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

C23H20Br2ClN3O3 — CID 126324813

IUPAC6-bromo-3-[(2-bromo-3-chloro-5-methoxy-4-prop-2-ynoxyphenyl)methylideneamino]-2-butylquinazolin-4-one
SMILESC#CCOc1c(OC)cc(C=Nn2c(CCCC)nc3ccc(Br)cc3c2=O)c(Br)c1Cl
InChIInChI=1S/C23H20Br2ClN3O3/c1-4-6-7-19-28-17-9-8-15(24)12-16(17)23(30)29(19)27-13-14-11-18(31-3)22(32-10-5-2)21(26)20(14)25/h2,8-9,11-13H,4,6-7,10H2,1,3H3
InChIKeyWUDXAQPPARZBAU-UHFFFAOYSA-N
MW581.69 g/mol
LogP5.82
Rot. Bonds8

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

6-bromo-3-[(2-bromo-3-chloro-5-methoxy-4-prop-2-ynoxyphenyl)methylideneamino]-2-butylquinazolin-4-one (PubChem CID 126324813) has the molecular formula C23H20Br2ClN3O3 and a molecular weight of 581.69 g/mol. Its IUPAC name is 6-bromo-3-[(2-bromo-3-chloro-5-methoxy-4-prop-2-ynoxyphenyl)methylideneamino]-2-butylquinazolin-4-one.

Molecular Properties

Compound Name6-bromo-3-[(2-bromo-3-chloro-5-methoxy-4-prop-2-ynoxyphenyl)methylideneamino]-2-butylquinazolin-4-one
PubChem CID126324813
Molecular FormulaC23H20Br2ClN3O3
Molecular Weight581.69 g/mol
Exact Mass578.96
IUPAC Name6-bromo-3-[(2-bromo-3-chloro-5-methoxy-4-prop-2-ynoxyphenyl)methylideneamino]-2-butylquinazolin-4-one
SMILESC#CCOc1c(OC)cc(C=Nn2c(CCCC)nc3ccc(Br)cc3c2=O)c(Br)c1Cl
InChIInChI=1S/C23H20Br2ClN3O3/c1-4-6-7-19-28-17-9-8-15(24)12-16(17)23(30)29(19)27-13-14-11-18(31-3)22(32-10-5-2)21(26)20(14)25/h2,8-9,11-13H,4,6-7,10H2,1,3H3
InChIKeyWUDXAQPPARZBAU-UHFFFAOYSA-N
XLogP5.82
TPSA65.71 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500581.69
LogP ≤ 55.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

6-bromo-2-butyl-3-[(3-chloro-5-methoxy-4-prop-2-ynoxyphenyl)methylideneamino]quinazolin-4-one
CID 126319843
6-bromo-3-[(2-bromo-3-chloro-5-methoxy-4-prop-2-ynoxyphenyl)methylideneamino]-2-[(2S)-butan-2-yl]quinazolin-4-one
CID 126318902
6-bromo-3-[(2-bromo-3-chloro-4-ethoxy-5-methoxyphenyl)methylideneamino]-2-ethylquinazolin-4-one
CID 126306251
2-[3-bromo-4-[(6-bromo-2-butyl-4-oxoquinazolin-3-yl)iminomethyl]-2-chloro-6-methoxyphenoxy]-N-(4-chlorophenyl)acetamide
CID 126317366
6-bromo-3-[[2-bromo-3-chloro-5-methoxy-4-[(3-nitrophenyl)methoxy]phenyl]methylideneamino]-2-butylquinazolin-4-one
CID 126329653
6-bromo-3-[(2-bromo-3-chloro-4,5-dimethoxyphenyl)methylideneamino]-2-ethylquinazolin-4-one
CID 126289399
2-[3-bromo-4-[(6-bromo-2-butyl-4-oxoquinazolin-3-yl)iminomethyl]-2-chloro-6-methoxyphenoxy]-N-(2-fluorophenyl)acetamide
CID 126327068
6-bromo-3-[(3,5-dimethoxy-4-prop-2-ynoxyphenyl)methylideneamino]-2-ethylquinazolin-4-one
CID 126310883
6-bromo-3-[[2-bromo-3-chloro-4-[(3,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methylideneamino]-2-butylquinazolin-4-one
CID 126307223
6-bromo-3-[(2,3-dibromo-5-ethoxy-4-prop-2-ynoxyphenyl)methylideneamino]-2-ethylquinazolin-4-one
CID 126300210
6-bromo-3-[[2-bromo-3-chloro-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]-2-butylquinazolin-4-one
CID 126315508
6-bromo-3-[(3-bromo-5-chloro-2-prop-2-ynoxyphenyl)methylideneamino]-2-propylquinazolin-4-one
CID 126328086

Frequently Asked Questions

What is the IUPAC name of 6-bromo-3-[(2-bromo-3-chloro-5-methoxy-4-prop-2-ynoxyphenyl)methylideneamino]-2-butylquinazolin-4-one?
The IUPAC name of 6-bromo-3-[(2-bromo-3-chloro-5-methoxy-4-prop-2-ynoxyphenyl)methylideneamino]-2-butylquinazolin-4-one (CID 126324813) is 6-bromo-3-[(2-bromo-3-chloro-5-methoxy-4-prop-2-ynoxyphenyl)methylideneamino]-2-butylquinazolin-4-one.
What is the SMILES notation for 6-bromo-3-[(2-bromo-3-chloro-5-methoxy-4-prop-2-ynoxyphenyl)methylideneamino]-2-butylquinazolin-4-one?
The canonical SMILES for 6-bromo-3-[(2-bromo-3-chloro-5-methoxy-4-prop-2-ynoxyphenyl)methylideneamino]-2-butylquinazolin-4-one is C#CCOc1c(OC)cc(C=Nn2c(CCCC)nc3ccc(Br)cc3c2=O)c(Br)c1Cl.
What is the InChIKey of 6-bromo-3-[(2-bromo-3-chloro-5-methoxy-4-prop-2-ynoxyphenyl)methylideneamino]-2-butylquinazolin-4-one?
The InChIKey is WUDXAQPPARZBAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20Br2ClN3O3/c1-4-6-7-19-28-17-9-8-15(24)12-16(17)23(30)29(19)27-13-14-11-18(31-3)22(32-10-5-2)21(26)20(14)25/h2,8-9,11-13H,4,6-7,10H2,1,3H3.
What are the key properties of 6-bromo-3-[(2-bromo-3-chloro-5-methoxy-4-prop-2-ynoxyphenyl)methylideneamino]-2-butylquinazolin-4-one?
6-bromo-3-[(2-bromo-3-chloro-5-methoxy-4-prop-2-ynoxyphenyl)methylideneamino]-2-butylquinazolin-4-one has a molecular weight of 581.69 g/mol, XLogP of 5.82, 8 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-5-methoxy-4-prop-2-ynoxyphenyl)methylideneamino]-2-butylquinazolin-4-one is sourced from PubChem (CID 126324813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).