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

C21H21BrN4O4 — CID 126324802

IUPAC6-bromo-2-[(2R)-butan-2-yl]-3-[(2-ethoxy-5-nitrophenyl)methylideneamino]quinazolin-4-one
SMILESCCOc1ccc([N+](=O)[O-])cc1C=Nn1c([C@H](C)CC)nc2ccc(Br)cc2c1=O
InChIInChI=1S/C21H21BrN4O4/c1-4-13(3)20-24-18-8-6-15(22)11-17(18)21(27)25(20)23-12-14-10-16(26(28)29)7-9-19(14)30-5-2/h6-13H,4-5H2,1-3H3/t13-/m1/s1
InChIKeyWQSROWLQSUSCRH-CYBMUJFWSA-N
MW473.33 g/mol
LogP4.86
Rot. Bonds7

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

6-bromo-2-[(2R)-butan-2-yl]-3-[(2-ethoxy-5-nitrophenyl)methylideneamino]quinazolin-4-one (PubChem CID 126324802) has the molecular formula C21H21BrN4O4 and a molecular weight of 473.33 g/mol. Its IUPAC name is 6-bromo-2-[(2R)-butan-2-yl]-3-[(2-ethoxy-5-nitrophenyl)methylideneamino]quinazolin-4-one.

Molecular Properties

Compound Name6-bromo-2-[(2R)-butan-2-yl]-3-[(2-ethoxy-5-nitrophenyl)methylideneamino]quinazolin-4-one
PubChem CID126324802
Molecular FormulaC21H21BrN4O4
Molecular Weight473.33 g/mol
Exact Mass472.07
IUPAC Name6-bromo-2-[(2R)-butan-2-yl]-3-[(2-ethoxy-5-nitrophenyl)methylideneamino]quinazolin-4-one
SMILESCCOc1ccc([N+](=O)[O-])cc1C=Nn1c([C@H](C)CC)nc2ccc(Br)cc2c1=O
InChIInChI=1S/C21H21BrN4O4/c1-4-13(3)20-24-18-8-6-15(22)11-17(18)21(27)25(20)23-12-14-10-16(26(28)29)7-9-19(14)30-5-2/h6-13H,4-5H2,1-3H3/t13-/m1/s1
InChIKeyWQSROWLQSUSCRH-CYBMUJFWSA-N
XLogP4.86
TPSA99.62 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.33
LogP ≤ 54.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

6-bromo-3-[[2-[(4-bromophenyl)methoxy]-5-nitrophenyl]methylideneamino]-2-[(2R)-butan-2-yl]quinazolin-4-one
CID 126328393
(2R)-2-[2-[[6-bromo-2-[(2S)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]-4-nitrophenoxy]propanoic acid
CID 126326384
2-[2-[[6-bromo-2-[(2S)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]-4-nitrophenoxy]-N-phenylacetamide
CID 126323045
3-[[2-[[6-bromo-2-[(2R)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]-4-nitrophenoxy]methyl]benzoic acid
CID 126317672
6-bromo-2-[(2R)-butan-2-yl]-3-[[5-chloro-2-[(5-nitro-2-pyridinyl)oxy]phenyl]methylideneamino]quinazolin-4-one
CID 126326670
6-bromo-2-[(2R)-butan-2-yl]-3-[(3,4-diethoxy-5-nitrophenyl)methylideneamino]quinazolin-4-one
CID 126315376
6-bromo-3-[[3-bromo-5-ethoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-2-[(2S)-butan-2-yl]quinazolin-4-one
CID 126326942
6-bromo-2-[(2S)-butan-2-yl]-3-[[5-chloro-2-[(3-nitrophenyl)methoxy]phenyl]methylideneamino]quinazolin-4-one
CID 126320408
6-bromo-3-[(5-bromo-2-ethoxy-3-nitrophenyl)methylideneamino]-2-[(2S)-butan-2-yl]quinazolin-4-one
CID 126340589
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-nitro-2-[(3-nitrophenyl)methoxy]phenyl]methylideneamino]-2-propan-2-ylquinazolin-4-one
CID 126305087
2-[4-[[6-bromo-2-[(2S)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]-2-ethoxy-6-nitrophenoxy]acetonitrile
CID 126330682

Frequently Asked Questions

What is the IUPAC name of 6-bromo-2-[(2R)-butan-2-yl]-3-[(2-ethoxy-5-nitrophenyl)methylideneamino]quinazolin-4-one?
The IUPAC name of 6-bromo-2-[(2R)-butan-2-yl]-3-[(2-ethoxy-5-nitrophenyl)methylideneamino]quinazolin-4-one (CID 126324802) is 6-bromo-2-[(2R)-butan-2-yl]-3-[(2-ethoxy-5-nitrophenyl)methylideneamino]quinazolin-4-one.
What is the SMILES notation for 6-bromo-2-[(2R)-butan-2-yl]-3-[(2-ethoxy-5-nitrophenyl)methylideneamino]quinazolin-4-one?
The canonical SMILES for 6-bromo-2-[(2R)-butan-2-yl]-3-[(2-ethoxy-5-nitrophenyl)methylideneamino]quinazolin-4-one is CCOc1ccc([N+](=O)[O-])cc1C=Nn1c([C@H](C)CC)nc2ccc(Br)cc2c1=O.
What is the InChIKey of 6-bromo-2-[(2R)-butan-2-yl]-3-[(2-ethoxy-5-nitrophenyl)methylideneamino]quinazolin-4-one?
The InChIKey is WQSROWLQSUSCRH-CYBMUJFWSA-N. The full InChI is InChI=1S/C21H21BrN4O4/c1-4-13(3)20-24-18-8-6-15(22)11-17(18)21(27)25(20)23-12-14-10-16(26(28)29)7-9-19(14)30-5-2/h6-13H,4-5H2,1-3H3/t13-/m1/s1.
What are the key properties of 6-bromo-2-[(2R)-butan-2-yl]-3-[(2-ethoxy-5-nitrophenyl)methylideneamino]quinazolin-4-one?
6-bromo-2-[(2R)-butan-2-yl]-3-[(2-ethoxy-5-nitrophenyl)methylideneamino]quinazolin-4-one has a molecular weight of 473.33 g/mol, XLogP of 4.86, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-2-[(2R)-butan-2-yl]-3-[(2-ethoxy-5-nitrophenyl)methylideneamino]quinazolin-4-one is sourced from PubChem (CID 126324802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).