[2-chloro-4-[[6-[2-(methylamino)ethoxy]quinazolin-4-yl]amino]phenyl]-phenylmethanone;dihydrochloride

C24H23Cl3N4O2 — CID 18967674

IUPAC[2-chloro-4-[[6-[2-(methylamino)ethoxy]quinazolin-4-yl]amino]phenyl]-phenylmethanone;dihydrochloride
SMILESCNCCOc1ccc2ncnc(Nc3ccc(C(=O)c4ccccc4)c(Cl)c3)c2c1.Cl.Cl
InChIInChI=1S/C24H21ClN4O2.2ClH/c1-26-11-12-31-18-8-10-22-20(14-18)24(28-15-27-22)29-17-7-9-19(21(25)13-17)23(30)16-5-3-2-4-6-16;;/h2-10,13-15,26H,11-12H2,1H3,(H,27,28,29);2*1H
InChIKeyWBYLMORIIISYSU-UHFFFAOYSA-N
MW505.83 g/mol
LogP5.70
Rot. Bonds8

About [2-chloro-4-[[6-[2-(methylamino)ethoxy]quinazolin-4-yl]amino]phenyl]-phenylmethanone;dihydrochloride

[2-chloro-4-[[6-[2-(methylamino)ethoxy]quinazolin-4-yl]amino]phenyl]-phenylmethanone;dihydrochloride (PubChem CID 18967674) has the molecular formula C24H23Cl3N4O2 and a molecular weight of 505.83 g/mol. Its IUPAC name is [2-chloro-4-[[6-[2-(methylamino)ethoxy]quinazolin-4-yl]amino]phenyl]-phenylmethanone;dihydrochloride.

Molecular Properties

Compound Name[2-chloro-4-[[6-[2-(methylamino)ethoxy]quinazolin-4-yl]amino]phenyl]-phenylmethanone;dihydrochloride
PubChem CID18967674
Molecular FormulaC24H23Cl3N4O2
Molecular Weight505.83 g/mol
Exact Mass504.09
IUPAC Name[2-chloro-4-[[6-[2-(methylamino)ethoxy]quinazolin-4-yl]amino]phenyl]-phenylmethanone;dihydrochloride
SMILESCNCCOc1ccc2ncnc(Nc3ccc(C(=O)c4ccccc4)c(Cl)c3)c2c1.Cl.Cl
InChIInChI=1S/C24H21ClN4O2.2ClH/c1-26-11-12-31-18-8-10-22-20(14-18)24(28-15-27-22)29-17-7-9-19(21(25)13-17)23(30)16-5-3-2-4-6-16;;/h2-10,13-15,26H,11-12H2,1H3,(H,27,28,29);2*1H
InChIKeyWBYLMORIIISYSU-UHFFFAOYSA-N
XLogP5.70
TPSA76.14 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.83
LogP ≤ 55.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[4-(4-benzoyl-3-chloroanilino)quinazolin-6-yl] acetate;hydrochloride
CID 18967593
[2-chloro-4-[(6,7-dimethoxyquinazolin-4-yl)amino]phenyl]-phenylmethanone
CID 18967638
[2-chloro-4-[(6-hydroxyquinazolin-4-yl)amino]phenyl]-pyridin-3-ylmethanone
CID 57226809
ethyl 5-[4-(3-chloro-4-fluoroanilino)quinazolin-6-yl]oxypentanoate
CID 66755406
6-[4-(3-chloro-4-fluoroanilino)quinazolin-6-yl]oxy-N-hydroxyhexanamide
CID 24945114
ethyl 6-[4-(3-chloro-4-fluoroanilino)quinazolin-6-yl]oxyhexanoate
CID 66755682
ethyl 2-[4-(3-chloro-4-fluoroanilino)quinazolin-6-yl]oxyacetate
CID 66755921
2-chloro-4-[(6,7-dimethoxyquinazolin-4-yl)amino]-N-phenylbenzamide
CID 18967578
[2-chloro-4-[(6-iodoquinazolin-4-yl)amino]phenyl] benzoate
CID 71556919
2-hydroxy-5-[(6-methoxyquinazolin-4-yl)amino]benzoic acid
CID 21002903
2-methyl-5-(quinazolin-4-ylamino)benzoic acid
CID 63652827
6-[3-(2-methylsulfonylethylamino)propoxy]-N-(4-phenylmethoxyphenyl)quinazolin-4-amine
CID 5329486

Frequently Asked Questions

What is the IUPAC name of [2-chloro-4-[[6-[2-(methylamino)ethoxy]quinazolin-4-yl]amino]phenyl]-phenylmethanone;dihydrochloride?
The IUPAC name of [2-chloro-4-[[6-[2-(methylamino)ethoxy]quinazolin-4-yl]amino]phenyl]-phenylmethanone;dihydrochloride (CID 18967674) is [2-chloro-4-[[6-[2-(methylamino)ethoxy]quinazolin-4-yl]amino]phenyl]-phenylmethanone;dihydrochloride.
What is the SMILES notation for [2-chloro-4-[[6-[2-(methylamino)ethoxy]quinazolin-4-yl]amino]phenyl]-phenylmethanone;dihydrochloride?
The canonical SMILES for [2-chloro-4-[[6-[2-(methylamino)ethoxy]quinazolin-4-yl]amino]phenyl]-phenylmethanone;dihydrochloride is CNCCOc1ccc2ncnc(Nc3ccc(C(=O)c4ccccc4)c(Cl)c3)c2c1.Cl.Cl.
What is the InChIKey of [2-chloro-4-[[6-[2-(methylamino)ethoxy]quinazolin-4-yl]amino]phenyl]-phenylmethanone;dihydrochloride?
The InChIKey is WBYLMORIIISYSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21ClN4O2.2ClH/c1-26-11-12-31-18-8-10-22-20(14-18)24(28-15-27-22)29-17-7-9-19(21(25)13-17)23(30)16-5-3-2-4-6-16;;/h2-10,13-15,26H,11-12H2,1H3,(H,27,28,29);2*1H.
What are the key properties of [2-chloro-4-[[6-[2-(methylamino)ethoxy]quinazolin-4-yl]amino]phenyl]-phenylmethanone;dihydrochloride?
[2-chloro-4-[[6-[2-(methylamino)ethoxy]quinazolin-4-yl]amino]phenyl]-phenylmethanone;dihydrochloride has a molecular weight of 505.83 g/mol, XLogP of 5.70, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-chloro-4-[[6-[2-(methylamino)ethoxy]quinazolin-4-yl]amino]phenyl]-phenylmethanone;dihydrochloride is sourced from PubChem (CID 18967674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).