6-bromo-2-[(2S)-butan-2-yl]-3-[[4-(dimethylamino)-2-hydroxyphenyl]methylideneamino]quinazolin-4-one

C21H23BrN4O2 — CID 137068245

IUPAC6-bromo-2-[(2S)-butan-2-yl]-3-[[4-(dimethylamino)-2-hydroxyphenyl]methylideneamino]quinazolin-4-one
SMILESCC[C@H](C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(N(C)C)cc1O
InChIInChI=1S/C21H23BrN4O2/c1-5-13(2)20-24-18-9-7-15(22)10-17(18)21(28)26(20)23-12-14-6-8-16(25(3)4)11-19(14)27/h6-13,27H,5H2,1-4H3/t13-/m0/s1
InChIKeyXMIZQROKLYTDGO-ZDUSSCGKSA-N
MW443.35 g/mol
LogP4.33
Rot. Bonds5

About 6-bromo-2-[(2S)-butan-2-yl]-3-[[4-(dimethylamino)-2-hydroxyphenyl]methylideneamino]quinazolin-4-one

6-bromo-2-[(2S)-butan-2-yl]-3-[[4-(dimethylamino)-2-hydroxyphenyl]methylideneamino]quinazolin-4-one (PubChem CID 137068245) has the molecular formula C21H23BrN4O2 and a molecular weight of 443.35 g/mol. Its IUPAC name is 6-bromo-2-[(2S)-butan-2-yl]-3-[[4-(dimethylamino)-2-hydroxyphenyl]methylideneamino]quinazolin-4-one.

Molecular Properties

Compound Name6-bromo-2-[(2S)-butan-2-yl]-3-[[4-(dimethylamino)-2-hydroxyphenyl]methylideneamino]quinazolin-4-one
PubChem CID137068245
Molecular FormulaC21H23BrN4O2
Molecular Weight443.35 g/mol
Exact Mass442.10
IUPAC Name6-bromo-2-[(2S)-butan-2-yl]-3-[[4-(dimethylamino)-2-hydroxyphenyl]methylideneamino]quinazolin-4-one
SMILESCC[C@H](C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(N(C)C)cc1O
InChIInChI=1S/C21H23BrN4O2/c1-5-13(2)20-24-18-9-7-15(22)10-17(18)21(28)26(20)23-12-14-6-8-16(25(3)4)11-19(14)27/h6-13,27H,5H2,1-4H3/t13-/m0/s1
InChIKeyXMIZQROKLYTDGO-ZDUSSCGKSA-N
XLogP4.33
TPSA70.72 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.35
LogP ≤ 54.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

6-bromo-2-[(2R)-butan-2-yl]-3-[[2-[(2R)-butan-2-yl]oxy-4-(dimethylamino)phenyl]methylideneamino]quinazolin-4-one
CID 126334004
6-bromo-3-[(4-bromophenyl)methylideneamino]-2-[(2R)-butan-2-yl]quinazolin-4-one
CID 126318011
4-[[2-[[6-bromo-2-[(2S)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]-5-(dimethylamino)phenoxy]methyl]benzoic acid
CID 126325052
6-bromo-2-[(2S)-butan-2-yl]-3-[[2-[(4-chlorophenyl)methoxy]-4-(dimethylamino)phenyl]methylideneamino]quinazolin-4-one
CID 126316259
6-bromo-2-[(2R)-butan-2-yl]-3-[(2,4,6-tribromo-3-hydroxyphenyl)methylideneamino]quinazolin-4-one
CID 126316333
6-bromo-3-[[4-(dimethylamino)phenyl]methylideneamino]-2-propan-2-ylquinazolin-4-one
CID 126291690
6-bromo-2-[(2S)-butan-2-yl]-3-[[4-(dimethylamino)-2-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methylideneamino]quinazolin-4-one
CID 126329742
6-bromo-3-[(5-bromo-2-hydroxy-3-methoxyphenyl)methylideneamino]-2-[(2R)-butan-2-yl]quinazolin-4-one
CID 137036395
6-bromo-3-[(5-bromo-1H-indol-3-yl)methylideneamino]-2-[(2S)-butan-2-yl]quinazolin-4-one
CID 137160403
6-bromo-2-[(2R)-butan-2-yl]-3-[(2,4,5-trimethoxyphenyl)methylideneamino]quinazolin-4-one
CID 126320146
[4-bromo-2-[[6-bromo-2-[(2R)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]phenyl] acetate
CID 126319137
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-(dimethylamino)-2-hydroxyphenyl]methylideneamino]quinazolin-4-one?
The IUPAC name of 6-bromo-2-[(2S)-butan-2-yl]-3-[[4-(dimethylamino)-2-hydroxyphenyl]methylideneamino]quinazolin-4-one (CID 137068245) is 6-bromo-2-[(2S)-butan-2-yl]-3-[[4-(dimethylamino)-2-hydroxyphenyl]methylideneamino]quinazolin-4-one.
What is the SMILES notation for 6-bromo-2-[(2S)-butan-2-yl]-3-[[4-(dimethylamino)-2-hydroxyphenyl]methylideneamino]quinazolin-4-one?
The canonical SMILES for 6-bromo-2-[(2S)-butan-2-yl]-3-[[4-(dimethylamino)-2-hydroxyphenyl]methylideneamino]quinazolin-4-one is CC[C@H](C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(N(C)C)cc1O.
What is the InChIKey of 6-bromo-2-[(2S)-butan-2-yl]-3-[[4-(dimethylamino)-2-hydroxyphenyl]methylideneamino]quinazolin-4-one?
The InChIKey is XMIZQROKLYTDGO-ZDUSSCGKSA-N. The full InChI is InChI=1S/C21H23BrN4O2/c1-5-13(2)20-24-18-9-7-15(22)10-17(18)21(28)26(20)23-12-14-6-8-16(25(3)4)11-19(14)27/h6-13,27H,5H2,1-4H3/t13-/m0/s1.
What are the key properties of 6-bromo-2-[(2S)-butan-2-yl]-3-[[4-(dimethylamino)-2-hydroxyphenyl]methylideneamino]quinazolin-4-one?
6-bromo-2-[(2S)-butan-2-yl]-3-[[4-(dimethylamino)-2-hydroxyphenyl]methylideneamino]quinazolin-4-one has a molecular weight of 443.35 g/mol, XLogP of 4.33, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-2-[(2S)-butan-2-yl]-3-[[4-(dimethylamino)-2-hydroxyphenyl]methylideneamino]quinazolin-4-one is sourced from PubChem (CID 137068245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).