2-[4-[(6-bromo-4-oxo-2-propylquinazolin-3-yl)iminomethyl]-2-methoxy-6-prop-2-enylphenoxy]-N-(4-methylphenyl)acetamide

C31H31BrN4O4 — CID 126320719

IUPAC2-[4-[(6-bromo-4-oxo-2-propylquinazolin-3-yl)iminomethyl]-2-methoxy-6-prop-2-enylphenoxy]-N-(4-methylphenyl)acetamide
SMILESC=CCc1cc(C=Nn2c(CCC)nc3ccc(Br)cc3c2=O)cc(OC)c1OCC(=O)Nc1ccc(C)cc1
InChIInChI=1S/C31H31BrN4O4/c1-5-7-22-15-21(16-27(39-4)30(22)40-19-29(37)34-24-12-9-20(3)10-13-24)18-33-36-28(8-6-2)35-26-14-11-23(32)17-25(26)31(36)38/h5,9-18H,1,6-8,19H2,2-4H3,(H,34,37)
InChIKeySCKWWKZYLTWVJU-UHFFFAOYSA-N
MW603.52 g/mol
LogP6.06
Rot. Bonds11

About 2-[4-[(6-bromo-4-oxo-2-propylquinazolin-3-yl)iminomethyl]-2-methoxy-6-prop-2-enylphenoxy]-N-(4-methylphenyl)acetamide

2-[4-[(6-bromo-4-oxo-2-propylquinazolin-3-yl)iminomethyl]-2-methoxy-6-prop-2-enylphenoxy]-N-(4-methylphenyl)acetamide (PubChem CID 126320719) has the molecular formula C31H31BrN4O4 and a molecular weight of 603.52 g/mol. Its IUPAC name is 2-[4-[(6-bromo-4-oxo-2-propylquinazolin-3-yl)iminomethyl]-2-methoxy-6-prop-2-enylphenoxy]-N-(4-methylphenyl)acetamide.

Molecular Properties

Compound Name2-[4-[(6-bromo-4-oxo-2-propylquinazolin-3-yl)iminomethyl]-2-methoxy-6-prop-2-enylphenoxy]-N-(4-methylphenyl)acetamide
PubChem CID126320719
Molecular FormulaC31H31BrN4O4
Molecular Weight603.52 g/mol
Exact Mass602.15
IUPAC Name2-[4-[(6-bromo-4-oxo-2-propylquinazolin-3-yl)iminomethyl]-2-methoxy-6-prop-2-enylphenoxy]-N-(4-methylphenyl)acetamide
SMILESC=CCc1cc(C=Nn2c(CCC)nc3ccc(Br)cc3c2=O)cc(OC)c1OCC(=O)Nc1ccc(C)cc1
InChIInChI=1S/C31H31BrN4O4/c1-5-7-22-15-21(16-27(39-4)30(22)40-19-29(37)34-24-12-9-20(3)10-13-24)18-33-36-28(8-6-2)35-26-14-11-23(32)17-25(26)31(36)38/h5,9-18H,1,6-8,19H2,2-4H3,(H,34,37)
InChIKeySCKWWKZYLTWVJU-UHFFFAOYSA-N
XLogP6.06
TPSA94.81 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500603.52
LogP ≤ 56.06
H-Bond Donors ≤ 51
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

