6-bromo-3-[(2-bromo-3-chloro-4-ethoxy-5-methoxyphenyl)methylideneamino]-2-ethylquinazolin-4-one

C20H18Br2ClN3O3 — CID 126306251

IUPAC6-bromo-3-[(2-bromo-3-chloro-4-ethoxy-5-methoxyphenyl)methylideneamino]-2-ethylquinazolin-4-one
SMILESCCOc1c(OC)cc(C=Nn2c(CC)nc3ccc(Br)cc3c2=O)c(Br)c1Cl
InChIInChI=1S/C20H18Br2ClN3O3/c1-4-16-25-14-7-6-12(21)9-13(14)20(27)26(16)24-10-11-8-15(28-3)19(29-5-2)18(23)17(11)22/h6-10H,4-5H2,1-3H3
InChIKeyURZLJRDTAPFRTR-UHFFFAOYSA-N
MW543.64 g/mol
LogP5.43
Rot. Bonds6

About 6-bromo-3-[(2-bromo-3-chloro-4-ethoxy-5-methoxyphenyl)methylideneamino]-2-ethylquinazolin-4-one

6-bromo-3-[(2-bromo-3-chloro-4-ethoxy-5-methoxyphenyl)methylideneamino]-2-ethylquinazolin-4-one (PubChem CID 126306251) has the molecular formula C20H18Br2ClN3O3 and a molecular weight of 543.64 g/mol. Its IUPAC name is 6-bromo-3-[(2-bromo-3-chloro-4-ethoxy-5-methoxyphenyl)methylideneamino]-2-ethylquinazolin-4-one.

Molecular Properties

Compound Name6-bromo-3-[(2-bromo-3-chloro-4-ethoxy-5-methoxyphenyl)methylideneamino]-2-ethylquinazolin-4-one
PubChem CID126306251
Molecular FormulaC20H18Br2ClN3O3
Molecular Weight543.64 g/mol
Exact Mass540.94
IUPAC Name6-bromo-3-[(2-bromo-3-chloro-4-ethoxy-5-methoxyphenyl)methylideneamino]-2-ethylquinazolin-4-one
SMILESCCOc1c(OC)cc(C=Nn2c(CC)nc3ccc(Br)cc3c2=O)c(Br)c1Cl
InChIInChI=1S/C20H18Br2ClN3O3/c1-4-16-25-14-7-6-12(21)9-13(14)20(27)26(16)24-10-11-8-15(28-3)19(29-5-2)18(23)17(11)22/h6-10H,4-5H2,1-3H3
InChIKeyURZLJRDTAPFRTR-UHFFFAOYSA-N
XLogP5.43
TPSA65.71 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500543.64
LogP ≤ 55.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

6-bromo-3-[(2-bromo-3-chloro-4,5-dimethoxyphenyl)methylideneamino]-2-ethylquinazolin-4-one
CID 126289399
ethyl 2-[3-bromo-4-[(6-bromo-2-ethyl-4-oxoquinazolin-3-yl)iminomethyl]-2-chloro-6-methoxyphenoxy]acetate
CID 126309522
2-[3-bromo-4-[(6-bromo-2-ethyl-4-oxoquinazolin-3-yl)iminomethyl]-2-chloro-6-ethoxyphenoxy]acetonitrile
CID 126289039
4-[[3-bromo-4-[(6-bromo-2-ethyl-4-oxoquinazolin-3-yl)iminomethyl]-2-chloro-6-methoxyphenoxy]methyl]benzoic acid
CID 126286384
6-bromo-3-[(4-ethoxy-3,5-dimethoxyphenyl)methylideneamino]-2-ethylquinazolin-4-one
CID 126298495
6-bromo-3-[[2-bromo-4-[(2R)-butan-2-yl]oxy-3-chloro-5-ethoxyphenyl]methylideneamino]-2-ethylquinazolin-4-one
CID 126313340
ethyl (2S)-2-[3-bromo-4-[(6-bromo-2-ethyl-4-oxoquinazolin-3-yl)iminomethyl]-2-chloro-6-methoxyphenoxy]propanoate
CID 126285571
6-bromo-3-[[2-bromo-3-chloro-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]methylideneamino]-2-ethylquinazolin-4-one
CID 126311274
methyl (2R)-2-[3-bromo-4-[(6-bromo-2-ethyl-4-oxoquinazolin-3-yl)iminomethyl]-2-chloro-6-ethoxyphenoxy]propanoate
CID 126290037
6-bromo-3-[(2-bromo-3-chloro-5-methoxy-4-prop-2-ynoxyphenyl)methylideneamino]-2-butylquinazolin-4-one
CID 126324813
methyl 2-[2,3-dibromo-4-[(6-bromo-2-ethyl-4-oxoquinazolin-3-yl)iminomethyl]-6-methoxyphenoxy]acetate
CID 126312616
3-[[4-(1,3-benzodioxol-5-ylmethoxy)-2-bromo-3-chloro-5-ethoxyphenyl]methylideneamino]-6-bromo-2-ethylquinazolin-4-one
CID 126304301

Frequently Asked Questions

What is the IUPAC name of 6-bromo-3-[(2-bromo-3-chloro-4-ethoxy-5-methoxyphenyl)methylideneamino]-2-ethylquinazolin-4-one?
The IUPAC name of 6-bromo-3-[(2-bromo-3-chloro-4-ethoxy-5-methoxyphenyl)methylideneamino]-2-ethylquinazolin-4-one (CID 126306251) is 6-bromo-3-[(2-bromo-3-chloro-4-ethoxy-5-methoxyphenyl)methylideneamino]-2-ethylquinazolin-4-one.
What is the SMILES notation for 6-bromo-3-[(2-bromo-3-chloro-4-ethoxy-5-methoxyphenyl)methylideneamino]-2-ethylquinazolin-4-one?
The canonical SMILES for 6-bromo-3-[(2-bromo-3-chloro-4-ethoxy-5-methoxyphenyl)methylideneamino]-2-ethylquinazolin-4-one is CCOc1c(OC)cc(C=Nn2c(CC)nc3ccc(Br)cc3c2=O)c(Br)c1Cl.
What is the InChIKey of 6-bromo-3-[(2-bromo-3-chloro-4-ethoxy-5-methoxyphenyl)methylideneamino]-2-ethylquinazolin-4-one?
The InChIKey is URZLJRDTAPFRTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18Br2ClN3O3/c1-4-16-25-14-7-6-12(21)9-13(14)20(27)26(16)24-10-11-8-15(28-3)19(29-5-2)18(23)17(11)22/h6-10H,4-5H2,1-3H3.
What are the key properties of 6-bromo-3-[(2-bromo-3-chloro-4-ethoxy-5-methoxyphenyl)methylideneamino]-2-ethylquinazolin-4-one?
6-bromo-3-[(2-bromo-3-chloro-4-ethoxy-5-methoxyphenyl)methylideneamino]-2-ethylquinazolin-4-one has a molecular weight of 543.64 g/mol, XLogP of 5.43, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-3-[(2-bromo-3-chloro-4-ethoxy-5-methoxyphenyl)methylideneamino]-2-ethylquinazolin-4-one is sourced from PubChem (CID 126306251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).