6-bromo-2-tert-butyl-3-[(3-methoxy-2-propan-2-yloxyphenyl)methylideneamino]quinazolin-4-one

C23H26BrN3O3 — CID 126288221

IUPAC6-bromo-2-tert-butyl-3-[(3-methoxy-2-propan-2-yloxyphenyl)methylideneamino]quinazolin-4-one
SMILESCOc1cccc(C=Nn2c(C(C)(C)C)nc3ccc(Br)cc3c2=O)c1OC(C)C
InChIInChI=1S/C23H26BrN3O3/c1-14(2)30-20-15(8-7-9-19(20)29-6)13-25-27-21(28)17-12-16(24)10-11-18(17)26-22(27)23(3,4)5/h7-14H,1-6H3
InChIKeyFYBGKBCDAYYNLH-UHFFFAOYSA-N
MW472.38 g/mol
LogP5.13
Rot. Bonds5

About 6-bromo-2-tert-butyl-3-[(3-methoxy-2-propan-2-yloxyphenyl)methylideneamino]quinazolin-4-one

6-bromo-2-tert-butyl-3-[(3-methoxy-2-propan-2-yloxyphenyl)methylideneamino]quinazolin-4-one (PubChem CID 126288221) has the molecular formula C23H26BrN3O3 and a molecular weight of 472.38 g/mol. Its IUPAC name is 6-bromo-2-tert-butyl-3-[(3-methoxy-2-propan-2-yloxyphenyl)methylideneamino]quinazolin-4-one.

Molecular Properties

Compound Name6-bromo-2-tert-butyl-3-[(3-methoxy-2-propan-2-yloxyphenyl)methylideneamino]quinazolin-4-one
PubChem CID126288221
Molecular FormulaC23H26BrN3O3
Molecular Weight472.38 g/mol
Exact Mass471.12
IUPAC Name6-bromo-2-tert-butyl-3-[(3-methoxy-2-propan-2-yloxyphenyl)methylideneamino]quinazolin-4-one
SMILESCOc1cccc(C=Nn2c(C(C)(C)C)nc3ccc(Br)cc3c2=O)c1OC(C)C
InChIInChI=1S/C23H26BrN3O3/c1-14(2)30-20-15(8-7-9-19(20)29-6)13-25-27-21(28)17-12-16(24)10-11-18(17)26-22(27)23(3,4)5/h7-14H,1-6H3
InChIKeyFYBGKBCDAYYNLH-UHFFFAOYSA-N
XLogP5.13
TPSA65.71 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.38
LogP ≤ 55.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

methyl (2S)-2-[2-[(6-bromo-2-tert-butyl-4-oxoquinazolin-3-yl)iminomethyl]-6-methoxyphenoxy]propanoate
CID 126281862
6-bromo-2-tert-butyl-3-[[2-(2,2-dimethylpropoxy)-3-methoxyphenyl]methylideneamino]quinazolin-4-one
CID 126310696
6-bromo-2-ethyl-3-[(3-methoxy-2-propan-2-yloxyphenyl)methylideneamino]quinazolin-4-one
CID 126287558
6-bromo-2-tert-butyl-3-[[2-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]quinazolin-4-one
CID 126298943
6-bromo-2-tert-butyl-3-[[2-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]quinazolin-4-one
CID 126282373
6-bromo-2-tert-butyl-3-[[2-[(3-fluorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]quinazolin-4-one
CID 126294207
6-bromo-3-[[2-[(2R)-butan-2-yl]oxy-3-methoxyphenyl]methylideneamino]-2-methylquinazolin-4-one
CID 126304360
(2R)-2-[4-[(6-bromo-2-tert-butyl-4-oxoquinazolin-3-yl)iminomethyl]-2,6-dimethoxyphenoxy]propanoic acid
CID 126312068
(2S)-2-[4-bromo-2-[(6-bromo-2-tert-butyl-4-oxoquinazolin-3-yl)iminomethyl]phenoxy]propanoic acid
CID 126301463
(2R)-2-[2-[(6-bromo-2-methyl-4-oxoquinazolin-3-yl)iminomethyl]-6-methoxyphenoxy]propanoic acid
CID 126308632
2-[2-[(6-bromo-2-tert-butyl-4-oxoquinazolin-3-yl)iminomethyl]-6-methoxyphenoxy]-N-(4-methylphenyl)acetamide
CID 126293130
6-bromo-2-[(2S)-butan-2-yl]-3-[(2,3-dimethoxyphenyl)methylideneamino]quinazolin-4-one
CID 126339954

Frequently Asked Questions

What is the IUPAC name of 6-bromo-2-tert-butyl-3-[(3-methoxy-2-propan-2-yloxyphenyl)methylideneamino]quinazolin-4-one?
The IUPAC name of 6-bromo-2-tert-butyl-3-[(3-methoxy-2-propan-2-yloxyphenyl)methylideneamino]quinazolin-4-one (CID 126288221) is 6-bromo-2-tert-butyl-3-[(3-methoxy-2-propan-2-yloxyphenyl)methylideneamino]quinazolin-4-one.
What is the SMILES notation for 6-bromo-2-tert-butyl-3-[(3-methoxy-2-propan-2-yloxyphenyl)methylideneamino]quinazolin-4-one?
The canonical SMILES for 6-bromo-2-tert-butyl-3-[(3-methoxy-2-propan-2-yloxyphenyl)methylideneamino]quinazolin-4-one is COc1cccc(C=Nn2c(C(C)(C)C)nc3ccc(Br)cc3c2=O)c1OC(C)C.
What is the InChIKey of 6-bromo-2-tert-butyl-3-[(3-methoxy-2-propan-2-yloxyphenyl)methylideneamino]quinazolin-4-one?
The InChIKey is FYBGKBCDAYYNLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26BrN3O3/c1-14(2)30-20-15(8-7-9-19(20)29-6)13-25-27-21(28)17-12-16(24)10-11-18(17)26-22(27)23(3,4)5/h7-14H,1-6H3.
What are the key properties of 6-bromo-2-tert-butyl-3-[(3-methoxy-2-propan-2-yloxyphenyl)methylideneamino]quinazolin-4-one?
6-bromo-2-tert-butyl-3-[(3-methoxy-2-propan-2-yloxyphenyl)methylideneamino]quinazolin-4-one has a molecular weight of 472.38 g/mol, XLogP of 5.13, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-2-tert-butyl-3-[(3-methoxy-2-propan-2-yloxyphenyl)methylideneamino]quinazolin-4-one is sourced from PubChem (CID 126288221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).