6-bromo-2-tert-butyl-3-[[2-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methylideneamino]quinazolin-4-one

C25H27BrN4O4 — CID 126297960

IUPAC6-bromo-2-tert-butyl-3-[[2-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methylideneamino]quinazolin-4-one
SMILESCC(C)(C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1ccccc1OCC(=O)N1CCOCC1
InChIInChI=1S/C25H27BrN4O4/c1-25(2,3)24-28-20-9-8-18(26)14-19(20)23(32)30(24)27-15-17-6-4-5-7-21(17)34-16-22(31)29-10-12-33-13-11-29/h4-9,14-15H,10-13,16H2,1-3H3
InChIKeyBYFNQDKUJUDZDP-UHFFFAOYSA-N
MW527.42 g/mol
LogP3.58
Rot. Bonds5

About 6-bromo-2-tert-butyl-3-[[2-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methylideneamino]quinazolin-4-one

6-bromo-2-tert-butyl-3-[[2-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methylideneamino]quinazolin-4-one (PubChem CID 126297960) has the molecular formula C25H27BrN4O4 and a molecular weight of 527.42 g/mol. Its IUPAC name is 6-bromo-2-tert-butyl-3-[[2-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methylideneamino]quinazolin-4-one.

Molecular Properties

Compound Name6-bromo-2-tert-butyl-3-[[2-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methylideneamino]quinazolin-4-one
PubChem CID126297960
Molecular FormulaC25H27BrN4O4
Molecular Weight527.42 g/mol
Exact Mass526.12
IUPAC Name6-bromo-2-tert-butyl-3-[[2-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methylideneamino]quinazolin-4-one
SMILESCC(C)(C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1ccccc1OCC(=O)N1CCOCC1
InChIInChI=1S/C25H27BrN4O4/c1-25(2,3)24-28-20-9-8-18(26)14-19(20)23(32)30(24)27-15-17-6-4-5-7-21(17)34-16-22(31)29-10-12-33-13-11-29/h4-9,14-15H,10-13,16H2,1-3H3
InChIKeyBYFNQDKUJUDZDP-UHFFFAOYSA-N
XLogP3.58
TPSA86.02 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500527.42
LogP ≤ 53.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 6-bromo-2-tert-butyl-3-[[2-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methylideneamino]quinazolin-4-one with MolForge

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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
ethyl 2-[2-[(6-bromo-2-tert-butyl-4-oxoquinazolin-3-yl)iminomethyl]phenoxy]acetate
CID 126301754
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
4-[[2-[(6-bromo-2-tert-butyl-4-oxoquinazolin-3-yl)iminomethyl]phenoxy]methyl]benzoic acid
CID 126307833
6-bromo-3-[[3-bromo-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methylideneamino]-2-ethylquinazolin-4-one
CID 126297741
6-bromo-3-[[3,5-diiodo-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methylideneamino]-2-methylquinazolin-4-one
CID 126313252
6-bromo-2-[(2S)-butan-2-yl]-3-[[2-(2-morpholin-4-yl-2-oxoethoxy)naphthalen-1-yl]methylideneamino]quinazolin-4-one
CID 126325316
6-bromo-2-tert-butyl-3-[[2-[(4-chlorophenyl)methoxy]phenyl]methylideneamino]quinazolin-4-one
CID 126309343
6-bromo-2-[(2S)-butan-2-yl]-3-[[4-(dimethylamino)-2-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methylideneamino]quinazolin-4-one
CID 126329742
6-bromo-3-[[3-bromo-5-methoxy-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methylideneamino]-2-methylquinazolin-4-one
CID 126292844
6-bromo-2-tert-butyl-3-[[2-(2,2-dimethylpropoxy)-3-methoxyphenyl]methylideneamino]quinazolin-4-one
CID 126310696
ethyl (2R)-2-[2-[(6-bromo-2-tert-butyl-4-oxoquinazolin-3-yl)iminomethyl]phenoxy]propanoate
CID 126309781

Frequently Asked Questions

What is the IUPAC name of 6-bromo-2-tert-butyl-3-[[2-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methylideneamino]quinazolin-4-one?
The IUPAC name of 6-bromo-2-tert-butyl-3-[[2-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methylideneamino]quinazolin-4-one (CID 126297960) is 6-bromo-2-tert-butyl-3-[[2-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methylideneamino]quinazolin-4-one.
What is the SMILES notation for 6-bromo-2-tert-butyl-3-[[2-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methylideneamino]quinazolin-4-one?
The canonical SMILES for 6-bromo-2-tert-butyl-3-[[2-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methylideneamino]quinazolin-4-one is CC(C)(C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1ccccc1OCC(=O)N1CCOCC1.
What is the InChIKey of 6-bromo-2-tert-butyl-3-[[2-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methylideneamino]quinazolin-4-one?
The InChIKey is BYFNQDKUJUDZDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27BrN4O4/c1-25(2,3)24-28-20-9-8-18(26)14-19(20)23(32)30(24)27-15-17-6-4-5-7-21(17)34-16-22(31)29-10-12-33-13-11-29/h4-9,14-15H,10-13,16H2,1-3H3.
What are the key properties of 6-bromo-2-tert-butyl-3-[[2-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methylideneamino]quinazolin-4-one?
6-bromo-2-tert-butyl-3-[[2-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methylideneamino]quinazolin-4-one has a molecular weight of 527.42 g/mol, XLogP of 3.58, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-2-tert-butyl-3-[[2-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methylideneamino]quinazolin-4-one is sourced from PubChem (CID 126297960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).