6-bromo-2-cyclohexyl-3-[[1-(4-hydroxyphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]quinazolin-4-one

C27H27BrN4O2 — CID 126321960

IUPAC6-bromo-2-cyclohexyl-3-[[1-(4-hydroxyphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]quinazolin-4-one
SMILESCc1cc(C=Nn2c(C3CCCCC3)nc3ccc(Br)cc3c2=O)c(C)n1-c1ccc(O)cc1
InChIInChI=1S/C27H27BrN4O2/c1-17-14-20(18(2)31(17)22-9-11-23(33)12-10-22)16-29-32-26(19-6-4-3-5-7-19)30-25-13-8-21(28)15-24(25)27(32)34/h8-16,19,33H,3-7H2,1-2H3
InChIKeyJWACASHQCXWYOL-UHFFFAOYSA-N
MW519.44 g/mol
LogP6.20
Rot. Bonds4

About 6-bromo-2-cyclohexyl-3-[[1-(4-hydroxyphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]quinazolin-4-one

6-bromo-2-cyclohexyl-3-[[1-(4-hydroxyphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]quinazolin-4-one (PubChem CID 126321960) has the molecular formula C27H27BrN4O2 and a molecular weight of 519.44 g/mol. Its IUPAC name is 6-bromo-2-cyclohexyl-3-[[1-(4-hydroxyphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]quinazolin-4-one.

Molecular Properties

Compound Name6-bromo-2-cyclohexyl-3-[[1-(4-hydroxyphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]quinazolin-4-one
PubChem CID126321960
Molecular FormulaC27H27BrN4O2
Molecular Weight519.44 g/mol
Exact Mass518.13
IUPAC Name6-bromo-2-cyclohexyl-3-[[1-(4-hydroxyphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]quinazolin-4-one
SMILESCc1cc(C=Nn2c(C3CCCCC3)nc3ccc(Br)cc3c2=O)c(C)n1-c1ccc(O)cc1
InChIInChI=1S/C27H27BrN4O2/c1-17-14-20(18(2)31(17)22-9-11-23(33)12-10-22)16-29-32-26(19-6-4-3-5-7-19)30-25-13-8-21(28)15-24(25)27(32)34/h8-16,19,33H,3-7H2,1-2H3
InChIKeyJWACASHQCXWYOL-UHFFFAOYSA-N
XLogP6.20
TPSA72.41 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.44
LogP ≤ 56.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

6-bromo-3-[[1-(4-butylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-cyclohexylquinazolin-4-one
CID 126330245
6-bromo-2-cyclohexyl-3-[[1-(2,6-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]quinazolin-4-one
CID 126323988
6-bromo-3-[[1-[4-[(4-chlorophenyl)methoxy]phenyl]-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-cyclohexylquinazolin-4-one
CID 126323092
6-bromo-2-cyclohexyl-3-[[2,5-dimethyl-1-[4-(naphthalen-1-ylmethoxy)phenyl]pyrrol-3-yl]methylideneamino]quinazolin-4-one
CID 126326191
2-cyclohexyl-3-[[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]quinazolin-4-one
CID 126284064
6-bromo-2-cyclohexyl-3-[[1-(2-ethylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]quinazolin-4-one
CID 126317559
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
2-[4-[3-[(6-bromo-2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-2,5-dimethylpyrrol-1-yl]phenoxy]-N-(4-chlorophenyl)acetamide
CID 126338261
6-bromo-2-cyclohexyl-3-[(3,5-dibromo-4-hydroxyphenyl)methylideneamino]quinazolin-4-one
CID 137160443
6-bromo-3-[(3-bromo-5-chloro-2-hydroxyphenyl)methylideneamino]-2-cyclohexylquinazolin-4-one
CID 137160399
6-bromo-2-cyclohexyl-3-[(2,4,6-tribromo-3-hydroxyphenyl)methylideneamino]quinazolin-4-one
CID 126316882
6-bromo-2-cyclohexyl-3-[(2-methoxy-4-pyrrolidin-1-ylphenyl)methylideneamino]quinazolin-4-one
CID 126326024

Frequently Asked Questions

What is the IUPAC name of 6-bromo-2-cyclohexyl-3-[[1-(4-hydroxyphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]quinazolin-4-one?
The IUPAC name of 6-bromo-2-cyclohexyl-3-[[1-(4-hydroxyphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]quinazolin-4-one (CID 126321960) is 6-bromo-2-cyclohexyl-3-[[1-(4-hydroxyphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]quinazolin-4-one.
What is the SMILES notation for 6-bromo-2-cyclohexyl-3-[[1-(4-hydroxyphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]quinazolin-4-one?
The canonical SMILES for 6-bromo-2-cyclohexyl-3-[[1-(4-hydroxyphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]quinazolin-4-one is Cc1cc(C=Nn2c(C3CCCCC3)nc3ccc(Br)cc3c2=O)c(C)n1-c1ccc(O)cc1.
What is the InChIKey of 6-bromo-2-cyclohexyl-3-[[1-(4-hydroxyphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]quinazolin-4-one?
The InChIKey is JWACASHQCXWYOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27BrN4O2/c1-17-14-20(18(2)31(17)22-9-11-23(33)12-10-22)16-29-32-26(19-6-4-3-5-7-19)30-25-13-8-21(28)15-24(25)27(32)34/h8-16,19,33H,3-7H2,1-2H3.
What are the key properties of 6-bromo-2-cyclohexyl-3-[[1-(4-hydroxyphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]quinazolin-4-one?
6-bromo-2-cyclohexyl-3-[[1-(4-hydroxyphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]quinazolin-4-one has a molecular weight of 519.44 g/mol, XLogP of 6.20, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-2-cyclohexyl-3-[[1-(4-hydroxyphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]quinazolin-4-one is sourced from PubChem (CID 126321960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).