6-bromo-3-[(3,5-dimethoxy-4-prop-2-ynoxyphenyl)methylideneamino]-2-ethylquinazolin-4-one

C22H20BrN3O4 — CID 126310883

IUPAC6-bromo-3-[(3,5-dimethoxy-4-prop-2-ynoxyphenyl)methylideneamino]-2-ethylquinazolin-4-one
SMILESC#CCOc1c(OC)cc(C=Nn2c(CC)nc3ccc(Br)cc3c2=O)cc1OC
InChIInChI=1S/C22H20BrN3O4/c1-5-9-30-21-18(28-3)10-14(11-19(21)29-4)13-24-26-20(6-2)25-17-8-7-15(23)12-16(17)22(26)27/h1,7-8,10-13H,6,9H2,2-4H3
InChIKeyKRDVBSXNAPDPSH-UHFFFAOYSA-N
MW470.32 g/mol
LogP3.63
Rot. Bonds7

About 6-bromo-3-[(3,5-dimethoxy-4-prop-2-ynoxyphenyl)methylideneamino]-2-ethylquinazolin-4-one

6-bromo-3-[(3,5-dimethoxy-4-prop-2-ynoxyphenyl)methylideneamino]-2-ethylquinazolin-4-one (PubChem CID 126310883) has the molecular formula C22H20BrN3O4 and a molecular weight of 470.32 g/mol. Its IUPAC name is 6-bromo-3-[(3,5-dimethoxy-4-prop-2-ynoxyphenyl)methylideneamino]-2-ethylquinazolin-4-one.

Molecular Properties

Compound Name6-bromo-3-[(3,5-dimethoxy-4-prop-2-ynoxyphenyl)methylideneamino]-2-ethylquinazolin-4-one
PubChem CID126310883
Molecular FormulaC22H20BrN3O4
Molecular Weight470.32 g/mol
Exact Mass469.06
IUPAC Name6-bromo-3-[(3,5-dimethoxy-4-prop-2-ynoxyphenyl)methylideneamino]-2-ethylquinazolin-4-one
SMILESC#CCOc1c(OC)cc(C=Nn2c(CC)nc3ccc(Br)cc3c2=O)cc1OC
InChIInChI=1S/C22H20BrN3O4/c1-5-9-30-21-18(28-3)10-14(11-19(21)29-4)13-24-26-20(6-2)25-17-8-7-15(23)12-16(17)22(26)27/h1,7-8,10-13H,6,9H2,2-4H3
InChIKeyKRDVBSXNAPDPSH-UHFFFAOYSA-N
XLogP3.63
TPSA74.94 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.32
LogP ≤ 53.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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-ethyl-3-[(3-methoxy-4-prop-2-ynoxyphenyl)methylideneamino]quinazolin-4-one
CID 126291094
6-bromo-3-[(4-ethoxy-3,5-dimethoxyphenyl)methylideneamino]-2-ethylquinazolin-4-one
CID 126298495
6-bromo-2-butyl-3-[(3-chloro-5-methoxy-4-prop-2-ynoxyphenyl)methylideneamino]quinazolin-4-one
CID 126319843
6-bromo-3-[(3-bromo-5-chloro-4-prop-2-ynoxyphenyl)methylideneamino]-2-ethylquinazolin-4-one
CID 126291059
6-bromo-2-ethyl-3-[(2-prop-2-ynoxyphenyl)methylideneamino]quinazolin-4-one
CID 126309106
6-bromo-3-[[3,5-dimethoxy-4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]-2-ethylquinazolin-4-one
CID 126313959
2-[4-[(6-bromo-2-ethyl-4-oxoquinazolin-3-yl)iminomethyl]-2-methoxy-6-prop-2-enylphenoxy]acetonitrile
CID 126310277
6-bromo-3-[(2,3-dibromo-5-ethoxy-4-prop-2-ynoxyphenyl)methylideneamino]-2-ethylquinazolin-4-one
CID 126300210
2-[4-[(6-bromo-2-ethyl-4-oxoquinazolin-3-yl)iminomethyl]-2-iodo-6-methoxyphenoxy]acetic acid
CID 126300750
2-[2-bromo-4-[(6-bromo-2-ethyl-4-oxoquinazolin-3-yl)iminomethyl]-6-methoxyphenoxy]acetamide
CID 126299222
6-bromo-3-[(3-chloro-5-methoxy-4-propan-2-yloxyphenyl)methylideneamino]-2-ethylquinazolin-4-one
CID 126309419
6-bromo-3-[(3-ethoxy-5-iodo-4-methoxyphenyl)methylideneamino]-2-ethylquinazolin-4-one
CID 126287108

Frequently Asked Questions

What is the IUPAC name of 6-bromo-3-[(3,5-dimethoxy-4-prop-2-ynoxyphenyl)methylideneamino]-2-ethylquinazolin-4-one?
The IUPAC name of 6-bromo-3-[(3,5-dimethoxy-4-prop-2-ynoxyphenyl)methylideneamino]-2-ethylquinazolin-4-one (CID 126310883) is 6-bromo-3-[(3,5-dimethoxy-4-prop-2-ynoxyphenyl)methylideneamino]-2-ethylquinazolin-4-one.
What is the SMILES notation for 6-bromo-3-[(3,5-dimethoxy-4-prop-2-ynoxyphenyl)methylideneamino]-2-ethylquinazolin-4-one?
The canonical SMILES for 6-bromo-3-[(3,5-dimethoxy-4-prop-2-ynoxyphenyl)methylideneamino]-2-ethylquinazolin-4-one is C#CCOc1c(OC)cc(C=Nn2c(CC)nc3ccc(Br)cc3c2=O)cc1OC.
What is the InChIKey of 6-bromo-3-[(3,5-dimethoxy-4-prop-2-ynoxyphenyl)methylideneamino]-2-ethylquinazolin-4-one?
The InChIKey is KRDVBSXNAPDPSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20BrN3O4/c1-5-9-30-21-18(28-3)10-14(11-19(21)29-4)13-24-26-20(6-2)25-17-8-7-15(23)12-16(17)22(26)27/h1,7-8,10-13H,6,9H2,2-4H3.
What are the key properties of 6-bromo-3-[(3,5-dimethoxy-4-prop-2-ynoxyphenyl)methylideneamino]-2-ethylquinazolin-4-one?
6-bromo-3-[(3,5-dimethoxy-4-prop-2-ynoxyphenyl)methylideneamino]-2-ethylquinazolin-4-one has a molecular weight of 470.32 g/mol, XLogP of 3.63, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-3-[(3,5-dimethoxy-4-prop-2-ynoxyphenyl)methylideneamino]-2-ethylquinazolin-4-one is sourced from PubChem (CID 126310883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).