6-bromo-3-[(3-bromo-5-chloro-2-prop-2-ynoxyphenyl)methylideneamino]-2-propylquinazolin-4-one

C21H16Br2ClN3O2 — CID 126328086

IUPAC6-bromo-3-[(3-bromo-5-chloro-2-prop-2-ynoxyphenyl)methylideneamino]-2-propylquinazolin-4-one
SMILESC#CCOc1c(Br)cc(Cl)cc1C=Nn1c(CCC)nc2ccc(Br)cc2c1=O
InChIInChI=1S/C21H16Br2ClN3O2/c1-3-5-19-26-18-7-6-14(22)10-16(18)21(28)27(19)25-12-13-9-15(24)11-17(23)20(13)29-8-4-2/h2,6-7,9-12H,3,5,8H2,1H3
InChIKeyJWYXTBFLTNDPME-UHFFFAOYSA-N
MW537.64 g/mol
LogP5.42
Rot. Bonds6

About 6-bromo-3-[(3-bromo-5-chloro-2-prop-2-ynoxyphenyl)methylideneamino]-2-propylquinazolin-4-one

6-bromo-3-[(3-bromo-5-chloro-2-prop-2-ynoxyphenyl)methylideneamino]-2-propylquinazolin-4-one (PubChem CID 126328086) has the molecular formula C21H16Br2ClN3O2 and a molecular weight of 537.64 g/mol. Its IUPAC name is 6-bromo-3-[(3-bromo-5-chloro-2-prop-2-ynoxyphenyl)methylideneamino]-2-propylquinazolin-4-one.

Molecular Properties

Compound Name6-bromo-3-[(3-bromo-5-chloro-2-prop-2-ynoxyphenyl)methylideneamino]-2-propylquinazolin-4-one
PubChem CID126328086
Molecular FormulaC21H16Br2ClN3O2
Molecular Weight537.64 g/mol
Exact Mass534.93
IUPAC Name6-bromo-3-[(3-bromo-5-chloro-2-prop-2-ynoxyphenyl)methylideneamino]-2-propylquinazolin-4-one
SMILESC#CCOc1c(Br)cc(Cl)cc1C=Nn1c(CCC)nc2ccc(Br)cc2c1=O
InChIInChI=1S/C21H16Br2ClN3O2/c1-3-5-19-26-18-7-6-14(22)10-16(18)21(28)27(19)25-12-13-9-15(24)11-17(23)20(13)29-8-4-2/h2,6-7,9-12H,3,5,8H2,1H3
InChIKeyJWYXTBFLTNDPME-UHFFFAOYSA-N
XLogP5.42
TPSA56.48 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500537.64
LogP ≤ 55.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 6-bromo-3-[(3-bromo-5-chloro-2-prop-2-ynoxyphenyl)methylideneamino]-2-propylquinazolin-4-one with MolForge

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Launch Full Analysis

Related Compounds

methyl 2-[2-bromo-6-[(6-bromo-4-oxo-2-propylquinazolin-3-yl)iminomethyl]-4-chlorophenoxy]acetate
CID 126343544
6-bromo-3-[(3-bromo-5-chloro-4-prop-2-ynoxyphenyl)methylideneamino]-2-ethylquinazolin-4-one
CID 126291059
3-[[2-(1,3-benzodioxol-5-ylmethoxy)-3-bromo-5-chlorophenyl]methylideneamino]-6-bromo-2-propylquinazolin-4-one
CID 126323495
methyl (2S)-2-[2-bromo-6-[(6-bromo-4-oxo-2-propylquinazolin-3-yl)iminomethyl]-4-chlorophenoxy]propanoate
CID 126330454
6-bromo-2-butyl-3-[(3-chloro-5-methoxy-4-prop-2-ynoxyphenyl)methylideneamino]quinazolin-4-one
CID 126319843
2-[2-bromo-6-[(6-bromo-4-oxo-2-propylquinazolin-3-yl)iminomethyl]-4-chlorophenoxy]-N-(4-fluorophenyl)acetamide
CID 126318724
6-bromo-3-[(3,5-dichloro-4-ethoxyphenyl)methylideneamino]-2-propylquinazolin-4-one
CID 126328898
6-bromo-3-[(2-bromo-3-chloro-5-methoxy-4-prop-2-ynoxyphenyl)methylideneamino]-2-butylquinazolin-4-one
CID 126324813
4-[[2-bromo-6-[(6-bromo-2-butyl-4-oxoquinazolin-3-yl)iminomethyl]-4-chlorophenoxy]methyl]benzoic acid
CID 126329230
6-bromo-3-[(3-bromo-5-chloro-4-methoxyphenyl)methylideneamino]-2-propylquinazolin-4-one
CID 126316326
6-bromo-3-[(4-chlorophenyl)methylideneamino]-2-propylquinazolin-4-one
CID 126328161
6-bromo-3-[[3,5-dibromo-4-[(4-chlorophenyl)methoxy]phenyl]methylideneamino]-2-propylquinazolin-4-one
CID 126332346

Frequently Asked Questions

What is the IUPAC name of 6-bromo-3-[(3-bromo-5-chloro-2-prop-2-ynoxyphenyl)methylideneamino]-2-propylquinazolin-4-one?
The IUPAC name of 6-bromo-3-[(3-bromo-5-chloro-2-prop-2-ynoxyphenyl)methylideneamino]-2-propylquinazolin-4-one (CID 126328086) is 6-bromo-3-[(3-bromo-5-chloro-2-prop-2-ynoxyphenyl)methylideneamino]-2-propylquinazolin-4-one.
What is the SMILES notation for 6-bromo-3-[(3-bromo-5-chloro-2-prop-2-ynoxyphenyl)methylideneamino]-2-propylquinazolin-4-one?
The canonical SMILES for 6-bromo-3-[(3-bromo-5-chloro-2-prop-2-ynoxyphenyl)methylideneamino]-2-propylquinazolin-4-one is C#CCOc1c(Br)cc(Cl)cc1C=Nn1c(CCC)nc2ccc(Br)cc2c1=O.
What is the InChIKey of 6-bromo-3-[(3-bromo-5-chloro-2-prop-2-ynoxyphenyl)methylideneamino]-2-propylquinazolin-4-one?
The InChIKey is JWYXTBFLTNDPME-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16Br2ClN3O2/c1-3-5-19-26-18-7-6-14(22)10-16(18)21(28)27(19)25-12-13-9-15(24)11-17(23)20(13)29-8-4-2/h2,6-7,9-12H,3,5,8H2,1H3.
What are the key properties of 6-bromo-3-[(3-bromo-5-chloro-2-prop-2-ynoxyphenyl)methylideneamino]-2-propylquinazolin-4-one?
6-bromo-3-[(3-bromo-5-chloro-2-prop-2-ynoxyphenyl)methylideneamino]-2-propylquinazolin-4-one has a molecular weight of 537.64 g/mol, XLogP of 5.42, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-3-[(3-bromo-5-chloro-2-prop-2-ynoxyphenyl)methylideneamino]-2-propylquinazolin-4-one is sourced from PubChem (CID 126328086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).