6-bromo-3-[[3-bromo-5-nitro-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-2-methylquinazolin-4-one

C23H15Br2N5O6 — CID 126292484

IUPAC6-bromo-3-[[3-bromo-5-nitro-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-2-methylquinazolin-4-one
SMILESCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(Br)c(OCc2ccc([N+](=O)[O-])cc2)c([N+](=O)[O-])c1
InChIInChI=1S/C23H15Br2N5O6/c1-13-27-20-7-4-16(24)10-18(20)23(31)28(13)26-11-15-8-19(25)22(21(9-15)30(34)35)36-12-14-2-5-17(6-3-14)29(32)33/h2-11H,12H2,1H3
InChIKeyPTDHVPCQKDSALJ-UHFFFAOYSA-N
MW617.21 g/mol
LogP5.51
Rot. Bonds7

About 6-bromo-3-[[3-bromo-5-nitro-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-2-methylquinazolin-4-one

6-bromo-3-[[3-bromo-5-nitro-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-2-methylquinazolin-4-one (PubChem CID 126292484) has the molecular formula C23H15Br2N5O6 and a molecular weight of 617.21 g/mol. Its IUPAC name is 6-bromo-3-[[3-bromo-5-nitro-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-2-methylquinazolin-4-one.

Molecular Properties

Compound Name6-bromo-3-[[3-bromo-5-nitro-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-2-methylquinazolin-4-one
PubChem CID126292484
Molecular FormulaC23H15Br2N5O6
Molecular Weight617.21 g/mol
Exact Mass614.94
IUPAC Name6-bromo-3-[[3-bromo-5-nitro-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-2-methylquinazolin-4-one
SMILESCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(Br)c(OCc2ccc([N+](=O)[O-])cc2)c([N+](=O)[O-])c1
InChIInChI=1S/C23H15Br2N5O6/c1-13-27-20-7-4-16(24)10-18(20)23(31)28(13)26-11-15-8-19(25)22(21(9-15)30(34)35)36-12-14-2-5-17(6-3-14)29(32)33/h2-11H,12H2,1H3
InChIKeyPTDHVPCQKDSALJ-UHFFFAOYSA-N
XLogP5.51
TPSA142.76 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500617.21
LogP ≤ 55.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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

3-[[4-(1,3-benzodioxol-5-ylmethoxy)-3-bromo-5-nitrophenyl]methylideneamino]-6-bromo-2-methylquinazolin-4-one
CID 126314619
6-bromo-3-[[3-bromo-4-[(2-fluorophenyl)methoxy]-5-nitrophenyl]methylideneamino]-2-methylquinazolin-4-one
CID 126290615
6-bromo-2-methyl-3-[[3-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]quinazolin-4-one
CID 126297710
6-bromo-3-[[3-bromo-4-[(4-bromophenyl)methoxy]-5-nitrophenyl]methylideneamino]-2-[(2S)-butan-2-yl]quinazolin-4-one
CID 126321492
ethyl 2-[2-bromo-4-[(6-bromo-2-methyl-4-oxoquinazolin-3-yl)iminomethyl]-6-nitrophenoxy]acetate
CID 126310345
6-bromo-3-[[3-methoxy-5-nitro-4-[(3-nitrophenyl)methoxy]phenyl]methylideneamino]-2-methylquinazolin-4-one
CID 126299078
6-bromo-3-[[3-bromo-4-[(4-methylphenyl)methoxy]-5-nitrophenyl]methylideneamino]-2-[(2S)-butan-2-yl]quinazolin-4-one
CID 126312158
6-bromo-3-[[3-bromo-4-[(4-methylphenyl)methoxy]-5-nitrophenyl]methylideneamino]-2-butylquinazolin-4-one
CID 126307154
6-bromo-3-[[4-[(3,4-dichlorophenyl)methoxy]-3-methoxy-5-nitrophenyl]methylideneamino]-2-methylquinazolin-4-one
CID 126292894
6-bromo-3-[(3,4-diethoxy-5-nitrophenyl)methylideneamino]-2-methylquinazolin-4-one
CID 126291909
6-bromo-2-tert-butyl-3-[[3-nitro-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]quinazolin-4-one
CID 126298469
6-bromo-2-methyl-3-[[3-nitro-2-[(3-nitrophenyl)methoxy]phenyl]methylideneamino]quinazolin-4-one
CID 126307319

Frequently Asked Questions

What is the IUPAC name of 6-bromo-3-[[3-bromo-5-nitro-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-2-methylquinazolin-4-one?
The IUPAC name of 6-bromo-3-[[3-bromo-5-nitro-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-2-methylquinazolin-4-one (CID 126292484) is 6-bromo-3-[[3-bromo-5-nitro-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-2-methylquinazolin-4-one.
What is the SMILES notation for 6-bromo-3-[[3-bromo-5-nitro-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-2-methylquinazolin-4-one?
The canonical SMILES for 6-bromo-3-[[3-bromo-5-nitro-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-2-methylquinazolin-4-one is Cc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(Br)c(OCc2ccc([N+](=O)[O-])cc2)c([N+](=O)[O-])c1.
What is the InChIKey of 6-bromo-3-[[3-bromo-5-nitro-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-2-methylquinazolin-4-one?
The InChIKey is PTDHVPCQKDSALJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H15Br2N5O6/c1-13-27-20-7-4-16(24)10-18(20)23(31)28(13)26-11-15-8-19(25)22(21(9-15)30(34)35)36-12-14-2-5-17(6-3-14)29(32)33/h2-11H,12H2,1H3.
What are the key properties of 6-bromo-3-[[3-bromo-5-nitro-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-2-methylquinazolin-4-one?
6-bromo-3-[[3-bromo-5-nitro-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-2-methylquinazolin-4-one has a molecular weight of 617.21 g/mol, XLogP of 5.51, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-3-[[3-bromo-5-nitro-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-2-methylquinazolin-4-one is sourced from PubChem (CID 126292484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).