6-bromo-2-[(2R)-butan-2-yl]-3-[(4-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]quinazolin-4-one

C20H19BrN4O5 — CID 137068267

IUPAC6-bromo-2-[(2R)-butan-2-yl]-3-[(4-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]quinazolin-4-one
SMILESCC[C@@H](C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(OC)c(O)c([N+](=O)[O-])c1
InChIInChI=1S/C20H19BrN4O5/c1-4-11(2)19-23-15-6-5-13(21)9-14(15)20(27)24(19)22-10-12-7-16(25(28)29)18(26)17(8-12)30-3/h5-11,26H,4H2,1-3H3/t11-/m1/s1
InChIKeyLTJUXOUXZYUBSY-LLVKDONJSA-N
MW475.30 g/mol
LogP4.18
Rot. Bonds6

About 6-bromo-2-[(2R)-butan-2-yl]-3-[(4-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]quinazolin-4-one

6-bromo-2-[(2R)-butan-2-yl]-3-[(4-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]quinazolin-4-one (PubChem CID 137068267) has the molecular formula C20H19BrN4O5 and a molecular weight of 475.30 g/mol. Its IUPAC name is 6-bromo-2-[(2R)-butan-2-yl]-3-[(4-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]quinazolin-4-one.

Molecular Properties

Compound Name6-bromo-2-[(2R)-butan-2-yl]-3-[(4-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]quinazolin-4-one
PubChem CID137068267
Molecular FormulaC20H19BrN4O5
Molecular Weight475.30 g/mol
Exact Mass474.05
IUPAC Name6-bromo-2-[(2R)-butan-2-yl]-3-[(4-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]quinazolin-4-one
SMILESCC[C@@H](C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(OC)c(O)c([N+](=O)[O-])c1
InChIInChI=1S/C20H19BrN4O5/c1-4-11(2)19-23-15-6-5-13(21)9-14(15)20(27)24(19)22-10-12-7-16(25(28)29)18(26)17(8-12)30-3/h5-11,26H,4H2,1-3H3/t11-/m1/s1
InChIKeyLTJUXOUXZYUBSY-LLVKDONJSA-N
XLogP4.18
TPSA119.85 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.30
LogP ≤ 54.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_B(215)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 6-bromo-2-[(2R)-butan-2-yl]-3-[(4-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]quinazolin-4-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[4-[[6-bromo-2-[(2S)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]-2-methoxy-6-nitrophenyl] acetate
CID 126337578
2-[4-[[6-bromo-2-[(2R)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]-2-methoxy-6-nitrophenoxy]acetamide
CID 126342907
6-bromo-2-[(2R)-butan-2-yl]-3-[(3,4-diethoxy-5-nitrophenyl)methylideneamino]quinazolin-4-one
CID 126315376
6-bromo-2-[(2R)-butan-2-yl]-3-[[4-[(2R)-butan-2-yl]oxy-3-ethoxy-5-nitrophenyl]methylideneamino]quinazolin-4-one
CID 126326688
6-bromo-3-[(5-bromo-2-hydroxy-3-methoxyphenyl)methylideneamino]-2-[(2R)-butan-2-yl]quinazolin-4-one
CID 137036395
6-bromo-2-[(2R)-butan-2-yl]-3-[[4-[(2S)-butan-2-yl]oxy-3-nitrophenyl]methylideneamino]quinazolin-4-one
CID 126318642
6-bromo-2-[(2R)-butan-2-yl]-3-[[3,5-dimethoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]quinazolin-4-one
CID 126336549
6-bromo-2-[(2S)-butan-2-yl]-3-[[4-[(2S)-butan-2-yl]oxy-3-chloro-5-nitrophenyl]methylideneamino]quinazolin-4-one
CID 126328139
methyl (2R)-2-[2-bromo-4-[[6-bromo-2-[(2R)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]-6-nitrophenoxy]propanoate
CID 126323460
6-bromo-2-[(2R)-butan-2-yl]-3-[(3-ethoxy-5-nitro-4-phenylmethoxyphenyl)methylideneamino]quinazolin-4-one
CID 126333319
2-[4-[[6-bromo-2-[(2S)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]-2-ethoxy-6-nitrophenoxy]acetonitrile
CID 126330682
6-bromo-3-[[3-bromo-4-[(4-bromophenyl)methoxy]-5-nitrophenyl]methylideneamino]-2-[(2S)-butan-2-yl]quinazolin-4-one
CID 126321492

Frequently Asked Questions

What is the IUPAC name of 6-bromo-2-[(2R)-butan-2-yl]-3-[(4-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]quinazolin-4-one?
The IUPAC name of 6-bromo-2-[(2R)-butan-2-yl]-3-[(4-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]quinazolin-4-one (CID 137068267) is 6-bromo-2-[(2R)-butan-2-yl]-3-[(4-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]quinazolin-4-one.
What is the SMILES notation for 6-bromo-2-[(2R)-butan-2-yl]-3-[(4-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]quinazolin-4-one?
The canonical SMILES for 6-bromo-2-[(2R)-butan-2-yl]-3-[(4-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]quinazolin-4-one is CC[C@@H](C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(OC)c(O)c([N+](=O)[O-])c1.
What is the InChIKey of 6-bromo-2-[(2R)-butan-2-yl]-3-[(4-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]quinazolin-4-one?
The InChIKey is LTJUXOUXZYUBSY-LLVKDONJSA-N. The full InChI is InChI=1S/C20H19BrN4O5/c1-4-11(2)19-23-15-6-5-13(21)9-14(15)20(27)24(19)22-10-12-7-16(25(28)29)18(26)17(8-12)30-3/h5-11,26H,4H2,1-3H3/t11-/m1/s1.
What are the key properties of 6-bromo-2-[(2R)-butan-2-yl]-3-[(4-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]quinazolin-4-one?
6-bromo-2-[(2R)-butan-2-yl]-3-[(4-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]quinazolin-4-one has a molecular weight of 475.30 g/mol, XLogP of 4.18, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-2-[(2R)-butan-2-yl]-3-[(4-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]quinazolin-4-one is sourced from PubChem (CID 137068267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).