6-bromo-3-[(2,3-dibromo-5-ethoxy-4-propan-2-yloxyphenyl)methylideneamino]-2-methylquinazolin-4-one

C21H20Br3N3O3 — CID 126305368

IUPAC6-bromo-3-[(2,3-dibromo-5-ethoxy-4-propan-2-yloxyphenyl)methylideneamino]-2-methylquinazolin-4-one
SMILESCCOc1cc(C=Nn2c(C)nc3ccc(Br)cc3c2=O)c(Br)c(Br)c1OC(C)C
InChIInChI=1S/C21H20Br3N3O3/c1-5-29-17-8-13(18(23)19(24)20(17)30-11(2)3)10-25-27-12(4)26-16-7-6-14(22)9-15(16)21(27)28/h6-11H,5H2,1-4H3
InChIKeyRIOXRIHKUGOAGW-UHFFFAOYSA-N
MW602.12 g/mol
LogP6.06
Rot. Bonds6

About 6-bromo-3-[(2,3-dibromo-5-ethoxy-4-propan-2-yloxyphenyl)methylideneamino]-2-methylquinazolin-4-one

6-bromo-3-[(2,3-dibromo-5-ethoxy-4-propan-2-yloxyphenyl)methylideneamino]-2-methylquinazolin-4-one (PubChem CID 126305368) has the molecular formula C21H20Br3N3O3 and a molecular weight of 602.12 g/mol. Its IUPAC name is 6-bromo-3-[(2,3-dibromo-5-ethoxy-4-propan-2-yloxyphenyl)methylideneamino]-2-methylquinazolin-4-one.

Molecular Properties

Compound Name6-bromo-3-[(2,3-dibromo-5-ethoxy-4-propan-2-yloxyphenyl)methylideneamino]-2-methylquinazolin-4-one
PubChem CID126305368
Molecular FormulaC21H20Br3N3O3
Molecular Weight602.12 g/mol
Exact Mass598.91
IUPAC Name6-bromo-3-[(2,3-dibromo-5-ethoxy-4-propan-2-yloxyphenyl)methylideneamino]-2-methylquinazolin-4-one
SMILESCCOc1cc(C=Nn2c(C)nc3ccc(Br)cc3c2=O)c(Br)c(Br)c1OC(C)C
InChIInChI=1S/C21H20Br3N3O3/c1-5-29-17-8-13(18(23)19(24)20(17)30-11(2)3)10-25-27-12(4)26-16-7-6-14(22)9-15(16)21(27)28/h6-11H,5H2,1-4H3
InChIKeyRIOXRIHKUGOAGW-UHFFFAOYSA-N
XLogP6.06
TPSA65.71 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500602.12
LogP ≤ 56.06
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

ethyl (2S)-2-[2,3-dibromo-4-[(6-bromo-2-methyl-4-oxoquinazolin-3-yl)iminomethyl]-6-ethoxyphenoxy]propanoate
CID 126290864
6-bromo-3-[(2,3-dibromo-5-ethoxy-4-methoxyphenyl)methylideneamino]-2-methylquinazolin-4-one
CID 126313966
(2R)-2-[2,3-dibromo-4-[(6-bromo-4-oxo-2-propan-2-ylquinazolin-3-yl)iminomethyl]-6-ethoxyphenoxy]propanoic acid
CID 126291434
(2R)-2-[2,3-dibromo-4-[(6-bromo-2-methyl-4-oxoquinazolin-3-yl)iminomethyl]-6-methoxyphenoxy]propanoic acid
CID 126314846
6-bromo-3-[[2,3-dibromo-5-ethoxy-4-[(3-methylphenyl)methoxy]phenyl]methylideneamino]-2-methylquinazolin-4-one
CID 126293702
(2S)-2-[2,3-dibromo-4-[(6-bromo-2-ethyl-4-oxoquinazolin-3-yl)iminomethyl]-6-ethoxyphenoxy]propanoic acid
CID 126282134
6-bromo-3-[(2-bromo-3-chloro-5-ethoxy-4-propan-2-yloxyphenyl)methylideneamino]-2-[(2S)-butan-2-yl]quinazolin-4-one
CID 126337016
2-(5-bromo-1-benzofuran-2-yl)-3-[(2,3-dibromo-5-ethoxy-4-propan-2-yloxyphenyl)methylideneamino]quinazolin-4-one
CID 126283284
6-bromo-3-[(2,4-diethoxyphenyl)methylideneamino]-2-methylquinazolin-4-one
CID 126300391
(2S)-2-[2,3-dibromo-4-[(6-bromo-2-butyl-4-oxoquinazolin-3-yl)iminomethyl]-6-ethoxyphenoxy]propanoic acid
CID 126318542
(2S)-2-[2,3-dibromo-4-[(6-bromo-2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-6-ethoxyphenoxy]propanoic acid
CID 126322840
6-bromo-3-[(3,5-dibromo-4-ethoxyphenyl)methylideneamino]-2-methylquinazolin-4-one
CID 126288143

Frequently Asked Questions

What is the IUPAC name of 6-bromo-3-[(2,3-dibromo-5-ethoxy-4-propan-2-yloxyphenyl)methylideneamino]-2-methylquinazolin-4-one?
The IUPAC name of 6-bromo-3-[(2,3-dibromo-5-ethoxy-4-propan-2-yloxyphenyl)methylideneamino]-2-methylquinazolin-4-one (CID 126305368) is 6-bromo-3-[(2,3-dibromo-5-ethoxy-4-propan-2-yloxyphenyl)methylideneamino]-2-methylquinazolin-4-one.
What is the SMILES notation for 6-bromo-3-[(2,3-dibromo-5-ethoxy-4-propan-2-yloxyphenyl)methylideneamino]-2-methylquinazolin-4-one?
The canonical SMILES for 6-bromo-3-[(2,3-dibromo-5-ethoxy-4-propan-2-yloxyphenyl)methylideneamino]-2-methylquinazolin-4-one is CCOc1cc(C=Nn2c(C)nc3ccc(Br)cc3c2=O)c(Br)c(Br)c1OC(C)C.
What is the InChIKey of 6-bromo-3-[(2,3-dibromo-5-ethoxy-4-propan-2-yloxyphenyl)methylideneamino]-2-methylquinazolin-4-one?
The InChIKey is RIOXRIHKUGOAGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20Br3N3O3/c1-5-29-17-8-13(18(23)19(24)20(17)30-11(2)3)10-25-27-12(4)26-16-7-6-14(22)9-15(16)21(27)28/h6-11H,5H2,1-4H3.
What are the key properties of 6-bromo-3-[(2,3-dibromo-5-ethoxy-4-propan-2-yloxyphenyl)methylideneamino]-2-methylquinazolin-4-one?
6-bromo-3-[(2,3-dibromo-5-ethoxy-4-propan-2-yloxyphenyl)methylideneamino]-2-methylquinazolin-4-one has a molecular weight of 602.12 g/mol, XLogP of 6.06, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-3-[(2,3-dibromo-5-ethoxy-4-propan-2-yloxyphenyl)methylideneamino]-2-methylquinazolin-4-one is sourced from PubChem (CID 126305368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).