3-[[3-bromo-5-chloro-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methylideneamino]-1H-quinazoline-2,4-dione

C21H18BrClN4O5 — CID 126349986

IUPAC3-[[3-bromo-5-chloro-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methylideneamino]-1H-quinazoline-2,4-dione
SMILESO=C(COc1c(Cl)cc(C=Nn2c(=O)[nH]c3ccccc3c2=O)cc1Br)N1CCOCC1
InChIInChI=1S/C21H18BrClN4O5/c22-15-9-13(10-16(23)19(15)32-12-18(28)26-5-7-31-8-6-26)11-24-27-20(29)14-3-1-2-4-17(14)25-21(27)30/h1-4,9-11H,5-8,12H2,(H,25,30)
InChIKeyIKXTZDXAURXIIX-UHFFFAOYSA-N
MW521.76 g/mol
LogP2.23
Rot. Bonds5

About 3-[[3-bromo-5-chloro-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methylideneamino]-1H-quinazoline-2,4-dione

3-[[3-bromo-5-chloro-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methylideneamino]-1H-quinazoline-2,4-dione (PubChem CID 126349986) has the molecular formula C21H18BrClN4O5 and a molecular weight of 521.76 g/mol. Its IUPAC name is 3-[[3-bromo-5-chloro-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methylideneamino]-1H-quinazoline-2,4-dione.

Molecular Properties

Compound Name3-[[3-bromo-5-chloro-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methylideneamino]-1H-quinazoline-2,4-dione
PubChem CID126349986
Molecular FormulaC21H18BrClN4O5
Molecular Weight521.76 g/mol
Exact Mass520.01
IUPAC Name3-[[3-bromo-5-chloro-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methylideneamino]-1H-quinazoline-2,4-dione
SMILESO=C(COc1c(Cl)cc(C=Nn2c(=O)[nH]c3ccccc3c2=O)cc1Br)N1CCOCC1
InChIInChI=1S/C21H18BrClN4O5/c22-15-9-13(10-16(23)19(15)32-12-18(28)26-5-7-31-8-6-26)11-24-27-20(29)14-3-1-2-4-17(14)25-21(27)30/h1-4,9-11H,5-8,12H2,(H,25,30)
InChIKeyIKXTZDXAURXIIX-UHFFFAOYSA-N
XLogP2.23
TPSA105.99 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.76
LogP ≤ 52.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-[2-bromo-6-chloro-4-[(2,4-dioxo-1H-quinazolin-3-yl)iminomethyl]phenoxy]acetate
CID 4567657
3-[[3-bromo-5-chloro-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methylideneamino]-2-cyclohexylquinazolin-4-one
CID 126311682
2-[2-bromo-6-chloro-4-[(2,4-dioxo-1H-quinazolin-3-yl)iminomethyl]phenoxy]-N-(4-methylphenyl)acetamide
CID 126358706
2-[2-bromo-6-chloro-4-[(2,4-dioxo-1H-quinazolin-3-yl)iminomethyl]phenoxy]propanoic acid
CID 5109797
3-[[2-(2-morpholin-4-yl-2-oxoethoxy)-3-nitrophenyl]methylideneamino]-1H-quinazoline-2,4-dione
CID 3621193
3-[[3-bromo-5-chloro-4-[(3-methylphenyl)methoxy]phenyl]methylideneamino]-1H-quinazoline-2,4-dione
CID 3420611
[2,6-dibromo-4-[(2,4-dioxo-1H-quinazolin-3-yl)iminomethyl]phenyl] acetate
CID 3932143
3-[[4-[(4-bromophenyl)methoxy]-3,5-dichlorophenyl]methylideneamino]-1H-quinazoline-2,4-dione
CID 126359501
6-bromo-3-[[3-bromo-5-chloro-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methylideneamino]-2-cyclohexylquinazolin-4-one
CID 126329655
3-[[2,5-dimethyl-1-[4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]pyrrol-3-yl]methylideneamino]-1H-quinazoline-2,4-dione
CID 126358749
2-[2,6-dichloro-4-[(2,4-dioxo-1H-quinazolin-3-yl)iminomethyl]phenoxy]acetonitrile
CID 3515353
(2R)-2-[2,6-dichloro-4-[(2,4-dioxo-1H-quinazolin-3-yl)iminomethyl]phenoxy]propanoic acid
CID 126349721

Frequently Asked Questions

What is the IUPAC name of 3-[[3-bromo-5-chloro-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methylideneamino]-1H-quinazoline-2,4-dione?
The IUPAC name of 3-[[3-bromo-5-chloro-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methylideneamino]-1H-quinazoline-2,4-dione (CID 126349986) is 3-[[3-bromo-5-chloro-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methylideneamino]-1H-quinazoline-2,4-dione.
What is the SMILES notation for 3-[[3-bromo-5-chloro-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methylideneamino]-1H-quinazoline-2,4-dione?
The canonical SMILES for 3-[[3-bromo-5-chloro-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methylideneamino]-1H-quinazoline-2,4-dione is O=C(COc1c(Cl)cc(C=Nn2c(=O)[nH]c3ccccc3c2=O)cc1Br)N1CCOCC1.
What is the InChIKey of 3-[[3-bromo-5-chloro-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methylideneamino]-1H-quinazoline-2,4-dione?
The InChIKey is IKXTZDXAURXIIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18BrClN4O5/c22-15-9-13(10-16(23)19(15)32-12-18(28)26-5-7-31-8-6-26)11-24-27-20(29)14-3-1-2-4-17(14)25-21(27)30/h1-4,9-11H,5-8,12H2,(H,25,30).
What are the key properties of 3-[[3-bromo-5-chloro-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methylideneamino]-1H-quinazoline-2,4-dione?
3-[[3-bromo-5-chloro-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methylideneamino]-1H-quinazoline-2,4-dione has a molecular weight of 521.76 g/mol, XLogP of 2.23, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-bromo-5-chloro-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methylideneamino]-1H-quinazoline-2,4-dione is sourced from PubChem (CID 126349986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).