6-bromo-3-[(3-chloro-5-methoxy-4-propan-2-yloxyphenyl)methylideneamino]-2-ethylquinazolin-4-one

C21H21BrClN3O3 — CID 126309419

IUPAC6-bromo-3-[(3-chloro-5-methoxy-4-propan-2-yloxyphenyl)methylideneamino]-2-ethylquinazolin-4-one
SMILESCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(Cl)c(OC(C)C)c(OC)c1
InChIInChI=1S/C21H21BrClN3O3/c1-5-19-25-17-7-6-14(22)10-15(17)21(27)26(19)24-11-13-8-16(23)20(29-12(2)3)18(9-13)28-4/h6-12H,5H2,1-4H3
InChIKeyHTTVEEWRMJOQDC-UHFFFAOYSA-N
MW478.77 g/mol
LogP5.05
Rot. Bonds6

About 6-bromo-3-[(3-chloro-5-methoxy-4-propan-2-yloxyphenyl)methylideneamino]-2-ethylquinazolin-4-one

6-bromo-3-[(3-chloro-5-methoxy-4-propan-2-yloxyphenyl)methylideneamino]-2-ethylquinazolin-4-one (PubChem CID 126309419) has the molecular formula C21H21BrClN3O3 and a molecular weight of 478.77 g/mol. Its IUPAC name is 6-bromo-3-[(3-chloro-5-methoxy-4-propan-2-yloxyphenyl)methylideneamino]-2-ethylquinazolin-4-one.

Molecular Properties

Compound Name6-bromo-3-[(3-chloro-5-methoxy-4-propan-2-yloxyphenyl)methylideneamino]-2-ethylquinazolin-4-one
PubChem CID126309419
Molecular FormulaC21H21BrClN3O3
Molecular Weight478.77 g/mol
Exact Mass477.05
IUPAC Name6-bromo-3-[(3-chloro-5-methoxy-4-propan-2-yloxyphenyl)methylideneamino]-2-ethylquinazolin-4-one
SMILESCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(Cl)c(OC(C)C)c(OC)c1
InChIInChI=1S/C21H21BrClN3O3/c1-5-19-25-17-7-6-14(22)10-15(17)21(27)26(19)24-11-13-8-16(23)20(29-12(2)3)18(9-13)28-4/h6-12H,5H2,1-4H3
InChIKeyHTTVEEWRMJOQDC-UHFFFAOYSA-N
XLogP5.05
TPSA65.71 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.77
LogP ≤ 55.05
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-[(4-ethoxy-3,5-dimethoxyphenyl)methylideneamino]-2-ethylquinazolin-4-one
CID 126298495
6-bromo-3-[[4-[(2R)-butan-2-yl]oxy-3-chloro-5-methoxyphenyl]methylideneamino]-2-propan-2-ylquinazolin-4-one
CID 126288932
6-bromo-2-ethyl-3-[(3-methoxy-2-propan-2-yloxyphenyl)methylideneamino]quinazolin-4-one
CID 126287558
methyl (2R)-2-[4-[(6-bromo-2-ethyl-4-oxoquinazolin-3-yl)iminomethyl]-2,6-dimethoxyphenoxy]propanoate
CID 126310795
6-bromo-3-[(3-chloro-4-ethoxy-5-methoxyphenyl)methylideneamino]-2-propan-2-ylquinazolin-4-one
CID 126302117
methyl (2R)-2-[2-bromo-4-[(6-bromo-2-ethyl-4-oxoquinazolin-3-yl)iminomethyl]-6-methoxyphenoxy]propanoate
CID 126305997
6-bromo-2-[(2S)-butan-2-yl]-3-[(3,5-dichloro-4-propan-2-yloxyphenyl)methylideneamino]quinazolin-4-one
CID 126332645
6-bromo-3-[[4-[(2R)-butan-2-yl]oxy-3,5-dimethoxyphenyl]methylideneamino]-2-propylquinazolin-4-one
CID 126320755
6-bromo-3-[(3,5-dimethoxy-4-prop-2-ynoxyphenyl)methylideneamino]-2-ethylquinazolin-4-one
CID 126310883
(2R)-2-[4-[(6-bromo-2-ethyl-4-oxoquinazolin-3-yl)iminomethyl]-2-methoxyphenoxy]propanoic acid
CID 126307093
6-bromo-3-[(2-bromo-3-chloro-4,5-dimethoxyphenyl)methylideneamino]-2-ethylquinazolin-4-one
CID 126289399
6-bromo-2-[(2S)-butan-2-yl]-3-[(3-chloro-5-methoxy-4-prop-2-enoxyphenyl)methylideneamino]quinazolin-4-one
CID 126322356

Frequently Asked Questions

What is the IUPAC name of 6-bromo-3-[(3-chloro-5-methoxy-4-propan-2-yloxyphenyl)methylideneamino]-2-ethylquinazolin-4-one?
The IUPAC name of 6-bromo-3-[(3-chloro-5-methoxy-4-propan-2-yloxyphenyl)methylideneamino]-2-ethylquinazolin-4-one (CID 126309419) is 6-bromo-3-[(3-chloro-5-methoxy-4-propan-2-yloxyphenyl)methylideneamino]-2-ethylquinazolin-4-one.
What is the SMILES notation for 6-bromo-3-[(3-chloro-5-methoxy-4-propan-2-yloxyphenyl)methylideneamino]-2-ethylquinazolin-4-one?
The canonical SMILES for 6-bromo-3-[(3-chloro-5-methoxy-4-propan-2-yloxyphenyl)methylideneamino]-2-ethylquinazolin-4-one is CCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(Cl)c(OC(C)C)c(OC)c1.
What is the InChIKey of 6-bromo-3-[(3-chloro-5-methoxy-4-propan-2-yloxyphenyl)methylideneamino]-2-ethylquinazolin-4-one?
The InChIKey is HTTVEEWRMJOQDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21BrClN3O3/c1-5-19-25-17-7-6-14(22)10-15(17)21(27)26(19)24-11-13-8-16(23)20(29-12(2)3)18(9-13)28-4/h6-12H,5H2,1-4H3.
What are the key properties of 6-bromo-3-[(3-chloro-5-methoxy-4-propan-2-yloxyphenyl)methylideneamino]-2-ethylquinazolin-4-one?
6-bromo-3-[(3-chloro-5-methoxy-4-propan-2-yloxyphenyl)methylideneamino]-2-ethylquinazolin-4-one has a molecular weight of 478.77 g/mol, XLogP of 5.05, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-3-[(3-chloro-5-methoxy-4-propan-2-yloxyphenyl)methylideneamino]-2-ethylquinazolin-4-one is sourced from PubChem (CID 126309419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).