3-[[3-bromo-5-chloro-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methylideneamino]-2-cyclohexylquinazolin-4-one

C27H28BrClN4O4 — CID 126311682

IUPAC3-[[3-bromo-5-chloro-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methylideneamino]-2-cyclohexylquinazolin-4-one
SMILESO=C(COc1c(Cl)cc(C=Nn2c(C3CCCCC3)nc3ccccc3c2=O)cc1Br)N1CCOCC1
InChIInChI=1S/C27H28BrClN4O4/c28-21-14-18(15-22(29)25(21)37-17-24(34)32-10-12-36-13-11-32)16-30-33-26(19-6-2-1-3-7-19)31-23-9-5-4-8-20(23)27(33)35/h4-5,8-9,14-16,19H,1-3,6-7,10-13,17H2
InChIKeyNLQKBXSITBMZFP-UHFFFAOYSA-N
MW587.90 g/mol
LogP4.98
Rot. Bonds6

About 3-[[3-bromo-5-chloro-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methylideneamino]-2-cyclohexylquinazolin-4-one

3-[[3-bromo-5-chloro-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methylideneamino]-2-cyclohexylquinazolin-4-one (PubChem CID 126311682) has the molecular formula C27H28BrClN4O4 and a molecular weight of 587.90 g/mol. Its IUPAC name is 3-[[3-bromo-5-chloro-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methylideneamino]-2-cyclohexylquinazolin-4-one.

Molecular Properties

Compound Name3-[[3-bromo-5-chloro-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methylideneamino]-2-cyclohexylquinazolin-4-one
PubChem CID126311682
Molecular FormulaC27H28BrClN4O4
Molecular Weight587.90 g/mol
Exact Mass586.10
IUPAC Name3-[[3-bromo-5-chloro-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methylideneamino]-2-cyclohexylquinazolin-4-one
SMILESO=C(COc1c(Cl)cc(C=Nn2c(C3CCCCC3)nc3ccccc3c2=O)cc1Br)N1CCOCC1
InChIInChI=1S/C27H28BrClN4O4/c28-21-14-18(15-22(29)25(21)37-17-24(34)32-10-12-36-13-11-32)16-30-33-26(19-6-2-1-3-7-19)31-23-9-5-4-8-20(23)27(33)35/h4-5,8-9,14-16,19H,1-3,6-7,10-13,17H2
InChIKeyNLQKBXSITBMZFP-UHFFFAOYSA-N
XLogP4.98
TPSA86.02 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500587.90
LogP ≤ 54.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

6-bromo-3-[[3-bromo-5-chloro-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methylideneamino]-2-cyclohexylquinazolin-4-one
CID 126329655
2-[2,6-dichloro-4-[(2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]phenoxy]acetic acid
CID 126298167
[2-bromo-6-chloro-4-[(2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]phenyl] acetate
CID 126285471
6-bromo-3-[[3-bromo-5-chloro-2-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methylideneamino]-2-cyclohexylquinazolin-4-one
CID 126319811
2-[2-bromo-6-chloro-4-[(2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]phenoxy]-N-(2-methylphenyl)acetamide
CID 126288789
2-[2-bromo-6-chloro-4-[(2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]phenoxy]-N-(4-methylphenyl)acetamide
CID 126289813
6-bromo-3-[[3-chloro-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methylideneamino]-2-cyclohexylquinazolin-4-one
CID 126330761
3-[[3-bromo-5-chloro-4-[(2-fluorophenyl)methoxy]phenyl]methylideneamino]-2-cyclohexylquinazolin-4-one
CID 126302100
3-[[5-bromo-2-(2-morpholin-4-yl-2-oxoethoxy)-3-nitrophenyl]methylideneamino]-2-cyclohexylquinazolin-4-one
CID 126301632
2-[2-chloro-4-[(2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-6-methoxyphenoxy]acetic acid
CID 126312018
methyl 2-[2-bromo-4-[(6-bromo-2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-6-chlorophenoxy]acetate
CID 126308594
3-[[3-bromo-5-chloro-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methylideneamino]-1H-quinazoline-2,4-dione
CID 126349986

Frequently Asked Questions

What is the IUPAC name of 3-[[3-bromo-5-chloro-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methylideneamino]-2-cyclohexylquinazolin-4-one?
The IUPAC name of 3-[[3-bromo-5-chloro-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methylideneamino]-2-cyclohexylquinazolin-4-one (CID 126311682) is 3-[[3-bromo-5-chloro-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methylideneamino]-2-cyclohexylquinazolin-4-one.
What is the SMILES notation for 3-[[3-bromo-5-chloro-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methylideneamino]-2-cyclohexylquinazolin-4-one?
The canonical SMILES for 3-[[3-bromo-5-chloro-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methylideneamino]-2-cyclohexylquinazolin-4-one is O=C(COc1c(Cl)cc(C=Nn2c(C3CCCCC3)nc3ccccc3c2=O)cc1Br)N1CCOCC1.
What is the InChIKey of 3-[[3-bromo-5-chloro-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methylideneamino]-2-cyclohexylquinazolin-4-one?
The InChIKey is NLQKBXSITBMZFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28BrClN4O4/c28-21-14-18(15-22(29)25(21)37-17-24(34)32-10-12-36-13-11-32)16-30-33-26(19-6-2-1-3-7-19)31-23-9-5-4-8-20(23)27(33)35/h4-5,8-9,14-16,19H,1-3,6-7,10-13,17H2.
What are the key properties of 3-[[3-bromo-5-chloro-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methylideneamino]-2-cyclohexylquinazolin-4-one?
3-[[3-bromo-5-chloro-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methylideneamino]-2-cyclohexylquinazolin-4-one has a molecular weight of 587.90 g/mol, XLogP of 4.98, 6 rotatable bonds, 0 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]-2-cyclohexylquinazolin-4-one is sourced from PubChem (CID 126311682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).