6-bromo-3-[(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)methylideneamino]-2-ethylquinazolin-4-one

C20H23BrN4O — CID 126304155

IUPAC6-bromo-3-[(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)methylideneamino]-2-ethylquinazolin-4-one
SMILESCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(C)n(C(C)C)c1C
InChIInChI=1S/C20H23BrN4O/c1-6-19-23-18-8-7-16(21)10-17(18)20(26)25(19)22-11-15-9-13(4)24(12(2)3)14(15)5/h7-12H,6H2,1-5H3
InChIKeyMACBFHAZMZKHJV-UHFFFAOYSA-N
MW415.34 g/mol
LogP4.60
Rot. Bonds4

About 6-bromo-3-[(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)methylideneamino]-2-ethylquinazolin-4-one

6-bromo-3-[(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)methylideneamino]-2-ethylquinazolin-4-one (PubChem CID 126304155) has the molecular formula C20H23BrN4O and a molecular weight of 415.34 g/mol. Its IUPAC name is 6-bromo-3-[(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)methylideneamino]-2-ethylquinazolin-4-one.

Molecular Properties

Compound Name6-bromo-3-[(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)methylideneamino]-2-ethylquinazolin-4-one
PubChem CID126304155
Molecular FormulaC20H23BrN4O
Molecular Weight415.34 g/mol
Exact Mass414.11
IUPAC Name6-bromo-3-[(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)methylideneamino]-2-ethylquinazolin-4-one
SMILESCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(C)n(C(C)C)c1C
InChIInChI=1S/C20H23BrN4O/c1-6-19-23-18-8-7-16(21)10-17(18)20(26)25(19)22-11-15-9-13(4)24(12(2)3)14(15)5/h7-12H,6H2,1-5H3
InChIKeyMACBFHAZMZKHJV-UHFFFAOYSA-N
XLogP4.60
TPSA52.18 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.34
LogP ≤ 54.60
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-[(2R)-butan-2-yl]-3-[(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)methylideneamino]quinazolin-4-one
CID 126334267
6-bromo-3-[[2,5-dimethyl-1-(4-propan-2-yloxyphenyl)pyrrol-3-yl]methylideneamino]-2-ethylquinazolin-4-one
CID 126301805
6-bromo-2-butyl-3-[(1,2,5-trimethylpyrrol-3-yl)methylideneamino]quinazolin-4-one
CID 126330407
6-bromo-2-ethyl-3-[(4-iodophenyl)methylideneamino]quinazolin-4-one
CID 126311780
6-bromo-2-ethyl-3-[(2-phenylsulfanylphenyl)methylideneamino]quinazolin-4-one
CID 126294577
6-bromo-3-[[2,5-dimethyl-1-(4-prop-2-ynoxyphenyl)pyrrol-3-yl]methylideneamino]-2-ethylquinazolin-4-one
CID 126287626
6-bromo-2-[(2R)-butan-2-yl]-3-[(1-ethyl-2,5-dimethylpyrrol-3-yl)methylideneamino]quinazolin-4-one
CID 126326574
(2S)-2-[3-[(6-bromo-2-ethyl-4-oxoquinazolin-3-yl)iminomethyl]indol-1-yl]propanoic acid
CID 126311276
ethyl (2S)-2-[3-[(6-bromo-2-ethyl-4-oxoquinazolin-3-yl)iminomethyl]-2-methylindol-1-yl]propanoate
CID 126296803
6-bromo-2-ethyl-3-[(3-methoxy-2-propan-2-yloxyphenyl)methylideneamino]quinazolin-4-one
CID 126287558
6-bromo-3-[[1-(2-bromophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-propylquinazolin-4-one
CID 126330132
6-bromo-2-ethyl-3-[(2-prop-2-enoxyphenyl)methylideneamino]quinazolin-4-one
CID 126306350

Frequently Asked Questions

What is the IUPAC name of 6-bromo-3-[(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)methylideneamino]-2-ethylquinazolin-4-one?
The IUPAC name of 6-bromo-3-[(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)methylideneamino]-2-ethylquinazolin-4-one (CID 126304155) is 6-bromo-3-[(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)methylideneamino]-2-ethylquinazolin-4-one.
What is the SMILES notation for 6-bromo-3-[(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)methylideneamino]-2-ethylquinazolin-4-one?
The canonical SMILES for 6-bromo-3-[(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)methylideneamino]-2-ethylquinazolin-4-one is CCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(C)n(C(C)C)c1C.
What is the InChIKey of 6-bromo-3-[(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)methylideneamino]-2-ethylquinazolin-4-one?
The InChIKey is MACBFHAZMZKHJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23BrN4O/c1-6-19-23-18-8-7-16(21)10-17(18)20(26)25(19)22-11-15-9-13(4)24(12(2)3)14(15)5/h7-12H,6H2,1-5H3.
What are the key properties of 6-bromo-3-[(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)methylideneamino]-2-ethylquinazolin-4-one?
6-bromo-3-[(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)methylideneamino]-2-ethylquinazolin-4-one has a molecular weight of 415.34 g/mol, XLogP of 4.60, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-3-[(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)methylideneamino]-2-ethylquinazolin-4-one is sourced from PubChem (CID 126304155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).