6-bromo-2-ethyl-3-[(2-phenylmethoxynaphthalen-1-yl)methylideneamino]quinazolin-4-one

C28H22BrN3O2 — CID 126292473

IUPAC6-bromo-2-ethyl-3-[(2-phenylmethoxynaphthalen-1-yl)methylideneamino]quinazolin-4-one
SMILESCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1c(OCc2ccccc2)ccc2ccccc12
InChIInChI=1S/C28H22BrN3O2/c1-2-27-31-25-14-13-21(29)16-23(25)28(33)32(27)30-17-24-22-11-7-6-10-20(22)12-15-26(24)34-18-19-8-4-3-5-9-19/h3-17H,2,18H2,1H3
InChIKeyYIQFLKRZMLEYFV-UHFFFAOYSA-N
MW512.41 g/mol
LogP6.34
Rot. Bonds6

About 6-bromo-2-ethyl-3-[(2-phenylmethoxynaphthalen-1-yl)methylideneamino]quinazolin-4-one

6-bromo-2-ethyl-3-[(2-phenylmethoxynaphthalen-1-yl)methylideneamino]quinazolin-4-one (PubChem CID 126292473) has the molecular formula C28H22BrN3O2 and a molecular weight of 512.41 g/mol. Its IUPAC name is 6-bromo-2-ethyl-3-[(2-phenylmethoxynaphthalen-1-yl)methylideneamino]quinazolin-4-one.

Molecular Properties

Compound Name6-bromo-2-ethyl-3-[(2-phenylmethoxynaphthalen-1-yl)methylideneamino]quinazolin-4-one
PubChem CID126292473
Molecular FormulaC28H22BrN3O2
Molecular Weight512.41 g/mol
Exact Mass511.09
IUPAC Name6-bromo-2-ethyl-3-[(2-phenylmethoxynaphthalen-1-yl)methylideneamino]quinazolin-4-one
SMILESCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1c(OCc2ccccc2)ccc2ccccc12
InChIInChI=1S/C28H22BrN3O2/c1-2-27-31-25-14-13-21(29)16-23(25)28(33)32(27)30-17-24-22-11-7-6-10-20(22)12-15-26(24)34-18-19-8-4-3-5-9-19/h3-17H,2,18H2,1H3
InChIKeyYIQFLKRZMLEYFV-UHFFFAOYSA-N
XLogP6.34
TPSA56.48 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.41
LogP ≤ 56.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

6-bromo-2-ethyl-3-[[2-[(3-nitrophenyl)methoxy]naphthalen-1-yl]methylideneamino]quinazolin-4-one
CID 126287770
6-bromo-3-[[2-[(4-fluorophenyl)methoxy]naphthalen-1-yl]methylideneamino]-2-propylquinazolin-4-one
CID 126331068
6-bromo-2-butyl-3-[[2-[(3-methylphenyl)methoxy]naphthalen-1-yl]methylideneamino]quinazolin-4-one
CID 126336956
6-bromo-3-[[2-[(4-bromophenyl)methoxy]naphthalen-1-yl]methylideneamino]-2-[(2S)-butan-2-yl]quinazolin-4-one
CID 126327916
6-bromo-3-[[2-[(4-fluorophenyl)methoxy]naphthalen-1-yl]methylideneamino]-2-methylquinazolin-4-one
CID 126307007
6-bromo-2-butyl-3-[[2-[(3,4-dichlorophenyl)methoxy]naphthalen-1-yl]methylideneamino]quinazolin-4-one
CID 126331221
6-bromo-2-butyl-3-[[2-[(3-nitrophenyl)methoxy]naphthalen-1-yl]methylideneamino]quinazolin-4-one
CID 126308755
ethyl (2R)-2-[1-[(6-bromo-2-ethyl-4-oxoquinazolin-3-yl)iminomethyl]naphthalen-2-yl]oxypropanoate
CID 126292505
6-bromo-3-[[2-[(4-nitrophenyl)methoxy]naphthalen-1-yl]methylideneamino]-2-propan-2-ylquinazolin-4-one
CID 126294695
6-bromo-2-[(2S)-butan-2-yl]-3-[[2-[(3,4-dichlorophenyl)methoxy]naphthalen-1-yl]methylideneamino]quinazolin-4-one
CID 126316681
6-bromo-3-[[3-bromo-4-[(4-chlorophenyl)methoxy]phenyl]methylideneamino]-2-ethylquinazolin-4-one
CID 126307778
6-bromo-2-ethyl-3-[(2-prop-2-enoxyphenyl)methylideneamino]quinazolin-4-one
CID 126306350

Frequently Asked Questions

What is the IUPAC name of 6-bromo-2-ethyl-3-[(2-phenylmethoxynaphthalen-1-yl)methylideneamino]quinazolin-4-one?
The IUPAC name of 6-bromo-2-ethyl-3-[(2-phenylmethoxynaphthalen-1-yl)methylideneamino]quinazolin-4-one (CID 126292473) is 6-bromo-2-ethyl-3-[(2-phenylmethoxynaphthalen-1-yl)methylideneamino]quinazolin-4-one.
What is the SMILES notation for 6-bromo-2-ethyl-3-[(2-phenylmethoxynaphthalen-1-yl)methylideneamino]quinazolin-4-one?
The canonical SMILES for 6-bromo-2-ethyl-3-[(2-phenylmethoxynaphthalen-1-yl)methylideneamino]quinazolin-4-one is CCc1nc2ccc(Br)cc2c(=O)n1N=Cc1c(OCc2ccccc2)ccc2ccccc12.
What is the InChIKey of 6-bromo-2-ethyl-3-[(2-phenylmethoxynaphthalen-1-yl)methylideneamino]quinazolin-4-one?
The InChIKey is YIQFLKRZMLEYFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H22BrN3O2/c1-2-27-31-25-14-13-21(29)16-23(25)28(33)32(27)30-17-24-22-11-7-6-10-20(22)12-15-26(24)34-18-19-8-4-3-5-9-19/h3-17H,2,18H2,1H3.
What are the key properties of 6-bromo-2-ethyl-3-[(2-phenylmethoxynaphthalen-1-yl)methylideneamino]quinazolin-4-one?
6-bromo-2-ethyl-3-[(2-phenylmethoxynaphthalen-1-yl)methylideneamino]quinazolin-4-one has a molecular weight of 512.41 g/mol, XLogP of 6.34, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-2-ethyl-3-[(2-phenylmethoxynaphthalen-1-yl)methylideneamino]quinazolin-4-one is sourced from PubChem (CID 126292473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).