6-bromo-3-[[3-iodo-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-2-propylquinazolin-4-one

C25H20BrIN4O4 — CID 126315744

IUPAC6-bromo-3-[[3-iodo-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-2-propylquinazolin-4-one
SMILESCCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(OCc2ccc([N+](=O)[O-])cc2)c(I)c1
InChIInChI=1S/C25H20BrIN4O4/c1-2-3-24-29-22-10-7-18(26)13-20(22)25(32)30(24)28-14-17-6-11-23(21(27)12-17)35-15-16-4-8-19(9-5-16)31(33)34/h4-14H,2-3,15H2,1H3
InChIKeyJMAARAQHCKGMMK-UHFFFAOYSA-N
MW647.27 g/mol
LogP6.09
Rot. Bonds8

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

6-bromo-3-[[3-iodo-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-2-propylquinazolin-4-one (PubChem CID 126315744) has the molecular formula C25H20BrIN4O4 and a molecular weight of 647.27 g/mol. Its IUPAC name is 6-bromo-3-[[3-iodo-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-2-propylquinazolin-4-one.

Molecular Properties

Compound Name6-bromo-3-[[3-iodo-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-2-propylquinazolin-4-one
PubChem CID126315744
Molecular FormulaC25H20BrIN4O4
Molecular Weight647.27 g/mol
Exact Mass645.97
IUPAC Name6-bromo-3-[[3-iodo-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-2-propylquinazolin-4-one
SMILESCCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(OCc2ccc([N+](=O)[O-])cc2)c(I)c1
InChIInChI=1S/C25H20BrIN4O4/c1-2-3-24-29-22-10-7-18(26)13-20(22)25(32)30(24)28-14-17-6-11-23(21(27)12-17)35-15-16-4-8-19(9-5-16)31(33)34/h4-14H,2-3,15H2,1H3
InChIKeyJMAARAQHCKGMMK-UHFFFAOYSA-N
XLogP6.09
TPSA99.62 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500647.27
LogP ≤ 56.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'iodine', '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-[[4-[(4-fluorophenyl)methoxy]-3-iodophenyl]methylideneamino]-2-propylquinazolin-4-one
CID 126330265
6-bromo-3-[[4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-2-propylquinazolin-4-one
CID 126327018
4-[[4-[(6-bromo-2-butyl-4-oxoquinazolin-3-yl)iminomethyl]-2-iodophenoxy]methyl]benzoic acid
CID 126331258
6-bromo-2-butyl-3-[[4-[(3,4-dichlorophenyl)methoxy]-3-iodophenyl]methylideneamino]quinazolin-4-one
CID 126327882
6-bromo-2-butyl-3-[[5-chloro-2-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]quinazolin-4-one
CID 126325375
4-[[4-[(6-bromo-2-ethyl-4-oxoquinazolin-3-yl)iminomethyl]-2-iodophenoxy]methyl]benzoic acid
CID 126309908
6-bromo-3-[[3-iodo-4-[(3-nitrophenyl)methoxy]phenyl]methylideneamino]-2-methylquinazolin-4-one
CID 126298006
6-bromo-3-[[4-[(3-nitrophenyl)methoxy]phenyl]methylideneamino]-2-propylquinazolin-4-one
CID 126334194
4-[[4-[(6-bromo-2-butyl-4-oxoquinazolin-3-yl)iminomethyl]-2-nitrophenoxy]methyl]benzoic acid
CID 126321770
3-[[4-[(6-bromo-2-butyl-4-oxoquinazolin-3-yl)iminomethyl]-2-iodophenoxy]methyl]benzoic acid
CID 126327556
6-bromo-3-[(3-iodo-5-methoxy-4-phenylmethoxyphenyl)methylideneamino]-2-propylquinazolin-4-one
CID 126308173
6-bromo-3-[(3-ethoxy-5-iodo-4-phenylmethoxyphenyl)methylideneamino]-2-propylquinazolin-4-one
CID 126320223

Frequently Asked Questions

What is the IUPAC name of 6-bromo-3-[[3-iodo-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-2-propylquinazolin-4-one?
The IUPAC name of 6-bromo-3-[[3-iodo-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-2-propylquinazolin-4-one (CID 126315744) is 6-bromo-3-[[3-iodo-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-2-propylquinazolin-4-one.
What is the SMILES notation for 6-bromo-3-[[3-iodo-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-2-propylquinazolin-4-one?
The canonical SMILES for 6-bromo-3-[[3-iodo-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-2-propylquinazolin-4-one is CCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(OCc2ccc([N+](=O)[O-])cc2)c(I)c1.
What is the InChIKey of 6-bromo-3-[[3-iodo-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-2-propylquinazolin-4-one?
The InChIKey is JMAARAQHCKGMMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20BrIN4O4/c1-2-3-24-29-22-10-7-18(26)13-20(22)25(32)30(24)28-14-17-6-11-23(21(27)12-17)35-15-16-4-8-19(9-5-16)31(33)34/h4-14H,2-3,15H2,1H3.
What are the key properties of 6-bromo-3-[[3-iodo-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-2-propylquinazolin-4-one?
6-bromo-3-[[3-iodo-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-2-propylquinazolin-4-one has a molecular weight of 647.27 g/mol, XLogP of 6.09, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-3-[[3-iodo-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-2-propylquinazolin-4-one is sourced from PubChem (CID 126315744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).