2-[4-[(6-bromo-4-oxo-2-propylquinazolin-3-yl)iminomethyl]-2-methoxy-6-prop-2-enylphenoxy]-N-(4-fluorophenyl)acetamide
CID 126325587
6-bromo-3-[[3-methoxy-4-[(4-methylphenyl)methoxy]-5-prop-2-enylphenyl]methylideneamino]-2-propylquinazolin-4-one
CID 126299834
2-[4-[(6-bromo-2-ethyl-4-oxoquinazolin-3-yl)iminomethyl]-2-iodo-6-methoxyphenoxy]-N-(4-methylphenyl)acetamide
CID 126308336
2-[4-[(6-bromo-4-oxo-2-propan-2-ylquinazolin-3-yl)iminomethyl]-2-methoxy-6-prop-2-enylphenoxy]-N-phenylacetamide
CID 126294766
(2R)-2-[4-[(6-bromo-4-oxo-2-propylquinazolin-3-yl)iminomethyl]-2-methoxy-6-prop-2-enylphenoxy]propanoic acid
CID 126323818
2-[2-bromo-4-[(6-bromo-2-methyl-4-oxoquinazolin-3-yl)iminomethyl]-6-methoxyphenoxy]-N-(4-methylphenyl)acetamide
CID 126290430
2-[2-[(6-bromo-4-oxo-2-propylquinazolin-3-yl)iminomethyl]phenoxy]-N-(4-methylphenyl)acetamide
CID 126336611
6-bromo-3-[(3-ethoxy-4-methoxy-5-prop-2-enylphenyl)methylideneamino]-2-propylquinazolin-4-one
CID 126325831
2-[4-[(6-bromo-2-methyl-4-oxoquinazolin-3-yl)iminomethyl]-2-iodo-6-methoxyphenoxy]-N-(4-methylphenyl)acetamide
CID 126308407
2-[4-[(6-bromo-2-methyl-4-oxoquinazolin-3-yl)iminomethyl]-2-methoxy-6-prop-2-enylphenoxy]-N-(2-methylphenyl)acetamide
CID 126296554
2-[3-[(6-bromo-2-butyl-4-oxoquinazolin-3-yl)iminomethyl]phenoxy]-N-(4-methylphenyl)acetamide
CID 126315348
2-[4-[(6-bromo-2-butyl-4-oxoquinazolin-3-yl)iminomethyl]-2-methoxyphenoxy]-N-(4-chlorophenyl)acetamide
CID 126318837

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(6-bromo-4-oxo-2-propylquinazolin-3-yl)iminomethyl]-2-methoxy-6-prop-2-enylphenoxy]-N-(4-methylphenyl)acetamide?
The IUPAC name of 2-[4-[(6-bromo-4-oxo-2-propylquinazolin-3-yl)iminomethyl]-2-methoxy-6-prop-2-enylphenoxy]-N-(4-methylphenyl)acetamide (CID 126320719) is 2-[4-[(6-bromo-4-oxo-2-propylquinazolin-3-yl)iminomethyl]-2-methoxy-6-prop-2-enylphenoxy]-N-(4-methylphenyl)acetamide.
What is the SMILES notation for 2-[4-[(6-bromo-4-oxo-2-propylquinazolin-3-yl)iminomethyl]-2-methoxy-6-prop-2-enylphenoxy]-N-(4-methylphenyl)acetamide?
The canonical SMILES for 2-[4-[(6-bromo-4-oxo-2-propylquinazolin-3-yl)iminomethyl]-2-methoxy-6-prop-2-enylphenoxy]-N-(4-methylphenyl)acetamide is C=CCc1cc(C=Nn2c(CCC)nc3ccc(Br)cc3c2=O)cc(OC)c1OCC(=O)Nc1ccc(C)cc1.
What is the InChIKey of 2-[4-[(6-bromo-4-oxo-2-propylquinazolin-3-yl)iminomethyl]-2-methoxy-6-prop-2-enylphenoxy]-N-(4-methylphenyl)acetamide?
The InChIKey is SCKWWKZYLTWVJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H31BrN4O4/c1-5-7-22-15-21(16-27(39-4)30(22)40-19-29(37)34-24-12-9-20(3)10-13-24)18-33-36-28(8-6-2)35-26-14-11-23(32)17-25(26)31(36)38/h5,9-18H,1,6-8,19H2,2-4H3,(H,34,37).
What are the key properties of 2-[4-[(6-bromo-4-oxo-2-propylquinazolin-3-yl)iminomethyl]-2-methoxy-6-prop-2-enylphenoxy]-N-(4-methylphenyl)acetamide?
2-[4-[(6-bromo-4-oxo-2-propylquinazolin-3-yl)iminomethyl]-2-methoxy-6-prop-2-enylphenoxy]-N-(4-methylphenyl)acetamide has a molecular weight of 603.52 g/mol, XLogP of 6.06, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(6-bromo-4-oxo-2-propylquinazolin-3-yl)iminomethyl]-2-methoxy-6-prop-2-enylphenoxy]-N-(4-methylphenyl)acetamide is sourced from PubChem (CID 126320719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).