6-bromo-3-[[2-bromo-3-chloro-4-(2,2-dimethylpropoxy)-5-methoxyphenyl]methylideneamino]-2-cyclohexylquinazolin-4-one

C27H30Br2ClN3O3 — CID 126326463

IUPAC6-bromo-3-[[2-bromo-3-chloro-4-(2,2-dimethylpropoxy)-5-methoxyphenyl]methylideneamino]-2-cyclohexylquinazolin-4-one
SMILESCOc1cc(C=Nn2c(C3CCCCC3)nc3ccc(Br)cc3c2=O)c(Br)c(Cl)c1OCC(C)(C)C
InChIInChI=1S/C27H30Br2ClN3O3/c1-27(2,3)15-36-24-21(35-4)12-17(22(29)23(24)30)14-31-33-25(16-8-6-5-7-9-16)32-20-11-10-18(28)13-19(20)26(33)34/h10-14,16H,5-9,15H2,1-4H3
InChIKeyPWIMHTYJVPDZCY-UHFFFAOYSA-N
MW639.82 g/mol
LogP7.94
Rot. Bonds6

About 6-bromo-3-[[2-bromo-3-chloro-4-(2,2-dimethylpropoxy)-5-methoxyphenyl]methylideneamino]-2-cyclohexylquinazolin-4-one

6-bromo-3-[[2-bromo-3-chloro-4-(2,2-dimethylpropoxy)-5-methoxyphenyl]methylideneamino]-2-cyclohexylquinazolin-4-one (PubChem CID 126326463) has the molecular formula C27H30Br2ClN3O3 and a molecular weight of 639.82 g/mol. Its IUPAC name is 6-bromo-3-[[2-bromo-3-chloro-4-(2,2-dimethylpropoxy)-5-methoxyphenyl]methylideneamino]-2-cyclohexylquinazolin-4-one.

Molecular Properties

Compound Name6-bromo-3-[[2-bromo-3-chloro-4-(2,2-dimethylpropoxy)-5-methoxyphenyl]methylideneamino]-2-cyclohexylquinazolin-4-one
PubChem CID126326463
Molecular FormulaC27H30Br2ClN3O3
Molecular Weight639.82 g/mol
Exact Mass637.03
IUPAC Name6-bromo-3-[[2-bromo-3-chloro-4-(2,2-dimethylpropoxy)-5-methoxyphenyl]methylideneamino]-2-cyclohexylquinazolin-4-one
SMILESCOc1cc(C=Nn2c(C3CCCCC3)nc3ccc(Br)cc3c2=O)c(Br)c(Cl)c1OCC(C)(C)C
InChIInChI=1S/C27H30Br2ClN3O3/c1-27(2,3)15-36-24-21(35-4)12-17(22(29)23(24)30)14-31-33-25(16-8-6-5-7-9-16)32-20-11-10-18(28)13-19(20)26(33)34/h10-14,16H,5-9,15H2,1-4H3
InChIKeyPWIMHTYJVPDZCY-UHFFFAOYSA-N
XLogP7.94
TPSA65.71 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500639.82
LogP ≤ 57.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[3-bromo-4-[(6-bromo-2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-2-chloro-6-methoxyphenoxy]acetic acid
CID 126317165
6-bromo-2-cyclohexyl-3-[[2,3-dibromo-4-(2,2-dimethylpropoxy)-5-ethoxyphenyl]methylideneamino]quinazolin-4-one
CID 126322809
2-[[3-bromo-4-[(6-bromo-2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-2-chloro-6-methoxyphenoxy]methyl]benzonitrile
CID 126317674
6-bromo-3-[[2-bromo-3-chloro-4-[(3-fluorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-2-cyclohexylquinazolin-4-one
CID 126319687
6-bromo-3-[(2-chloro-4,5-dimethoxyphenyl)methylideneamino]-2-cyclohexylquinazolin-4-one
CID 126331207
6-bromo-2-cyclohexyl-3-[(4-ethoxy-3,5-dimethoxyphenyl)methylideneamino]quinazolin-4-one
CID 126323014
6-bromo-3-[[5-chloro-2-(2,2-dimethylpropoxy)-3-nitrophenyl]methylideneamino]-2-cyclohexylquinazolin-4-one
CID 126326526
ethyl 2-[2,3-dibromo-4-[(6-bromo-2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-6-methoxyphenoxy]acetate
CID 126341594
2-[5-bromo-4-[(6-bromo-2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-2-methoxyphenoxy]acetonitrile
CID 126320748
2-[2-[(6-bromo-2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-4-chloro-6-methoxyphenoxy]acetamide
CID 126323864
6-bromo-3-[[5-bromo-2-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-2-cyclohexylquinazolin-4-one
CID 126323225
6-bromo-3-[[5-chloro-3-methoxy-2-[(4-methylphenyl)methoxy]phenyl]methylideneamino]-2-cyclohexylquinazolin-4-one
CID 126331793

Frequently Asked Questions

What is the IUPAC name of 6-bromo-3-[[2-bromo-3-chloro-4-(2,2-dimethylpropoxy)-5-methoxyphenyl]methylideneamino]-2-cyclohexylquinazolin-4-one?
The IUPAC name of 6-bromo-3-[[2-bromo-3-chloro-4-(2,2-dimethylpropoxy)-5-methoxyphenyl]methylideneamino]-2-cyclohexylquinazolin-4-one (CID 126326463) is 6-bromo-3-[[2-bromo-3-chloro-4-(2,2-dimethylpropoxy)-5-methoxyphenyl]methylideneamino]-2-cyclohexylquinazolin-4-one.
What is the SMILES notation for 6-bromo-3-[[2-bromo-3-chloro-4-(2,2-dimethylpropoxy)-5-methoxyphenyl]methylideneamino]-2-cyclohexylquinazolin-4-one?
The canonical SMILES for 6-bromo-3-[[2-bromo-3-chloro-4-(2,2-dimethylpropoxy)-5-methoxyphenyl]methylideneamino]-2-cyclohexylquinazolin-4-one is COc1cc(C=Nn2c(C3CCCCC3)nc3ccc(Br)cc3c2=O)c(Br)c(Cl)c1OCC(C)(C)C.
What is the InChIKey of 6-bromo-3-[[2-bromo-3-chloro-4-(2,2-dimethylpropoxy)-5-methoxyphenyl]methylideneamino]-2-cyclohexylquinazolin-4-one?
The InChIKey is PWIMHTYJVPDZCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30Br2ClN3O3/c1-27(2,3)15-36-24-21(35-4)12-17(22(29)23(24)30)14-31-33-25(16-8-6-5-7-9-16)32-20-11-10-18(28)13-19(20)26(33)34/h10-14,16H,5-9,15H2,1-4H3.
What are the key properties of 6-bromo-3-[[2-bromo-3-chloro-4-(2,2-dimethylpropoxy)-5-methoxyphenyl]methylideneamino]-2-cyclohexylquinazolin-4-one?
6-bromo-3-[[2-bromo-3-chloro-4-(2,2-dimethylpropoxy)-5-methoxyphenyl]methylideneamino]-2-cyclohexylquinazolin-4-one has a molecular weight of 639.82 g/mol, XLogP of 7.94, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-3-[[2-bromo-3-chloro-4-(2,2-dimethylpropoxy)-5-methoxyphenyl]methylideneamino]-2-cyclohexylquinazolin-4-one is sourced from PubChem (CID 126326463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).