6-bromo-3-[[4-[(2R)-butan-2-yl]oxyphenyl]methylideneamino]-2-butylquinazolin-4-one

C23H26BrN3O2 — CID 126327054

IUPAC6-bromo-3-[[4-[(2R)-butan-2-yl]oxyphenyl]methylideneamino]-2-butylquinazolin-4-one
SMILESCCCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(O[C@H](C)CC)cc1
InChIInChI=1S/C23H26BrN3O2/c1-4-6-7-22-26-21-13-10-18(24)14-20(21)23(28)27(22)25-15-17-8-11-19(12-9-17)29-16(3)5-2/h8-16H,4-7H2,1-3H3/t16-/m1/s1
InChIKeyFSVYOKIMDVITCB-MRXNPFEDSA-N
MW456.38 g/mol
LogP5.56
Rot. Bonds8

About 6-bromo-3-[[4-[(2R)-butan-2-yl]oxyphenyl]methylideneamino]-2-butylquinazolin-4-one

6-bromo-3-[[4-[(2R)-butan-2-yl]oxyphenyl]methylideneamino]-2-butylquinazolin-4-one (PubChem CID 126327054) has the molecular formula C23H26BrN3O2 and a molecular weight of 456.38 g/mol. Its IUPAC name is 6-bromo-3-[[4-[(2R)-butan-2-yl]oxyphenyl]methylideneamino]-2-butylquinazolin-4-one.

Molecular Properties

Compound Name6-bromo-3-[[4-[(2R)-butan-2-yl]oxyphenyl]methylideneamino]-2-butylquinazolin-4-one
PubChem CID126327054
Molecular FormulaC23H26BrN3O2
Molecular Weight456.38 g/mol
Exact Mass455.12
IUPAC Name6-bromo-3-[[4-[(2R)-butan-2-yl]oxyphenyl]methylideneamino]-2-butylquinazolin-4-one
SMILESCCCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(O[C@H](C)CC)cc1
InChIInChI=1S/C23H26BrN3O2/c1-4-6-7-22-26-21-13-10-18(24)14-20(21)23(28)27(22)25-15-17-8-11-19(12-9-17)29-16(3)5-2/h8-16H,4-7H2,1-3H3/t16-/m1/s1
InChIKeyFSVYOKIMDVITCB-MRXNPFEDSA-N
XLogP5.56
TPSA56.48 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.38
LogP ≤ 55.56
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-3-[[3-bromo-4-[(2S)-butan-2-yl]oxyphenyl]methylideneamino]-2-butylquinazolin-4-one
CID 126332214
6-bromo-3-[[4-[(2S)-butan-2-yl]oxy-3-chlorophenyl]methylideneamino]-2-butylquinazolin-4-one
CID 126320158
6-bromo-3-[[3-[(2S)-butan-2-yl]oxyphenyl]methylideneamino]-2-propylquinazolin-4-one
CID 126316193
6-bromo-3-[[4-[(2S)-butan-2-yl]oxy-3,5-dichlorophenyl]methylideneamino]-2-propylquinazolin-4-one
CID 126343424
6-bromo-2-butyl-3-[(4-chlorophenyl)methylideneamino]quinazolin-4-one
CID 126329248
6-bromo-3-[[4-[(2R)-butan-2-yl]oxy-3,5-dimethoxyphenyl]methylideneamino]-2-propylquinazolin-4-one
CID 126320755
2-[4-[(6-bromo-2-butyl-4-oxoquinazolin-3-yl)iminomethyl]phenoxy]acetic acid
CID 126332392
6-bromo-3-[[4-[(2S)-butan-2-yl]oxy-3-chlorophenyl]methylideneamino]-2-propylquinazolin-4-one
CID 126325578
6-bromo-3-[[3-bromo-4-[(2R)-butan-2-yl]oxy-5-nitrophenyl]methylideneamino]-2-butylquinazolin-4-one
CID 126341533
6-bromo-3-[[2-[(2R)-butan-2-yl]oxy-5-chloro-3-methoxyphenyl]methylideneamino]-2-butylquinazolin-4-one
CID 126317232
6-bromo-2-butyl-3-[(3,5-dibromo-4-methoxyphenyl)methylideneamino]quinazolin-4-one
CID 126321576
6-bromo-3-[[4-[(2S)-butan-2-yl]oxy-3-iodo-5-methoxyphenyl]methylideneamino]-2-propylquinazolin-4-one
CID 126304225

Frequently Asked Questions

What is the IUPAC name of 6-bromo-3-[[4-[(2R)-butan-2-yl]oxyphenyl]methylideneamino]-2-butylquinazolin-4-one?
The IUPAC name of 6-bromo-3-[[4-[(2R)-butan-2-yl]oxyphenyl]methylideneamino]-2-butylquinazolin-4-one (CID 126327054) is 6-bromo-3-[[4-[(2R)-butan-2-yl]oxyphenyl]methylideneamino]-2-butylquinazolin-4-one.
What is the SMILES notation for 6-bromo-3-[[4-[(2R)-butan-2-yl]oxyphenyl]methylideneamino]-2-butylquinazolin-4-one?
The canonical SMILES for 6-bromo-3-[[4-[(2R)-butan-2-yl]oxyphenyl]methylideneamino]-2-butylquinazolin-4-one is CCCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(O[C@H](C)CC)cc1.
What is the InChIKey of 6-bromo-3-[[4-[(2R)-butan-2-yl]oxyphenyl]methylideneamino]-2-butylquinazolin-4-one?
The InChIKey is FSVYOKIMDVITCB-MRXNPFEDSA-N. The full InChI is InChI=1S/C23H26BrN3O2/c1-4-6-7-22-26-21-13-10-18(24)14-20(21)23(28)27(22)25-15-17-8-11-19(12-9-17)29-16(3)5-2/h8-16H,4-7H2,1-3H3/t16-/m1/s1.
What are the key properties of 6-bromo-3-[[4-[(2R)-butan-2-yl]oxyphenyl]methylideneamino]-2-butylquinazolin-4-one?
6-bromo-3-[[4-[(2R)-butan-2-yl]oxyphenyl]methylideneamino]-2-butylquinazolin-4-one has a molecular weight of 456.38 g/mol, XLogP of 5.56, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-3-[[4-[(2R)-butan-2-yl]oxyphenyl]methylideneamino]-2-butylquinazolin-4-one is sourced from PubChem (CID 126327054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).