6-bromo-3-[(3-bromo-5-ethoxy-4-propan-2-yloxyphenyl)methylideneamino]-2-propylquinazolin-4-one

C23H25Br2N3O3 — CID 126319901

IUPAC6-bromo-3-[(3-bromo-5-ethoxy-4-propan-2-yloxyphenyl)methylideneamino]-2-propylquinazolin-4-one
SMILESCCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(Br)c(OC(C)C)c(OCC)c1
InChIInChI=1S/C23H25Br2N3O3/c1-5-7-21-27-19-9-8-16(24)12-17(19)23(29)28(21)26-13-15-10-18(25)22(31-14(3)4)20(11-15)30-6-2/h8-14H,5-7H2,1-4H3
InChIKeyDCBOIHXCFUNNRO-UHFFFAOYSA-N
MW551.28 g/mol
LogP5.94
Rot. Bonds8

About 6-bromo-3-[(3-bromo-5-ethoxy-4-propan-2-yloxyphenyl)methylideneamino]-2-propylquinazolin-4-one

6-bromo-3-[(3-bromo-5-ethoxy-4-propan-2-yloxyphenyl)methylideneamino]-2-propylquinazolin-4-one (PubChem CID 126319901) has the molecular formula C23H25Br2N3O3 and a molecular weight of 551.28 g/mol. Its IUPAC name is 6-bromo-3-[(3-bromo-5-ethoxy-4-propan-2-yloxyphenyl)methylideneamino]-2-propylquinazolin-4-one.

Molecular Properties

Compound Name6-bromo-3-[(3-bromo-5-ethoxy-4-propan-2-yloxyphenyl)methylideneamino]-2-propylquinazolin-4-one
PubChem CID126319901
Molecular FormulaC23H25Br2N3O3
Molecular Weight551.28 g/mol
Exact Mass549.03
IUPAC Name6-bromo-3-[(3-bromo-5-ethoxy-4-propan-2-yloxyphenyl)methylideneamino]-2-propylquinazolin-4-one
SMILESCCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(Br)c(OC(C)C)c(OCC)c1
InChIInChI=1S/C23H25Br2N3O3/c1-5-7-21-27-19-9-8-16(24)12-17(19)23(29)28(21)26-13-15-10-18(25)22(31-14(3)4)20(11-15)30-6-2/h8-14H,5-7H2,1-4H3
InChIKeyDCBOIHXCFUNNRO-UHFFFAOYSA-N
XLogP5.94
TPSA65.71 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500551.28
LogP ≤ 55.94
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

6-bromo-3-[(3-ethoxy-5-nitro-4-propan-2-yloxyphenyl)methylideneamino]-2-propylquinazolin-4-one
CID 126343700
6-bromo-3-[[3-bromo-4-[(2,4-dibromophenyl)methoxy]-5-ethoxyphenyl]methylideneamino]-2-propylquinazolin-4-one
CID 126319372
(2R)-2-[4-[(6-bromo-4-oxo-2-propylquinazolin-3-yl)iminomethyl]-2-chloro-6-ethoxyphenoxy]propanoic acid
CID 126342055
6-bromo-3-[(5-bromo-2-propan-2-yloxyphenyl)methylideneamino]-2-propylquinazolin-4-one
CID 126321038
(2R)-2-[4-[(6-bromo-4-oxo-2-propylquinazolin-3-yl)iminomethyl]-2-ethoxyphenoxy]propanoic acid
CID 126340853
6-bromo-3-[[3-bromo-5-ethoxy-4-[(3-methylphenyl)methoxy]phenyl]methylideneamino]-2-propylquinazolin-4-one
CID 126332140
6-bromo-3-[[3-bromo-4-[(2S)-butan-2-yl]oxy-5-ethoxyphenyl]methylideneamino]-2-propan-2-ylquinazolin-4-one
CID 126282476
6-bromo-3-[[3-bromo-4-[(2R)-butan-2-yl]oxy-5-ethoxyphenyl]methylideneamino]-2-[(2R)-butan-2-yl]quinazolin-4-one
CID 126324587
6-bromo-3-[(3,5-dichloro-4-ethoxyphenyl)methylideneamino]-2-propylquinazolin-4-one
CID 126328898
6-bromo-3-[(3-ethoxy-5-nitro-4-propan-2-yloxyphenyl)methylideneamino]-2-ethylquinazolin-4-one
CID 126285720
6-bromo-3-[[4-[(2R)-butan-2-yl]oxy-3,5-dimethoxyphenyl]methylideneamino]-2-propylquinazolin-4-one
CID 126320755
6-bromo-3-[(3-ethoxy-4-methoxy-5-prop-2-enylphenyl)methylideneamino]-2-propylquinazolin-4-one
CID 126325831

Frequently Asked Questions

What is the IUPAC name of 6-bromo-3-[(3-bromo-5-ethoxy-4-propan-2-yloxyphenyl)methylideneamino]-2-propylquinazolin-4-one?
The IUPAC name of 6-bromo-3-[(3-bromo-5-ethoxy-4-propan-2-yloxyphenyl)methylideneamino]-2-propylquinazolin-4-one (CID 126319901) is 6-bromo-3-[(3-bromo-5-ethoxy-4-propan-2-yloxyphenyl)methylideneamino]-2-propylquinazolin-4-one.
What is the SMILES notation for 6-bromo-3-[(3-bromo-5-ethoxy-4-propan-2-yloxyphenyl)methylideneamino]-2-propylquinazolin-4-one?
The canonical SMILES for 6-bromo-3-[(3-bromo-5-ethoxy-4-propan-2-yloxyphenyl)methylideneamino]-2-propylquinazolin-4-one is CCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(Br)c(OC(C)C)c(OCC)c1.
What is the InChIKey of 6-bromo-3-[(3-bromo-5-ethoxy-4-propan-2-yloxyphenyl)methylideneamino]-2-propylquinazolin-4-one?
The InChIKey is DCBOIHXCFUNNRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25Br2N3O3/c1-5-7-21-27-19-9-8-16(24)12-17(19)23(29)28(21)26-13-15-10-18(25)22(31-14(3)4)20(11-15)30-6-2/h8-14H,5-7H2,1-4H3.
What are the key properties of 6-bromo-3-[(3-bromo-5-ethoxy-4-propan-2-yloxyphenyl)methylideneamino]-2-propylquinazolin-4-one?
6-bromo-3-[(3-bromo-5-ethoxy-4-propan-2-yloxyphenyl)methylideneamino]-2-propylquinazolin-4-one has a molecular weight of 551.28 g/mol, XLogP of 5.94, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-3-[(3-bromo-5-ethoxy-4-propan-2-yloxyphenyl)methylideneamino]-2-propylquinazolin-4-one is sourced from PubChem (CID 126319901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).