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

C30H35BrN4O5 — CID 126288561

IUPAC6-bromo-2-tert-butyl-3-[[3-ethoxy-4-(2-morpholin-4-yl-2-oxoethoxy)-5-prop-2-enylphenyl]methylideneamino]quinazolin-4-one
SMILESC=CCc1cc(C=Nn2c(C(C)(C)C)nc3ccc(Br)cc3c2=O)cc(OCC)c1OCC(=O)N1CCOCC1
InChIInChI=1S/C30H35BrN4O5/c1-6-8-21-15-20(16-25(39-7-2)27(21)40-19-26(36)34-11-13-38-14-12-34)18-32-35-28(37)23-17-22(31)9-10-24(23)33-29(35)30(3,4)5/h6,9-10,15-18H,1,7-8,11-14,19H2,2-5H3
InChIKeyGRDCGPQVXDUTQO-UHFFFAOYSA-N
MW611.54 g/mol
LogP4.70
Rot. Bonds9

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

6-bromo-2-tert-butyl-3-[[3-ethoxy-4-(2-morpholin-4-yl-2-oxoethoxy)-5-prop-2-enylphenyl]methylideneamino]quinazolin-4-one (PubChem CID 126288561) has the molecular formula C30H35BrN4O5 and a molecular weight of 611.54 g/mol. Its IUPAC name is 6-bromo-2-tert-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-tert-butyl-3-[[3-ethoxy-4-(2-morpholin-4-yl-2-oxoethoxy)-5-prop-2-enylphenyl]methylideneamino]quinazolin-4-one
PubChem CID126288561
Molecular FormulaC30H35BrN4O5
Molecular Weight611.54 g/mol
Exact Mass610.18
IUPAC Name6-bromo-2-tert-butyl-3-[[3-ethoxy-4-(2-morpholin-4-yl-2-oxoethoxy)-5-prop-2-enylphenyl]methylideneamino]quinazolin-4-one
SMILESC=CCc1cc(C=Nn2c(C(C)(C)C)nc3ccc(Br)cc3c2=O)cc(OCC)c1OCC(=O)N1CCOCC1
InChIInChI=1S/C30H35BrN4O5/c1-6-8-21-15-20(16-25(39-7-2)27(21)40-19-26(36)34-11-13-38-14-12-34)18-32-35-28(37)23-17-22(31)9-10-24(23)33-29(35)30(3,4)5/h6,9-10,15-18H,1,7-8,11-14,19H2,2-5H3
InChIKeyGRDCGPQVXDUTQO-UHFFFAOYSA-N
XLogP4.70
TPSA95.25 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500611.54
LogP ≤ 54.70
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-3-[[3-bromo-5-ethoxy-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methylideneamino]-2-tert-butylquinazolin-4-one
CID 126307055
6-bromo-2-butyl-3-[[3-ethoxy-4-(2-morpholin-4-yl-2-oxoethoxy)-5-prop-2-enylphenyl]methylideneamino]quinazolin-4-one
CID 126329815
(2S)-2-[4-[(6-bromo-2-tert-butyl-4-oxoquinazolin-3-yl)iminomethyl]-2-ethoxy-6-prop-2-enylphenoxy]propanoic acid
CID 126289742
3-[[4-(1,3-benzodioxol-5-ylmethoxy)-3-ethoxy-5-prop-2-enylphenyl]methylideneamino]-6-bromo-2-tert-butylquinazolin-4-one
CID 126305487
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-2-tert-butyl-3-[(3-ethoxy-4-phenylmethoxy-5-prop-2-enylphenyl)methylideneamino]quinazolin-4-one
CID 126299211
6-bromo-2-tert-butyl-3-[[2-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methylideneamino]quinazolin-4-one
CID 126297960
6-bromo-3-[(3-bromo-5-ethoxy-4-prop-2-enoxyphenyl)methylideneamino]-2-tert-butylquinazolin-4-one
CID 126304111
6-bromo-3-[(3-bromo-4,5-diethoxyphenyl)methylideneamino]-2-tert-butylquinazolin-4-one
CID 126313468
[4-[(6-bromo-2-tert-butyl-4-oxoquinazolin-3-yl)iminomethyl]-2-methoxy-6-prop-2-enylphenyl] acetate
CID 126305715
6-bromo-3-[(3-bromo-5-ethoxy-4-methoxyphenyl)methylideneamino]-2-tert-butylquinazolin-4-one
CID 126302214
6-bromo-2-tert-butyl-3-[[3-ethoxy-4-[(3-nitrophenyl)methoxy]-5-prop-2-enylphenyl]methylideneamino]quinazolin-4-one
CID 126312056

Frequently Asked Questions

What is the IUPAC name of 6-bromo-2-tert-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-tert-butyl-3-[[3-ethoxy-4-(2-morpholin-4-yl-2-oxoethoxy)-5-prop-2-enylphenyl]methylideneamino]quinazolin-4-one (CID 126288561) is 6-bromo-2-tert-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-tert-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-tert-butyl-3-[[3-ethoxy-4-(2-morpholin-4-yl-2-oxoethoxy)-5-prop-2-enylphenyl]methylideneamino]quinazolin-4-one is C=CCc1cc(C=Nn2c(C(C)(C)C)nc3ccc(Br)cc3c2=O)cc(OCC)c1OCC(=O)N1CCOCC1.
What is the InChIKey of 6-bromo-2-tert-butyl-3-[[3-ethoxy-4-(2-morpholin-4-yl-2-oxoethoxy)-5-prop-2-enylphenyl]methylideneamino]quinazolin-4-one?
The InChIKey is GRDCGPQVXDUTQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35BrN4O5/c1-6-8-21-15-20(16-25(39-7-2)27(21)40-19-26(36)34-11-13-38-14-12-34)18-32-35-28(37)23-17-22(31)9-10-24(23)33-29(35)30(3,4)5/h6,9-10,15-18H,1,7-8,11-14,19H2,2-5H3.
What are the key properties of 6-bromo-2-tert-butyl-3-[[3-ethoxy-4-(2-morpholin-4-yl-2-oxoethoxy)-5-prop-2-enylphenyl]methylideneamino]quinazolin-4-one?
6-bromo-2-tert-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 4.70, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-2-tert-butyl-3-[[3-ethoxy-4-(2-morpholin-4-yl-2-oxoethoxy)-5-prop-2-enylphenyl]methylideneamino]quinazolin-4-one is sourced from PubChem (CID 126288561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).