2-[4-[(6-bromo-2-ethyl-4-oxoquinazolin-3-yl)iminomethyl]-2-methoxy-6-prop-2-enylphenoxy]acetonitrile

C23H21BrN4O3 — CID 126310277

IUPAC2-[4-[(6-bromo-2-ethyl-4-oxoquinazolin-3-yl)iminomethyl]-2-methoxy-6-prop-2-enylphenoxy]acetonitrile
SMILESC=CCc1cc(C=Nn2c(CC)nc3ccc(Br)cc3c2=O)cc(OC)c1OCC#N
InChIInChI=1S/C23H21BrN4O3/c1-4-6-16-11-15(12-20(30-3)22(16)31-10-9-25)14-26-28-21(5-2)27-19-8-7-17(24)13-18(19)23(28)29/h4,7-8,11-14H,1,5-6,10H2,2-3H3
InChIKeyKGERROHQJBWTCO-UHFFFAOYSA-N
MW481.35 g/mol
LogP4.24
Rot. Bonds8

About 2-[4-[(6-bromo-2-ethyl-4-oxoquinazolin-3-yl)iminomethyl]-2-methoxy-6-prop-2-enylphenoxy]acetonitrile

2-[4-[(6-bromo-2-ethyl-4-oxoquinazolin-3-yl)iminomethyl]-2-methoxy-6-prop-2-enylphenoxy]acetonitrile (PubChem CID 126310277) has the molecular formula C23H21BrN4O3 and a molecular weight of 481.35 g/mol. Its IUPAC name is 2-[4-[(6-bromo-2-ethyl-4-oxoquinazolin-3-yl)iminomethyl]-2-methoxy-6-prop-2-enylphenoxy]acetonitrile.

Molecular Properties

Compound Name2-[4-[(6-bromo-2-ethyl-4-oxoquinazolin-3-yl)iminomethyl]-2-methoxy-6-prop-2-enylphenoxy]acetonitrile
PubChem CID126310277
Molecular FormulaC23H21BrN4O3
Molecular Weight481.35 g/mol
Exact Mass480.08
IUPAC Name2-[4-[(6-bromo-2-ethyl-4-oxoquinazolin-3-yl)iminomethyl]-2-methoxy-6-prop-2-enylphenoxy]acetonitrile
SMILESC=CCc1cc(C=Nn2c(CC)nc3ccc(Br)cc3c2=O)cc(OC)c1OCC#N
InChIInChI=1S/C23H21BrN4O3/c1-4-6-16-11-15(12-20(30-3)22(16)31-10-9-25)14-26-28-21(5-2)27-19-8-7-17(24)13-18(19)23(28)29/h4,7-8,11-14H,1,5-6,10H2,2-3H3
InChIKeyKGERROHQJBWTCO-UHFFFAOYSA-N
XLogP4.24
TPSA89.50 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.35
LogP ≤ 54.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

6-bromo-2-ethyl-3-[(3-methoxy-4-phenylmethoxy-5-prop-2-enylphenyl)methylideneamino]quinazolin-4-one
CID 126306626
6-bromo-2-ethyl-3-[[4-[(4-fluorophenyl)methoxy]-3-methoxy-5-prop-2-enylphenyl]methylideneamino]quinazolin-4-one
CID 126313237
6-bromo-3-[(3,5-dimethoxy-4-prop-2-ynoxyphenyl)methylideneamino]-2-ethylquinazolin-4-one
CID 126310883
methyl (2S)-2-[4-[(6-bromo-2-ethyl-4-oxoquinazolin-3-yl)iminomethyl]-2-methoxy-6-prop-2-enylphenoxy]propanoate
CID 126284460
6-bromo-3-[(4-ethoxy-3,5-dimethoxyphenyl)methylideneamino]-2-ethylquinazolin-4-one
CID 126298495
6-bromo-3-[(3-methoxy-5-prop-2-enyl-4-prop-2-ynoxyphenyl)methylideneamino]-2-propan-2-ylquinazolin-4-one
CID 126304845
6-bromo-3-[[3-methoxy-4-[(4-methylphenyl)methoxy]-5-prop-2-enylphenyl]methylideneamino]-2-propylquinazolin-4-one
CID 126299834
2-[2-bromo-4-[(6-bromo-2-ethyl-4-oxoquinazolin-3-yl)iminomethyl]phenoxy]acetonitrile
CID 126294267
6-bromo-3-[(3-ethoxy-4-methoxy-5-prop-2-enylphenyl)methylideneamino]-2-propylquinazolin-4-one
CID 126325831
(2R)-2-[4-[(6-bromo-4-oxo-2-propylquinazolin-3-yl)iminomethyl]-2-methoxy-6-prop-2-enylphenoxy]propanoic acid
CID 126323818
6-bromo-2-ethyl-3-[(3-methoxy-5-nitro-4-prop-2-enoxyphenyl)methylideneamino]quinazolin-4-one
CID 126292215
6-bromo-3-[[4-(2,2-dimethylpropoxy)-3-methoxy-5-prop-2-enylphenyl]methylideneamino]-2-propan-2-ylquinazolin-4-one
CID 126289246

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(6-bromo-2-ethyl-4-oxoquinazolin-3-yl)iminomethyl]-2-methoxy-6-prop-2-enylphenoxy]acetonitrile?
The IUPAC name of 2-[4-[(6-bromo-2-ethyl-4-oxoquinazolin-3-yl)iminomethyl]-2-methoxy-6-prop-2-enylphenoxy]acetonitrile (CID 126310277) is 2-[4-[(6-bromo-2-ethyl-4-oxoquinazolin-3-yl)iminomethyl]-2-methoxy-6-prop-2-enylphenoxy]acetonitrile.
What is the SMILES notation for 2-[4-[(6-bromo-2-ethyl-4-oxoquinazolin-3-yl)iminomethyl]-2-methoxy-6-prop-2-enylphenoxy]acetonitrile?
The canonical SMILES for 2-[4-[(6-bromo-2-ethyl-4-oxoquinazolin-3-yl)iminomethyl]-2-methoxy-6-prop-2-enylphenoxy]acetonitrile is C=CCc1cc(C=Nn2c(CC)nc3ccc(Br)cc3c2=O)cc(OC)c1OCC#N.
What is the InChIKey of 2-[4-[(6-bromo-2-ethyl-4-oxoquinazolin-3-yl)iminomethyl]-2-methoxy-6-prop-2-enylphenoxy]acetonitrile?
The InChIKey is KGERROHQJBWTCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21BrN4O3/c1-4-6-16-11-15(12-20(30-3)22(16)31-10-9-25)14-26-28-21(5-2)27-19-8-7-17(24)13-18(19)23(28)29/h4,7-8,11-14H,1,5-6,10H2,2-3H3.
What are the key properties of 2-[4-[(6-bromo-2-ethyl-4-oxoquinazolin-3-yl)iminomethyl]-2-methoxy-6-prop-2-enylphenoxy]acetonitrile?
2-[4-[(6-bromo-2-ethyl-4-oxoquinazolin-3-yl)iminomethyl]-2-methoxy-6-prop-2-enylphenoxy]acetonitrile has a molecular weight of 481.35 g/mol, XLogP of 4.24, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(6-bromo-2-ethyl-4-oxoquinazolin-3-yl)iminomethyl]-2-methoxy-6-prop-2-enylphenoxy]acetonitrile is sourced from PubChem (CID 126310277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).