6-bromo-2-ethyl-3-[(3-methoxy-4-prop-2-ynoxyphenyl)methylideneamino]quinazolin-4-one

C21H18BrN3O3 — CID 126291094

IUPAC6-bromo-2-ethyl-3-[(3-methoxy-4-prop-2-ynoxyphenyl)methylideneamino]quinazolin-4-one
SMILESC#CCOc1ccc(C=Nn2c(CC)nc3ccc(Br)cc3c2=O)cc1OC
InChIInChI=1S/C21H18BrN3O3/c1-4-10-28-18-9-6-14(11-19(18)27-3)13-23-25-20(5-2)24-17-8-7-15(22)12-16(17)21(25)26/h1,6-9,11-13H,5,10H2,2-3H3
InChIKeyVRLXGKDPNVJRIU-UHFFFAOYSA-N
MW440.30 g/mol
LogP3.62
Rot. Bonds6

About 6-bromo-2-ethyl-3-[(3-methoxy-4-prop-2-ynoxyphenyl)methylideneamino]quinazolin-4-one

6-bromo-2-ethyl-3-[(3-methoxy-4-prop-2-ynoxyphenyl)methylideneamino]quinazolin-4-one (PubChem CID 126291094) has the molecular formula C21H18BrN3O3 and a molecular weight of 440.30 g/mol. Its IUPAC name is 6-bromo-2-ethyl-3-[(3-methoxy-4-prop-2-ynoxyphenyl)methylideneamino]quinazolin-4-one.

Molecular Properties

Compound Name6-bromo-2-ethyl-3-[(3-methoxy-4-prop-2-ynoxyphenyl)methylideneamino]quinazolin-4-one
PubChem CID126291094
Molecular FormulaC21H18BrN3O3
Molecular Weight440.30 g/mol
Exact Mass439.05
IUPAC Name6-bromo-2-ethyl-3-[(3-methoxy-4-prop-2-ynoxyphenyl)methylideneamino]quinazolin-4-one
SMILESC#CCOc1ccc(C=Nn2c(CC)nc3ccc(Br)cc3c2=O)cc1OC
InChIInChI=1S/C21H18BrN3O3/c1-4-10-28-18-9-6-14(11-19(18)27-3)13-23-25-20(5-2)24-17-8-7-15(22)12-16(17)21(25)26/h1,6-9,11-13H,5,10H2,2-3H3
InChIKeyVRLXGKDPNVJRIU-UHFFFAOYSA-N
XLogP3.62
TPSA65.71 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.30
LogP ≤ 53.62
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-3-[(3,5-dimethoxy-4-prop-2-ynoxyphenyl)methylideneamino]-2-ethylquinazolin-4-one
CID 126310883
2-[4-[(6-bromo-2-ethyl-4-oxoquinazolin-3-yl)iminomethyl]-2-methoxyphenoxy]acetamide
CID 126287659
6-bromo-2-ethyl-3-[(2-prop-2-ynoxyphenyl)methylideneamino]quinazolin-4-one
CID 126309106
(2R)-2-[4-[(6-bromo-2-ethyl-4-oxoquinazolin-3-yl)iminomethyl]-2-methoxyphenoxy]propanoic acid
CID 126307093
6-bromo-3-[(4-ethoxy-3,5-dimethoxyphenyl)methylideneamino]-2-ethylquinazolin-4-one
CID 126298495
2-[2-bromo-4-[(6-bromo-2-ethyl-4-oxoquinazolin-3-yl)iminomethyl]phenoxy]acetonitrile
CID 126294267
6-bromo-3-[[4-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-2-ethylquinazolin-4-one
CID 126310988
6-bromo-2-ethyl-3-[[4-[(3-fluorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]quinazolin-4-one
CID 126315157
6-bromo-3-[(3-bromo-5-chloro-4-prop-2-ynoxyphenyl)methylideneamino]-2-ethylquinazolin-4-one
CID 126291059
6-bromo-2-butyl-3-[(3-methoxy-4-prop-2-enoxyphenyl)methylideneamino]quinazolin-4-one
CID 126333981
2-[4-[(6-bromo-4-oxo-2-propylquinazolin-3-yl)iminomethyl]-2-methoxyphenoxy]acetic acid
CID 126285423
6-bromo-3-[(4-ethoxy-3-methoxyphenyl)methylideneamino]-2-methylquinazolin-4-one
CID 126299550

Frequently Asked Questions

What is the IUPAC name of 6-bromo-2-ethyl-3-[(3-methoxy-4-prop-2-ynoxyphenyl)methylideneamino]quinazolin-4-one?
The IUPAC name of 6-bromo-2-ethyl-3-[(3-methoxy-4-prop-2-ynoxyphenyl)methylideneamino]quinazolin-4-one (CID 126291094) is 6-bromo-2-ethyl-3-[(3-methoxy-4-prop-2-ynoxyphenyl)methylideneamino]quinazolin-4-one.
What is the SMILES notation for 6-bromo-2-ethyl-3-[(3-methoxy-4-prop-2-ynoxyphenyl)methylideneamino]quinazolin-4-one?
The canonical SMILES for 6-bromo-2-ethyl-3-[(3-methoxy-4-prop-2-ynoxyphenyl)methylideneamino]quinazolin-4-one is C#CCOc1ccc(C=Nn2c(CC)nc3ccc(Br)cc3c2=O)cc1OC.
What is the InChIKey of 6-bromo-2-ethyl-3-[(3-methoxy-4-prop-2-ynoxyphenyl)methylideneamino]quinazolin-4-one?
The InChIKey is VRLXGKDPNVJRIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18BrN3O3/c1-4-10-28-18-9-6-14(11-19(18)27-3)13-23-25-20(5-2)24-17-8-7-15(22)12-16(17)21(25)26/h1,6-9,11-13H,5,10H2,2-3H3.
What are the key properties of 6-bromo-2-ethyl-3-[(3-methoxy-4-prop-2-ynoxyphenyl)methylideneamino]quinazolin-4-one?
6-bromo-2-ethyl-3-[(3-methoxy-4-prop-2-ynoxyphenyl)methylideneamino]quinazolin-4-one has a molecular weight of 440.30 g/mol, XLogP of 3.62, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-2-ethyl-3-[(3-methoxy-4-prop-2-ynoxyphenyl)methylideneamino]quinazolin-4-one is sourced from PubChem (CID 126291094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).