3-[[3-bromo-5-chloro-4-[(3-methylphenyl)methoxy]phenyl]methylideneamino]-1H-quinazoline-2,4-dione

C23H17BrClN3O3 — CID 3420611

IUPAC3-[[3-bromo-5-chloro-4-[(3-methylphenyl)methoxy]phenyl]methylideneamino]-1H-quinazoline-2,4-dione
SMILESCc1cccc(COc2c(Cl)cc(C=Nn3c(=O)[nH]c4ccccc4c3=O)cc2Br)c1
InChIInChI=1S/C23H17BrClN3O3/c1-14-5-4-6-15(9-14)13-31-21-18(24)10-16(11-19(21)25)12-26-28-22(29)17-7-2-3-8-20(17)27-23(28)30/h2-12H,13H2,1H3,(H,27,30)
InChIKeyUOKIFJHYRYUJAV-UHFFFAOYSA-N
MW498.76 g/mol
LogP4.88
Rot. Bonds5

About 3-[[3-bromo-5-chloro-4-[(3-methylphenyl)methoxy]phenyl]methylideneamino]-1H-quinazoline-2,4-dione

3-[[3-bromo-5-chloro-4-[(3-methylphenyl)methoxy]phenyl]methylideneamino]-1H-quinazoline-2,4-dione (PubChem CID 3420611) has the molecular formula C23H17BrClN3O3 and a molecular weight of 498.76 g/mol. Its IUPAC name is 3-[[3-bromo-5-chloro-4-[(3-methylphenyl)methoxy]phenyl]methylideneamino]-1H-quinazoline-2,4-dione.

Molecular Properties

Compound Name3-[[3-bromo-5-chloro-4-[(3-methylphenyl)methoxy]phenyl]methylideneamino]-1H-quinazoline-2,4-dione
PubChem CID3420611
Molecular FormulaC23H17BrClN3O3
Molecular Weight498.76 g/mol
Exact Mass497.01
IUPAC Name3-[[3-bromo-5-chloro-4-[(3-methylphenyl)methoxy]phenyl]methylideneamino]-1H-quinazoline-2,4-dione
SMILESCc1cccc(COc2c(Cl)cc(C=Nn3c(=O)[nH]c4ccccc4c3=O)cc2Br)c1
InChIInChI=1S/C23H17BrClN3O3/c1-14-5-4-6-15(9-14)13-31-21-18(24)10-16(11-19(21)25)12-26-28-22(29)17-7-2-3-8-20(17)27-23(28)30/h2-12H,13H2,1H3,(H,27,30)
InChIKeyUOKIFJHYRYUJAV-UHFFFAOYSA-N
XLogP4.88
TPSA76.45 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.76
LogP ≤ 54.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

3-[[4-[(4-bromophenyl)methoxy]-3,5-dichlorophenyl]methylideneamino]-1H-quinazoline-2,4-dione
CID 126359501
methyl 2-[2-bromo-6-chloro-4-[(2,4-dioxo-1H-quinazolin-3-yl)iminomethyl]phenoxy]acetate
CID 4567657
3-[[3,5-dichloro-4-[(3-nitrophenyl)methoxy]phenyl]methylideneamino]-1H-quinazoline-2,4-dione
CID 3957554
3-[[3,5-dichloro-4-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]-1H-quinazoline-2,4-dione
CID 4519584
2-[2-bromo-6-chloro-4-[(2,4-dioxo-1H-quinazolin-3-yl)iminomethyl]phenoxy]-N-(4-methylphenyl)acetamide
CID 126358706
3-[[4-[(4-bromophenyl)methoxy]-3-chloro-5-methoxyphenyl]methylideneamino]-1H-quinazoline-2,4-dione
CID 126347567
2-[2-bromo-6-chloro-4-[(2,4-dioxo-1H-quinazolin-3-yl)iminomethyl]phenoxy]propanoic acid
CID 5109797
3-[[3-bromo-5-chloro-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methylideneamino]-1H-quinazoline-2,4-dione
CID 126349986
3-[[5-bromo-2-[(3-methylphenyl)methoxy]-3-nitrophenyl]methylideneamino]-1H-quinazoline-2,4-dione
CID 126361284
3-[[3-bromo-5-ethoxy-4-[(3-nitrophenyl)methoxy]phenyl]methylideneamino]-1H-quinazoline-2,4-dione
CID 126357420
3-[[2-chloro-4-[(2,4-dioxo-1H-quinazolin-3-yl)iminomethyl]-6-nitrophenoxy]methyl]benzoic acid
CID 3330770
2-[2,6-dichloro-4-[(2,4-dioxo-1H-quinazolin-3-yl)iminomethyl]phenoxy]acetonitrile
CID 3515353

Frequently Asked Questions

What is the IUPAC name of 3-[[3-bromo-5-chloro-4-[(3-methylphenyl)methoxy]phenyl]methylideneamino]-1H-quinazoline-2,4-dione?
The IUPAC name of 3-[[3-bromo-5-chloro-4-[(3-methylphenyl)methoxy]phenyl]methylideneamino]-1H-quinazoline-2,4-dione (CID 3420611) is 3-[[3-bromo-5-chloro-4-[(3-methylphenyl)methoxy]phenyl]methylideneamino]-1H-quinazoline-2,4-dione.
What is the SMILES notation for 3-[[3-bromo-5-chloro-4-[(3-methylphenyl)methoxy]phenyl]methylideneamino]-1H-quinazoline-2,4-dione?
The canonical SMILES for 3-[[3-bromo-5-chloro-4-[(3-methylphenyl)methoxy]phenyl]methylideneamino]-1H-quinazoline-2,4-dione is Cc1cccc(COc2c(Cl)cc(C=Nn3c(=O)[nH]c4ccccc4c3=O)cc2Br)c1.
What is the InChIKey of 3-[[3-bromo-5-chloro-4-[(3-methylphenyl)methoxy]phenyl]methylideneamino]-1H-quinazoline-2,4-dione?
The InChIKey is UOKIFJHYRYUJAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17BrClN3O3/c1-14-5-4-6-15(9-14)13-31-21-18(24)10-16(11-19(21)25)12-26-28-22(29)17-7-2-3-8-20(17)27-23(28)30/h2-12H,13H2,1H3,(H,27,30).
What are the key properties of 3-[[3-bromo-5-chloro-4-[(3-methylphenyl)methoxy]phenyl]methylideneamino]-1H-quinazoline-2,4-dione?
3-[[3-bromo-5-chloro-4-[(3-methylphenyl)methoxy]phenyl]methylideneamino]-1H-quinazoline-2,4-dione has a molecular weight of 498.76 g/mol, XLogP of 4.88, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-bromo-5-chloro-4-[(3-methylphenyl)methoxy]phenyl]methylideneamino]-1H-quinazoline-2,4-dione is sourced from PubChem (CID 3420611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).