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

C21H21BrClN3O3 — CID 126302117

IUPAC6-bromo-3-[(3-chloro-4-ethoxy-5-methoxyphenyl)methylideneamino]-2-propan-2-ylquinazolin-4-one
SMILESCCOc1c(Cl)cc(C=Nn2c(C(C)C)nc3ccc(Br)cc3c2=O)cc1OC
InChIInChI=1S/C21H21BrClN3O3/c1-5-29-19-16(23)8-13(9-18(19)28-4)11-24-26-20(12(2)3)25-17-7-6-14(22)10-15(17)21(26)27/h6-12H,5H2,1-4H3
InChIKeyPQWVIGZGTDDEDK-UHFFFAOYSA-N
MW478.77 g/mol
LogP5.23
Rot. Bonds6

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

6-bromo-3-[(3-chloro-4-ethoxy-5-methoxyphenyl)methylideneamino]-2-propan-2-ylquinazolin-4-one (PubChem CID 126302117) has the molecular formula C21H21BrClN3O3 and a molecular weight of 478.77 g/mol. Its IUPAC name is 6-bromo-3-[(3-chloro-4-ethoxy-5-methoxyphenyl)methylideneamino]-2-propan-2-ylquinazolin-4-one.

Molecular Properties

Compound Name6-bromo-3-[(3-chloro-4-ethoxy-5-methoxyphenyl)methylideneamino]-2-propan-2-ylquinazolin-4-one
PubChem CID126302117
Molecular FormulaC21H21BrClN3O3
Molecular Weight478.77 g/mol
Exact Mass477.05
IUPAC Name6-bromo-3-[(3-chloro-4-ethoxy-5-methoxyphenyl)methylideneamino]-2-propan-2-ylquinazolin-4-one
SMILESCCOc1c(Cl)cc(C=Nn2c(C(C)C)nc3ccc(Br)cc3c2=O)cc1OC
InChIInChI=1S/C21H21BrClN3O3/c1-5-29-19-16(23)8-13(9-18(19)28-4)11-24-26-20(12(2)3)25-17-7-6-14(22)10-15(17)21(26)27/h6-12H,5H2,1-4H3
InChIKeyPQWVIGZGTDDEDK-UHFFFAOYSA-N
XLogP5.23
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 ≤ 55.23
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 2-[4-[(6-bromo-4-oxo-2-propan-2-ylquinazolin-3-yl)iminomethyl]-2-chloro-6-methoxyphenoxy]acetate
CID 126288439
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-[(2S)-butan-2-yl]-3-[(3-chloro-5-methoxy-4-prop-2-enoxyphenyl)methylideneamino]quinazolin-4-one
CID 126322356
ethyl 2-[4-[[6-bromo-2-[(2S)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]-2-chloro-6-methoxyphenoxy]acetate
CID 126321188
6-bromo-3-[[3-chloro-5-ethoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]-2-propan-2-ylquinazolin-4-one
CID 126313814
6-bromo-3-[[3-chloro-5-ethoxy-4-[(3-methylphenyl)methoxy]phenyl]methylideneamino]-2-propan-2-ylquinazolin-4-one
CID 126312356
6-bromo-3-[(3-bromo-5-chloro-4-ethoxyphenyl)methylideneamino]-2-[(2S)-butan-2-yl]quinazolin-4-one
CID 126324119
6-bromo-2-[(2S)-butan-2-yl]-3-[[3-chloro-4-(2,2-dimethylpropoxy)-5-ethoxyphenyl]methylideneamino]quinazolin-4-one
CID 126328526
ethyl 2-[2-bromo-4-[(6-bromo-4-oxo-2-propan-2-ylquinazolin-3-yl)iminomethyl]-6-methoxyphenoxy]acetate
CID 126287628
6-bromo-3-[[4-[(4-bromophenyl)methoxy]-3-chloro-5-ethoxyphenyl]methylideneamino]-2-[(2S)-butan-2-yl]quinazolin-4-one
CID 126316418
6-bromo-3-[[4-[(4-chlorophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylideneamino]-2-propan-2-ylquinazolin-4-one
CID 126310819
2-[2-bromo-4-[(6-bromo-4-oxo-2-propan-2-ylquinazolin-3-yl)iminomethyl]-6-chlorophenoxy]acetonitrile
CID 126303739

Frequently Asked Questions

What is the IUPAC name of 6-bromo-3-[(3-chloro-4-ethoxy-5-methoxyphenyl)methylideneamino]-2-propan-2-ylquinazolin-4-one?
The IUPAC name of 6-bromo-3-[(3-chloro-4-ethoxy-5-methoxyphenyl)methylideneamino]-2-propan-2-ylquinazolin-4-one (CID 126302117) is 6-bromo-3-[(3-chloro-4-ethoxy-5-methoxyphenyl)methylideneamino]-2-propan-2-ylquinazolin-4-one.
What is the SMILES notation for 6-bromo-3-[(3-chloro-4-ethoxy-5-methoxyphenyl)methylideneamino]-2-propan-2-ylquinazolin-4-one?
The canonical SMILES for 6-bromo-3-[(3-chloro-4-ethoxy-5-methoxyphenyl)methylideneamino]-2-propan-2-ylquinazolin-4-one is CCOc1c(Cl)cc(C=Nn2c(C(C)C)nc3ccc(Br)cc3c2=O)cc1OC.
What is the InChIKey of 6-bromo-3-[(3-chloro-4-ethoxy-5-methoxyphenyl)methylideneamino]-2-propan-2-ylquinazolin-4-one?
The InChIKey is PQWVIGZGTDDEDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21BrClN3O3/c1-5-29-19-16(23)8-13(9-18(19)28-4)11-24-26-20(12(2)3)25-17-7-6-14(22)10-15(17)21(26)27/h6-12H,5H2,1-4H3.
What are the key properties of 6-bromo-3-[(3-chloro-4-ethoxy-5-methoxyphenyl)methylideneamino]-2-propan-2-ylquinazolin-4-one?
6-bromo-3-[(3-chloro-4-ethoxy-5-methoxyphenyl)methylideneamino]-2-propan-2-ylquinazolin-4-one has a molecular weight of 478.77 g/mol, XLogP of 5.23, 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-4-ethoxy-5-methoxyphenyl)methylideneamino]-2-propan-2-ylquinazolin-4-one is sourced from PubChem (CID 126302117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).