6-bromo-2-butyl-3-[[3-ethoxy-4-(2-morpholin-4-yl-2-oxoethoxy)-5-prop-2-enylphenyl]methylideneamino]quinazolin-4-one

C30H35BrN4O5 — CID 126329815

IUPAC6-bromo-2-butyl-3-[[3-ethoxy-4-(2-morpholin-4-yl-2-oxoethoxy)-5-prop-2-enylphenyl]methylideneamino]quinazolin-4-one
SMILESC=CCc1cc(C=Nn2c(CCCC)nc3ccc(Br)cc3c2=O)cc(OCC)c1OCC(=O)N1CCOCC1
InChIInChI=1S/C30H35BrN4O5/c1-4-7-9-27-33-25-11-10-23(31)18-24(25)30(37)35(27)32-19-21-16-22(8-5-2)29(26(17-21)39-6-3)40-20-28(36)34-12-14-38-15-13-34/h5,10-11,16-19H,2,4,6-9,12-15,20H2,1,3H3
InChIKeyOZAHUKWGCCDVPC-UHFFFAOYSA-N
MW611.54 g/mol
LogP4.75
Rot. Bonds12

About 6-bromo-2-butyl-3-[[3-ethoxy-4-(2-morpholin-4-yl-2-oxoethoxy)-5-prop-2-enylphenyl]methylideneamino]quinazolin-4-one

6-bromo-2-butyl-3-[[3-ethoxy-4-(2-morpholin-4-yl-2-oxoethoxy)-5-prop-2-enylphenyl]methylideneamino]quinazolin-4-one (PubChem CID 126329815) has the molecular formula C30H35BrN4O5 and a molecular weight of 611.54 g/mol. Its IUPAC name is 6-bromo-2-butyl-3-[[3-ethoxy-4-(2-morpholin-4-yl-2-oxoethoxy)-5-prop-2-enylphenyl]methylideneamino]quinazolin-4-one.

Molecular Properties

Compound Name6-bromo-2-butyl-3-[[3-ethoxy-4-(2-morpholin-4-yl-2-oxoethoxy)-5-prop-2-enylphenyl]methylideneamino]quinazolin-4-one
PubChem CID126329815
Molecular FormulaC30H35BrN4O5
Molecular Weight611.54 g/mol
Exact Mass610.18
IUPAC Name6-bromo-2-butyl-3-[[3-ethoxy-4-(2-morpholin-4-yl-2-oxoethoxy)-5-prop-2-enylphenyl]methylideneamino]quinazolin-4-one
SMILESC=CCc1cc(C=Nn2c(CCCC)nc3ccc(Br)cc3c2=O)cc(OCC)c1OCC(=O)N1CCOCC1
InChIInChI=1S/C30H35BrN4O5/c1-4-7-9-27-33-25-11-10-23(31)18-24(25)30(37)35(27)32-19-21-16-22(8-5-2)29(26(17-21)39-6-3)40-20-28(36)34-12-14-38-15-13-34/h5,10-11,16-19H,2,4,6-9,12-15,20H2,1,3H3
InChIKeyOZAHUKWGCCDVPC-UHFFFAOYSA-N
XLogP4.75
TPSA95.25 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500611.54
LogP ≤ 54.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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-tert-butyl-3-[[3-ethoxy-4-(2-morpholin-4-yl-2-oxoethoxy)-5-prop-2-enylphenyl]methylideneamino]quinazolin-4-one
CID 126288561
6-bromo-2-butyl-3-[[3,5-diiodo-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methylideneamino]quinazolin-4-one
CID 126318544
3-[[4-[(6-bromo-2-butyl-4-oxoquinazolin-3-yl)iminomethyl]-2-ethoxy-6-prop-2-enylphenoxy]methyl]benzoic acid
CID 126325767
6-bromo-2-[(2S)-butan-2-yl]-3-[[3-methoxy-4-(2-morpholin-4-yl-2-oxoethoxy)-5-prop-2-enylphenyl]methylideneamino]quinazolin-4-one
CID 126330509
6-bromo-3-[(3-ethoxy-4-methoxy-5-prop-2-enylphenyl)methylideneamino]-2-propylquinazolin-4-one
CID 126325831
6-bromo-3-[[3-bromo-5-ethoxy-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methylideneamino]-2-tert-butylquinazolin-4-one
CID 126307055
3-[[4-[(6-bromo-2-butyl-4-oxoquinazolin-3-yl)iminomethyl]-2-methoxy-6-prop-2-enylphenoxy]methyl]benzoic acid
CID 126342647
6-bromo-3-[[3-bromo-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methylideneamino]-2-ethylquinazolin-4-one
CID 126297741
2-[4-[(6-bromo-4-oxo-2-propan-2-ylquinazolin-3-yl)iminomethyl]-2-ethoxy-6-prop-2-enylphenoxy]acetamide
CID 126305002
6-bromo-2-cyclohexyl-3-[[2,3-dibromo-5-ethoxy-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methylideneamino]quinazolin-4-one
CID 126312504
6-bromo-3-[[2-bromo-3-chloro-5-methoxy-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methylideneamino]-2-propylquinazolin-4-one
CID 126342626
(2R)-2-[4-[(6-bromo-4-oxo-2-propylquinazolin-3-yl)iminomethyl]-2-methoxy-6-prop-2-enylphenoxy]propanoic acid
CID 126323818

