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

C27H27Br2ClN4O4 — CID 126329655

IUPAC6-bromo-3-[[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)nc3ccc(Br)cc3c2=O)cc1Br)N1CCOCC1
InChIInChI=1S/C27H27Br2ClN4O4/c28-19-6-7-23-20(14-19)27(36)34(26(32-23)18-4-2-1-3-5-18)31-15-17-12-21(29)25(22(30)13-17)38-16-24(35)33-8-10-37-11-9-33/h6-7,12-15,18H,1-5,8-11,16H2
InChIKeyPNTXGAWAKMJTIS-UHFFFAOYSA-N
MW666.80 g/mol
LogP5.74
Rot. Bonds6

About 6-bromo-3-[[3-bromo-5-chloro-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methylideneamino]-2-cyclohexylquinazolin-4-one

6-bromo-3-[[3-bromo-5-chloro-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methylideneamino]-2-cyclohexylquinazolin-4-one (PubChem CID 126329655) has the molecular formula C27H27Br2ClN4O4 and a molecular weight of 666.80 g/mol. Its IUPAC name is 6-bromo-3-[[3-bromo-5-chloro-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methylideneamino]-2-cyclohexylquinazolin-4-one.

Molecular Properties

Compound Name6-bromo-3-[[3-bromo-5-chloro-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methylideneamino]-2-cyclohexylquinazolin-4-one
PubChem CID126329655
Molecular FormulaC27H27Br2ClN4O4
Molecular Weight666.80 g/mol
Exact Mass664.01
IUPAC Name6-bromo-3-[[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)nc3ccc(Br)cc3c2=O)cc1Br)N1CCOCC1
InChIInChI=1S/C27H27Br2ClN4O4/c28-19-6-7-23-20(14-19)27(36)34(26(32-23)18-4-2-1-3-5-18)31-15-17-12-21(29)25(22(30)13-17)38-16-24(35)33-8-10-37-11-9-33/h6-7,12-15,18H,1-5,8-11,16H2
InChIKeyPNTXGAWAKMJTIS-UHFFFAOYSA-N
XLogP5.74
TPSA86.02 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500666.80
LogP ≤ 55.74
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-2-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methylideneamino]-2-cyclohexylquinazolin-4-one
CID 126319811
3-[[3-bromo-5-chloro-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methylideneamino]-2-cyclohexylquinazolin-4-one
CID 126311682
6-bromo-3-[[3-chloro-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methylideneamino]-2-cyclohexylquinazolin-4-one
CID 126330761
methyl 2-[2-bromo-4-[(6-bromo-2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-6-chlorophenoxy]acetate
CID 126308594
2-[2,6-dibromo-4-[(6-bromo-2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]phenoxy]acetic acid
CID 126333799
2-[4-[(6-bromo-2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-2,6-dichlorophenoxy]acetamide
CID 126323249
6-bromo-3-[[5-chloro-2-(2-morpholin-4-yl-2-oxoethoxy)-3-nitrophenyl]methylideneamino]-2-cyclohexylquinazolin-4-one
CID 126329487
6-bromo-3-[[2-bromo-5-methoxy-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methylideneamino]-2-cyclohexylquinazolin-4-one
CID 126310300
6-bromo-2-cyclohexyl-3-[[2,3-dibromo-5-ethoxy-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methylideneamino]quinazolin-4-one
CID 126312504
6-bromo-3-[[3-bromo-5-chloro-4-[(2,4-dichlorophenyl)methoxy]phenyl]methylideneamino]-2-cyclohexylquinazolin-4-one
CID 126333512
6-bromo-2-cyclohexyl-3-[(3,5-dibromo-4-ethoxyphenyl)methylideneamino]quinazolin-4-one
CID 126318008
6-bromo-2-cyclohexyl-3-[[2,5-dimethyl-1-[4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]pyrrol-3-yl]methylideneamino]quinazolin-4-one
CID 126330269

Frequently Asked Questions

What is the IUPAC name of 6-bromo-3-[[3-bromo-5-chloro-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methylideneamino]-2-cyclohexylquinazolin-4-one?
The IUPAC name of 6-bromo-3-[[3-bromo-5-chloro-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methylideneamino]-2-cyclohexylquinazolin-4-one (CID 126329655) is 6-bromo-3-[[3-bromo-5-chloro-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methylideneamino]-2-cyclohexylquinazolin-4-one.
What is the SMILES notation for 6-bromo-3-[[3-bromo-5-chloro-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methylideneamino]-2-cyclohexylquinazolin-4-one?
The canonical SMILES for 6-bromo-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)nc3ccc(Br)cc3c2=O)cc1Br)N1CCOCC1.
What is the InChIKey of 6-bromo-3-[[3-bromo-5-chloro-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methylideneamino]-2-cyclohexylquinazolin-4-one?
The InChIKey is PNTXGAWAKMJTIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27Br2ClN4O4/c28-19-6-7-23-20(14-19)27(36)34(26(32-23)18-4-2-1-3-5-18)31-15-17-12-21(29)25(22(30)13-17)38-16-24(35)33-8-10-37-11-9-33/h6-7,12-15,18H,1-5,8-11,16H2.
What are the key properties of 6-bromo-3-[[3-bromo-5-chloro-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methylideneamino]-2-cyclohexylquinazolin-4-one?
6-bromo-3-[[3-bromo-5-chloro-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methylideneamino]-2-cyclohexylquinazolin-4-one has a molecular weight of 666.80 g/mol, XLogP of 5.74, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-3-[[3-bromo-5-chloro-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methylideneamino]-2-cyclohexylquinazolin-4-one is sourced from PubChem (CID 126329655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).