Cl3N5O2 and a molecular weight of 542.85 g/mol. Its IUPAC name is N-(3,4-dichlorophenyl)-6-methoxy-7-[(2-methyl-5-phenyl-2H-imidazol-3-ium-4-yl)methoxy]quinazolin-4-amine chloride.

Molecular Properties

Compound NameN-(3,4-dichlorophenyl)-6-methoxy-7-[(2-methyl-5-phenyl-2H-imidazol-3-ium-4-yl)methoxy]quinazolin-4-amine chloride
PubChem CID58617001
Molecular FormulaC26H22Cl3N5O2
Molecular Weight542.85 g/mol
Exact Mass541.08
IUPAC NameN-(3,4-dichlorophenyl)-6-methoxy-7-[(2-methyl-5-phenyl-2H-imidazol-3-ium-4-yl)methoxy]quinazolin-4-amine chloride
SMILESCOc1cc2c(Nc3ccc(Cl)c(Cl)c3)ncnc2cc1OCC1=[NH+]C(C)N=C1c1ccccc1.[Cl-]
InChIInChI=1S/C26H21Cl2N5O2.ClH/c1-15-31-22(25(32-15)16-6-4-3-5-7-16)13-35-24-12-21-18(11-23(24)34-2)26(30-14-29-21)33-17-8-9-19(27)20(28)10-17;/h3-12,14-15H,13H2,1-2H3,(H,29,30,33);1H
InChIKeyILUQGRPOWGCTKI-UHFFFAOYSA-N
XLogP1.44
TPSA82.60 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500542.85
LogP ≤ 51.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

[2-chloro-4-[(6,7-dimethoxyquinazolin-4-yl)amino]phenyl]-phenylmethanone
CID 18967638
2-chloro-4-[(6,7-dimethoxyquinazolin-4-yl)amino]-N-phenylbenzamide
CID 18967578
7-[[(3aS,6aR)-2-methyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl]methoxy]-N-(3,4-dichlorophenyl)-6-methoxyquinazolin-4-amine
CID 10073562
N-(3-chloro-4-fluorophenyl)-7-methoxy-6-propoxyquinazolin-4-amine
CID 59772897
7-chloro-N-(3-chloro-4-fluorophenyl)-6-methoxyquinazolin-4-amine
CID 19001458
N-(3,4-dichlorophenyl)-6-methoxy-7-[[(1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl]oxy]quinazolin-4-amine;hydrochloride
CID 66838541
N-(3,4-dichlorophenyl)-6-methoxy-7-(oxepan-2-ylmethoxy)quinazolin-4-amine
CID 153068829
N-(3-chloro-4-fluorophenyl)-7-methoxy-6-prop-2-enoxyquinazolin-4-amine
CID 21098401
6,7-dimethoxy-N-[4-phenylmethoxy-3-(trifluoromethyl)phenyl]quinazolin-4-amine;hydrochloride
CID 44523346
1-[4-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-7-methoxyquinazolin-6-yl]oxypiperidin-1-yl]-2-hydroxyethanone
CID 11692459
N-(3,4-dichlorophenyl)-6-methoxy-7-[[3-(pyridin-2-ylsulfonylmethyl)-2,5-dihydro-1,2,4-oxadiazol-5-yl]methoxy]quinazolin-4-amine
CID 142852417
6,7-dimethoxy-N-(4-phenylmethoxyphenyl)quinazolin-4-amine;hydrochloride
CID 67698355

Frequently Asked Questions

What is the IUPAC name of N-(3,4-dichlorophenyl)-6-methoxy-7-[(2-methyl-5-phenyl-2H-imidazol-3-ium-4-yl)methoxy]quinazolin-4-amine chloride?
The IUPAC name of N-(3,4-dichlorophenyl)-6-methoxy-7-[(2-methyl-5-phenyl-2H-imidazol-3-ium-4-yl)methoxy]quinazolin-4-amine chloride (CID 58617001) is N-(3,4-dichlorophenyl)-6-methoxy-7-[(2-methyl-5-phenyl-2H-imidazol-3-ium-4-yl)methoxy]quinazolin-4-amine chloride.
What is the SMILES notation for N-(3,4-dichlorophenyl)-6-methoxy-7-[(2-methyl-5-phenyl-2H-imidazol-3-ium-4-yl)methoxy]quinazolin-4-amine chloride?
The canonical SMILES for N-(3,4-dichlorophenyl)-6-methoxy-7-[(2-methyl-5-phenyl-2H-imidazol-3-ium-4-yl)methoxy]quinazolin-4-amine chloride is COc1cc2c(Nc3ccc(Cl)c(Cl)c3)ncnc2cc1OCC1=[NH+]C(C)N=C1c1ccccc1.[Cl-].
What is the InChIKey of N-(3,4-dichlorophenyl)-6-methoxy-7-[(2-methyl-5-phenyl-2H-imidazol-3-ium-4-yl)methoxy]quinazolin-4-amine chloride?
The InChIKey is ILUQGRPOWGCTKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21Cl2N5O2.ClH/c1-15-31-22(25(32-15)16-6-4-3-5-7-16)13-35-24-12-21-18(11-23(24)34-2)26(30-14-29-21)33-17-8-9-19(27)20(28)10-17;/h3-12,14-15H,13H2,1-2H3,(H,29,30,33);1H.
What are the key properties of N-(3,4-dichlorophenyl)-6-methoxy-7-[(2-methyl-5-phenyl-2H-imidazol-3-ium-4-yl)methoxy]quinazolin-4-amine chloride?
N-(3,4-dichlorophenyl)-6-methoxy-7-[(2-methyl-5-phenyl-2H-imidazol-3-ium-4-yl)methoxy]quinazolin-4-amine chloride has a molecular weight of 542.85 g/mol, XLogP of 1.44, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,4-dichlorophenyl)-6-methoxy-7-[(2-methyl-5-phenyl-2H-imidazol-3-ium-4-yl)methoxy]quinazolin-4-amine chloride is sourced from PubChem (CID 58617001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).