Frequently Asked Questions

What is the IUPAC name of 6-bromo-2-butyl-3-[[3-ethoxy-4-(2-morpholin-4-yl-2-oxoethoxy)-5-prop-2-enylphenyl]methylideneamino]quinazolin-4-one?
The IUPAC name of 6-bromo-2-butyl-3-[[3-ethoxy-4-(2-morpholin-4-yl-2-oxoethoxy)-5-prop-2-enylphenyl]methylideneamino]quinazolin-4-one (CID 126329815) is 6-bromo-2-butyl-3-[[3-ethoxy-4-(2-morpholin-4-yl-2-oxoethoxy)-5-prop-2-enylphenyl]methylideneamino]quinazolin-4-one.
What is the SMILES notation for 6-bromo-2-butyl-3-[[3-ethoxy-4-(2-morpholin-4-yl-2-oxoethoxy)-5-prop-2-enylphenyl]methylideneamino]quinazolin-4-one?
The canonical SMILES for 6-bromo-2-butyl-3-[[3-ethoxy-4-(2-morpholin-4-yl-2-oxoethoxy)-5-prop-2-enylphenyl]methylideneamino]quinazolin-4-one is C=CCc1cc(C=Nn2c(CCCC)nc3ccc(Br)cc3c2=O)cc(OCC)c1OCC(=O)N1CCOCC1.
What is the InChIKey of 6-bromo-2-butyl-3-[[3-ethoxy-4-(2-morpholin-4-yl-2-oxoethoxy)-5-prop-2-enylphenyl]methylideneamino]quinazolin-4-one?
The InChIKey is OZAHUKWGCCDVPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35BrN4O5/c1-4-7-9-27-33-25-11-10-23(31)18-24(25)30(37)35(27)32-19-21-16-22(8-5-2)29(26(17-21)39-6-3)40-20-28(36)34-12-14-38-15-13-34/h5,10-11,16-19H,2,4,6-9,12-15,20H2,1,3H3.
What are the key properties of 6-bromo-2-butyl-3-[[3-ethoxy-4-(2-morpholin-4-yl-2-oxoethoxy)-5-prop-2-enylphenyl]methylideneamino]quinazolin-4-one?
6-bromo-2-butyl-3-[[3-ethoxy-4-(2-morpholin-4-yl-2-oxoethoxy)-5-prop-2-enylphenyl]methylideneamino]quinazolin-4-one has a molecular weight of 611.54 g/mol, XLogP of 4.75, 12 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-2-butyl-3-[[3-ethoxy-4-(2-morpholin-4-yl-2-oxoethoxy)-5-prop-2-enylphenyl]methylideneamino]quinazolin-4-one is sourced from PubChem (CID 126329815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).