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

C19H16BrClN4O4 — CID 126332536

IUPAC6-bromo-3-[(5-chloro-2-methoxy-3-nitrophenyl)methylideneamino]-2-propylquinazolin-4-one
SMILESCCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(Cl)cc([N+](=O)[O-])c1OC
InChIInChI=1S/C19H16BrClN4O4/c1-3-4-17-23-15-6-5-12(20)8-14(15)19(26)24(17)22-10-11-7-13(21)9-16(25(27)28)18(11)29-2/h5-10H,3-4H2,1-2H3
InChIKeyKACLKDCCMLRKGE-UHFFFAOYSA-N
MW479.72 g/mol
LogP4.56
Rot. Bonds6

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

6-bromo-3-[(5-chloro-2-methoxy-3-nitrophenyl)methylideneamino]-2-propylquinazolin-4-one (PubChem CID 126332536) 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-propylquinazolin-4-one.

Molecular Properties

Compound Name6-bromo-3-[(5-chloro-2-methoxy-3-nitrophenyl)methylideneamino]-2-propylquinazolin-4-one
PubChem CID126332536
Molecular FormulaC19H16BrClN4O4
Molecular Weight479.72 g/mol
Exact Mass478.00
IUPAC Name6-bromo-3-[(5-chloro-2-methoxy-3-nitrophenyl)methylideneamino]-2-propylquinazolin-4-one
SMILESCCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(Cl)cc([N+](=O)[O-])c1OC
InChIInChI=1S/C19H16BrClN4O4/c1-3-4-17-23-15-6-5-12(20)8-14(15)19(26)24(17)22-10-11-7-13(21)9-16(25(27)28)18(11)29-2/h5-10H,3-4H2,1-2H3
InChIKeyKACLKDCCMLRKGE-UHFFFAOYSA-N
XLogP4.56
TPSA99.62 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.72
LogP ≤ 54.56
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-[(2R)-butan-2-yl]oxy-5-chloro-3-nitrophenyl]methylideneamino]-2-propylquinazolin-4-one
CID 126338159
2-[2-[(6-bromo-4-oxo-2-propylquinazolin-3-yl)iminomethyl]-4-chloro-6-nitrophenoxy]-N-(4-chlorophenyl)acetamide
CID 126327435
6-bromo-3-[(5-chloro-2-methoxy-3-nitrophenyl)methylideneamino]-2-propan-2-ylquinazolin-4-one
CID 126288415
6-bromo-3-[[5-bromo-2-[(4-chlorophenyl)methoxy]-3-nitrophenyl]methylideneamino]-2-propylquinazolin-4-one
CID 126319589
methyl 2-[2-[(6-bromo-2-ethyl-4-oxoquinazolin-3-yl)iminomethyl]-4-chloro-6-nitrophenoxy]acetate
CID 126298711
6-bromo-3-[(3-bromo-4-methoxy-5-nitrophenyl)methylideneamino]-2-butylquinazolin-4-one
CID 126323254
2-[2-[(6-bromo-4-oxo-2-propylquinazolin-3-yl)iminomethyl]-4-chloro-6-nitrophenoxy]-N-(3-fluorophenyl)acetamide
CID 126321274
ethyl (2R)-2-[2-[(6-bromo-2-ethyl-4-oxoquinazolin-3-yl)iminomethyl]-4-chloro-6-nitrophenoxy]propanoate
CID 126305491
6-bromo-3-[(3-bromo-5-chloro-4-methoxyphenyl)methylideneamino]-2-propylquinazolin-4-one
CID 126316326
6-bromo-3-[[5-chloro-3-nitro-2-[(3-nitrophenyl)methoxy]phenyl]methylideneamino]-2-ethylquinazolin-4-one
CID 126303792
6-bromo-3-[[2-[(4-chlorophenyl)methoxy]-3-nitrophenyl]methylideneamino]-2-propylquinazolin-4-one
CID 126319683
6-bromo-3-[(5-chloro-2-methoxy-3-nitrophenyl)methylideneamino]-2-cyclohexylquinazolin-4-one
CID 126326148

Frequently Asked Questions

What is the IUPAC name of 6-bromo-3-[(5-chloro-2-methoxy-3-nitrophenyl)methylideneamino]-2-propylquinazolin-4-one?
The IUPAC name of 6-bromo-3-[(5-chloro-2-methoxy-3-nitrophenyl)methylideneamino]-2-propylquinazolin-4-one (CID 126332536) is 6-bromo-3-[(5-chloro-2-methoxy-3-nitrophenyl)methylideneamino]-2-propylquinazolin-4-one.
What is the SMILES notation for 6-bromo-3-[(5-chloro-2-methoxy-3-nitrophenyl)methylideneamino]-2-propylquinazolin-4-one?
The canonical SMILES for 6-bromo-3-[(5-chloro-2-methoxy-3-nitrophenyl)methylideneamino]-2-propylquinazolin-4-one is CCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(Cl)cc([N+](=O)[O-])c1OC.
What is the InChIKey of 6-bromo-3-[(5-chloro-2-methoxy-3-nitrophenyl)methylideneamino]-2-propylquinazolin-4-one?
The InChIKey is KACLKDCCMLRKGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16BrClN4O4/c1-3-4-17-23-15-6-5-12(20)8-14(15)19(26)24(17)22-10-11-7-13(21)9-16(25(27)28)18(11)29-2/h5-10H,3-4H2,1-2H3.
What are the key properties of 6-bromo-3-[(5-chloro-2-methoxy-3-nitrophenyl)methylideneamino]-2-propylquinazolin-4-one?
6-bromo-3-[(5-chloro-2-methoxy-3-nitrophenyl)methylideneamino]-2-propylquinazolin-4-one has a molecular weight of 479.72 g/mol, XLogP of 4.56, 6 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-propylquinazolin-4-one is sourced from PubChem (CID 126332536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).