6-bromo-3-[[2-[(4-bromophenyl)methoxy]naphthalen-1-yl]methylideneamino]-2-[(2S)-butan-2-yl]quinazolin-4-one

C30H25Br2N3O2 — CID 126327916

IUPAC6-bromo-3-[[2-[(4-bromophenyl)methoxy]naphthalen-1-yl]methylideneamino]-2-[(2S)-butan-2-yl]quinazolin-4-one
SMILESCC[C@H](C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1c(OCc2ccc(Br)cc2)ccc2ccccc12
InChIInChI=1S/C30H25Br2N3O2/c1-3-19(2)29-34-27-14-13-23(32)16-25(27)30(36)35(29)33-17-26-24-7-5-4-6-21(24)10-15-28(26)37-18-20-8-11-22(31)12-9-20/h4-17,19H,3,18H2,1-2H3/t19-/m0/s1
InChIKeyJEPRWTFSDHEIDM-IBGZPJMESA-N
MW619.36 g/mol
LogP8.05
Rot. Bonds7

About 6-bromo-3-[[2-[(4-bromophenyl)methoxy]naphthalen-1-yl]methylideneamino]-2-[(2S)-butan-2-yl]quinazolin-4-one

6-bromo-3-[[2-[(4-bromophenyl)methoxy]naphthalen-1-yl]methylideneamino]-2-[(2S)-butan-2-yl]quinazolin-4-one (PubChem CID 126327916) has the molecular formula C30H25Br2N3O2 and a molecular weight of 619.36 g/mol. Its IUPAC name is 6-bromo-3-[[2-[(4-bromophenyl)methoxy]naphthalen-1-yl]methylideneamino]-2-[(2S)-butan-2-yl]quinazolin-4-one.

Molecular Properties

Compound Name6-bromo-3-[[2-[(4-bromophenyl)methoxy]naphthalen-1-yl]methylideneamino]-2-[(2S)-butan-2-yl]quinazolin-4-one
PubChem CID126327916
Molecular FormulaC30H25Br2N3O2
Molecular Weight619.36 g/mol
Exact Mass617.03
IUPAC Name6-bromo-3-[[2-[(4-bromophenyl)methoxy]naphthalen-1-yl]methylideneamino]-2-[(2S)-butan-2-yl]quinazolin-4-one
SMILESCC[C@H](C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1c(OCc2ccc(Br)cc2)ccc2ccccc12
InChIInChI=1S/C30H25Br2N3O2/c1-3-19(2)29-34-27-14-13-23(32)16-25(27)30(36)35(29)33-17-26-24-7-5-4-6-21(24)10-15-28(26)37-18-20-8-11-22(31)12-9-20/h4-17,19H,3,18H2,1-2H3/t19-/m0/s1
InChIKeyJEPRWTFSDHEIDM-IBGZPJMESA-N
XLogP8.05
TPSA56.48 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500619.36
LogP ≤ 58.05
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-[(2S)-butan-2-yl]-3-[[2-[(3,4-dichlorophenyl)methoxy]naphthalen-1-yl]methylideneamino]quinazolin-4-one
CID 126316681
6-bromo-2-[(2S)-butan-2-yl]-3-[[2-[(2S)-butan-2-yl]oxynaphthalen-1-yl]methylideneamino]quinazolin-4-one
CID 126329961
methyl 2-[1-[[6-bromo-2-[(2S)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]naphthalen-2-yl]oxyacetate
CID 126319878
6-bromo-3-[[2-[(4-nitrophenyl)methoxy]naphthalen-1-yl]methylideneamino]-2-propan-2-ylquinazolin-4-one
CID 126294695
6-bromo-2-[(2R)-butan-2-yl]-3-[[2-[(4-chlorophenyl)methoxy]phenyl]methylideneamino]quinazolin-4-one
CID 126318506
6-bromo-2-ethyl-3-[(2-phenylmethoxynaphthalen-1-yl)methylideneamino]quinazolin-4-one
CID 126292473
6-bromo-3-[[4-[(4-bromophenyl)methoxy]-3-iodophenyl]methylideneamino]-2-[(2R)-butan-2-yl]quinazolin-4-one
CID 126337170
6-bromo-3-[[2-[(4-fluorophenyl)methoxy]naphthalen-1-yl]methylideneamino]-2-methylquinazolin-4-one
CID 126307007
3-[[2-(1,3-benzodioxol-5-ylmethoxy)naphthalen-1-yl]methylideneamino]-6-bromo-2-propan-2-ylquinazolin-4-one
CID 126304883
ethyl (2R)-2-[1-[[6-bromo-2-[(2S)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]naphthalen-2-yl]oxypropanoate
CID 126332204
6-bromo-3-[[2-[(4-bromophenyl)methoxy]-5-nitrophenyl]methylideneamino]-2-[(2R)-butan-2-yl]quinazolin-4-one
CID 126328393
6-bromo-2-[(2S)-butan-2-yl]-3-[[2-[(3,4-dichlorophenyl)methoxy]phenyl]methylideneamino]quinazolin-4-one
CID 126334339

Frequently Asked Questions

What is the IUPAC name of 6-bromo-3-[[2-[(4-bromophenyl)methoxy]naphthalen-1-yl]methylideneamino]-2-[(2S)-butan-2-yl]quinazolin-4-one?
The IUPAC name of 6-bromo-3-[[2-[(4-bromophenyl)methoxy]naphthalen-1-yl]methylideneamino]-2-[(2S)-butan-2-yl]quinazolin-4-one (CID 126327916) is 6-bromo-3-[[2-[(4-bromophenyl)methoxy]naphthalen-1-yl]methylideneamino]-2-[(2S)-butan-2-yl]quinazolin-4-one.
What is the SMILES notation for 6-bromo-3-[[2-[(4-bromophenyl)methoxy]naphthalen-1-yl]methylideneamino]-2-[(2S)-butan-2-yl]quinazolin-4-one?
The canonical SMILES for 6-bromo-3-[[2-[(4-bromophenyl)methoxy]naphthalen-1-yl]methylideneamino]-2-[(2S)-butan-2-yl]quinazolin-4-one is CC[C@H](C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1c(OCc2ccc(Br)cc2)ccc2ccccc12.
What is the InChIKey of 6-bromo-3-[[2-[(4-bromophenyl)methoxy]naphthalen-1-yl]methylideneamino]-2-[(2S)-butan-2-yl]quinazolin-4-one?
The InChIKey is JEPRWTFSDHEIDM-IBGZPJMESA-N. The full InChI is InChI=1S/C30H25Br2N3O2/c1-3-19(2)29-34-27-14-13-23(32)16-25(27)30(36)35(29)33-17-26-24-7-5-4-6-21(24)10-15-28(26)37-18-20-8-11-22(31)12-9-20/h4-17,19H,3,18H2,1-2H3/t19-/m0/s1.
What are the key properties of 6-bromo-3-[[2-[(4-bromophenyl)methoxy]naphthalen-1-yl]methylideneamino]-2-[(2S)-butan-2-yl]quinazolin-4-one?
6-bromo-3-[[2-[(4-bromophenyl)methoxy]naphthalen-1-yl]methylideneamino]-2-[(2S)-butan-2-yl]quinazolin-4-one has a molecular weight of 619.36 g/mol, XLogP of 8.05, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-3-[[2-[(4-bromophenyl)methoxy]naphthalen-1-yl]methylideneamino]-2-[(2S)-butan-2-yl]quinazolin-4-one is sourced from PubChem (CID 126327916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).