6-bromo-2-[(2S)-butan-2-yl]-3-[[4-(2,2-dimethylpropoxy)phenyl]methylideneamino]quinazolin-4-one

C24H28BrN3O2 — CID 126320126

IUPAC6-bromo-2-[(2S)-butan-2-yl]-3-[[4-(2,2-dimethylpropoxy)phenyl]methylideneamino]quinazolin-4-one
SMILESCC[C@H](C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(OCC(C)(C)C)cc1
InChIInChI=1S/C24H28BrN3O2/c1-6-16(2)22-27-21-12-9-18(25)13-20(21)23(29)28(22)26-14-17-7-10-19(11-8-17)30-15-24(3,4)5/h7-14,16H,6,15H2,1-5H3/t16-/m0/s1
InChIKeyDNHRFIZCFYKWBF-INIZCTEOSA-N
MW470.41 g/mol
LogP5.98
Rot. Bonds6

About 6-bromo-2-[(2S)-butan-2-yl]-3-[[4-(2,2-dimethylpropoxy)phenyl]methylideneamino]quinazolin-4-one

6-bromo-2-[(2S)-butan-2-yl]-3-[[4-(2,2-dimethylpropoxy)phenyl]methylideneamino]quinazolin-4-one (PubChem CID 126320126) has the molecular formula C24H28BrN3O2 and a molecular weight of 470.41 g/mol. Its IUPAC name is 6-bromo-2-[(2S)-butan-2-yl]-3-[[4-(2,2-dimethylpropoxy)phenyl]methylideneamino]quinazolin-4-one.

Molecular Properties

Compound Name6-bromo-2-[(2S)-butan-2-yl]-3-[[4-(2,2-dimethylpropoxy)phenyl]methylideneamino]quinazolin-4-one
PubChem CID126320126
Molecular FormulaC24H28BrN3O2
Molecular Weight470.41 g/mol
Exact Mass469.14
IUPAC Name6-bromo-2-[(2S)-butan-2-yl]-3-[[4-(2,2-dimethylpropoxy)phenyl]methylideneamino]quinazolin-4-one
SMILESCC[C@H](C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(OCC(C)(C)C)cc1
InChIInChI=1S/C24H28BrN3O2/c1-6-16(2)22-27-21-12-9-18(25)13-20(21)23(29)28(22)26-14-17-7-10-19(11-8-17)30-15-24(3,4)5/h7-14,16H,6,15H2,1-5H3/t16-/m0/s1
InChIKeyDNHRFIZCFYKWBF-INIZCTEOSA-N
XLogP5.98
TPSA56.48 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.41
LogP ≤ 55.98
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-(2,2-dimethylpropoxy)phenyl]methylideneamino]-2-[(2S)-butan-2-yl]quinazolin-4-one
CID 126329981
6-bromo-3-[(4-bromophenyl)methylideneamino]-2-[(2R)-butan-2-yl]quinazolin-4-one
CID 126318011
6-bromo-2-[(2S)-butan-2-yl]-3-[(4-propan-2-yloxyphenyl)methylideneamino]quinazolin-4-one
CID 126322331
6-bromo-2-[(2S)-butan-2-yl]-3-[(4-prop-2-ynoxyphenyl)methylideneamino]quinazolin-4-one
CID 126338697
6-bromo-2-[(2S)-butan-2-yl]-3-[[3-chloro-4-(2,2-dimethylpropoxy)-5-ethoxyphenyl]methylideneamino]quinazolin-4-one
CID 126328526
6-bromo-3-[[2-bromo-4-(2,2-dimethylpropoxy)-5-methoxyphenyl]methylideneamino]-2-[(2R)-butan-2-yl]quinazolin-4-one
CID 126316056
6-bromo-2-[(2R)-butan-2-yl]-3-[[2,3-dibromo-4-(2,2-dimethylpropoxy)-5-methoxyphenyl]methylideneamino]quinazolin-4-one
CID 126315357
6-bromo-2-[(2R)-butan-2-yl]-3-[(3,5-dibromo-4-ethoxyphenyl)methylideneamino]quinazolin-4-one
CID 126315182
6-bromo-3-[[5-bromo-2-(2,2-dimethylpropoxy)-3-nitrophenyl]methylideneamino]-2-[(2S)-butan-2-yl]quinazolin-4-one
CID 126322370
2-[4-[[6-bromo-2-[(2R)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]phenoxy]-N-(4-chlorophenyl)acetamide
CID 126340985
6-bromo-3-[[3-bromo-4-(2,2-dimethylpropoxy)phenyl]methylideneamino]-2-propan-2-ylquinazolin-4-one
CID 126287742
6-bromo-2-[(2S)-butan-2-yl]-3-[(3-chlorophenyl)methylideneamino]quinazolin-4-one
CID 126323471

Frequently Asked Questions

What is the IUPAC name of 6-bromo-2-[(2S)-butan-2-yl]-3-[[4-(2,2-dimethylpropoxy)phenyl]methylideneamino]quinazolin-4-one?
The IUPAC name of 6-bromo-2-[(2S)-butan-2-yl]-3-[[4-(2,2-dimethylpropoxy)phenyl]methylideneamino]quinazolin-4-one (CID 126320126) is 6-bromo-2-[(2S)-butan-2-yl]-3-[[4-(2,2-dimethylpropoxy)phenyl]methylideneamino]quinazolin-4-one.
What is the SMILES notation for 6-bromo-2-[(2S)-butan-2-yl]-3-[[4-(2,2-dimethylpropoxy)phenyl]methylideneamino]quinazolin-4-one?
The canonical SMILES for 6-bromo-2-[(2S)-butan-2-yl]-3-[[4-(2,2-dimethylpropoxy)phenyl]methylideneamino]quinazolin-4-one is CC[C@H](C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(OCC(C)(C)C)cc1.
What is the InChIKey of 6-bromo-2-[(2S)-butan-2-yl]-3-[[4-(2,2-dimethylpropoxy)phenyl]methylideneamino]quinazolin-4-one?
The InChIKey is DNHRFIZCFYKWBF-INIZCTEOSA-N. The full InChI is InChI=1S/C24H28BrN3O2/c1-6-16(2)22-27-21-12-9-18(25)13-20(21)23(29)28(22)26-14-17-7-10-19(11-8-17)30-15-24(3,4)5/h7-14,16H,6,15H2,1-5H3/t16-/m0/s1.
What are the key properties of 6-bromo-2-[(2S)-butan-2-yl]-3-[[4-(2,2-dimethylpropoxy)phenyl]methylideneamino]quinazolin-4-one?
6-bromo-2-[(2S)-butan-2-yl]-3-[[4-(2,2-dimethylpropoxy)phenyl]methylideneamino]quinazolin-4-one has a molecular weight of 470.41 g/mol, XLogP of 5.98, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-2-[(2S)-butan-2-yl]-3-[[4-(2,2-dimethylpropoxy)phenyl]methylideneamino]quinazolin-4-one is sourced from PubChem (CID 126320126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).