6-bromo-3-[(5-chloro-2-methoxy-3-nitrophenyl)methylideneamino]-2-propan-2-ylquinazolin-4-one

C19H16BrClN4O4 — CID 126288415

IUPAC6-bromo-3-[(5-chloro-2-methoxy-3-nitrophenyl)methylideneamino]-2-propan-2-ylquinazolin-4-one
SMILESCOc1c(C=Nn2c(C(C)C)nc3ccc(Br)cc3c2=O)cc(Cl)cc1[N+](=O)[O-]
InChIInChI=1S/C19H16BrClN4O4/c1-10(2)18-23-15-5-4-12(20)7-14(15)19(26)24(18)22-9-11-6-13(21)8-16(25(27)28)17(11)29-3/h4-10H,1-3H3
InChIKeyPEYWQMZVGYCRFK-UHFFFAOYSA-N
MW479.72 g/mol
LogP4.73
Rot. Bonds5

About 6-bromo-3-[(5-chloro-2-methoxy-3-nitrophenyl)methylideneamino]-2-propan-2-ylquinazolin-4-one

6-bromo-3-[(5-chloro-2-methoxy-3-nitrophenyl)methylideneamino]-2-propan-2-ylquinazolin-4-one (PubChem CID 126288415) has the molecular formula C19H16BrClN4O4 and a molecular weight of 479.72 g/mol. Its IUPAC name is 6-bromo-3-[(5-chloro-2-methoxy-3-nitrophenyl)methylideneamino]-2-propan-2-ylquinazolin-4-one.

Molecular Properties

Compound Name6-bromo-3-[(5-chloro-2-methoxy-3-nitrophenyl)methylideneamino]-2-propan-2-ylquinazolin-4-one
PubChem CID126288415
Molecular FormulaC19H16BrClN4O4
Molecular Weight479.72 g/mol
Exact Mass478.00
IUPAC Name6-bromo-3-[(5-chloro-2-methoxy-3-nitrophenyl)methylideneamino]-2-propan-2-ylquinazolin-4-one
SMILESCOc1c(C=Nn2c(C(C)C)nc3ccc(Br)cc3c2=O)cc(Cl)cc1[N+](=O)[O-]
InChIInChI=1S/C19H16BrClN4O4/c1-10(2)18-23-15-5-4-12(20)7-14(15)19(26)24(18)22-9-11-6-13(21)8-16(25(27)28)17(11)29-3/h4-10H,1-3H3
InChIKeyPEYWQMZVGYCRFK-UHFFFAOYSA-N
XLogP4.73
TPSA99.62 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.72
LogP ≤ 54.73
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-[[5-chloro-2-[(4-chlorophenyl)methoxy]-3-nitrophenyl]methylideneamino]-2-propan-2-ylquinazolin-4-one
CID 126309510
6-bromo-3-[[5-chloro-2-[(4-methylphenyl)methoxy]-3-nitrophenyl]methylideneamino]-2-propan-2-ylquinazolin-4-one
CID 126289094
6-bromo-3-[[5-chloro-2-[(4-fluorophenyl)methoxy]-3-nitrophenyl]methylideneamino]-2-propan-2-ylquinazolin-4-one
CID 126289193
6-bromo-3-[[5-chloro-2-[(3-fluorophenyl)methoxy]-3-nitrophenyl]methylideneamino]-2-propan-2-ylquinazolin-4-one
CID 126304947
6-bromo-3-[(5-chloro-2-methoxy-3-nitrophenyl)methylideneamino]-2-propylquinazolin-4-one
CID 126332536
6-bromo-3-[(5-bromo-3-nitro-2-propan-2-yloxyphenyl)methylideneamino]-2-propan-2-ylquinazolin-4-one
CID 126300541
2-[2-[(6-bromo-4-oxo-2-propan-2-ylquinazolin-3-yl)iminomethyl]-4-chloro-6-nitrophenoxy]-N-phenylacetamide
CID 126290466
2-[2-[(6-bromo-4-oxo-2-propan-2-ylquinazolin-3-yl)iminomethyl]-4-chloro-6-nitrophenoxy]-N-(4-chlorophenyl)acetamide
CID 126291399
6-bromo-3-[(5-chloro-2-methoxy-3-nitrophenyl)methylideneamino]-2-cyclohexylquinazolin-4-one
CID 126326148
6-bromo-2-[(2S)-butan-2-yl]-3-[(5-chloro-3-nitro-2-prop-2-enoxyphenyl)methylideneamino]quinazolin-4-one
CID 126331850
6-bromo-3-[(3-chloro-4-hydroxy-5-nitrophenyl)methylideneamino]-2-propan-2-ylquinazolin-4-one
CID 137125732
2-[2-[[6-bromo-2-[(2R)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]-4-chloro-6-nitrophenoxy]acetic acid
CID 126330247

Frequently Asked Questions

What is the IUPAC name of 6-bromo-3-[(5-chloro-2-methoxy-3-nitrophenyl)methylideneamino]-2-propan-2-ylquinazolin-4-one?
The IUPAC name of 6-bromo-3-[(5-chloro-2-methoxy-3-nitrophenyl)methylideneamino]-2-propan-2-ylquinazolin-4-one (CID 126288415) is 6-bromo-3-[(5-chloro-2-methoxy-3-nitrophenyl)methylideneamino]-2-propan-2-ylquinazolin-4-one.
What is the SMILES notation for 6-bromo-3-[(5-chloro-2-methoxy-3-nitrophenyl)methylideneamino]-2-propan-2-ylquinazolin-4-one?
The canonical SMILES for 6-bromo-3-[(5-chloro-2-methoxy-3-nitrophenyl)methylideneamino]-2-propan-2-ylquinazolin-4-one is COc1c(C=Nn2c(C(C)C)nc3ccc(Br)cc3c2=O)cc(Cl)cc1[N+](=O)[O-].
What is the InChIKey of 6-bromo-3-[(5-chloro-2-methoxy-3-nitrophenyl)methylideneamino]-2-propan-2-ylquinazolin-4-one?
The InChIKey is PEYWQMZVGYCRFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16BrClN4O4/c1-10(2)18-23-15-5-4-12(20)7-14(15)19(26)24(18)22-9-11-6-13(21)8-16(25(27)28)17(11)29-3/h4-10H,1-3H3.
What are the key properties of 6-bromo-3-[(5-chloro-2-methoxy-3-nitrophenyl)methylideneamino]-2-propan-2-ylquinazolin-4-one?
6-bromo-3-[(5-chloro-2-methoxy-3-nitrophenyl)methylideneamino]-2-propan-2-ylquinazolin-4-one has a molecular weight of 479.72 g/mol, XLogP of 4.73, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-3-[(5-chloro-2-methoxy-3-nitrophenyl)methylideneamino]-2-propan-2-ylquinazolin-4-one is sourced from PubChem (CID 126288415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).