2-cyclohexyl-3-[[2,3-dibromo-4-[(2R)-butan-2-yl]oxy-5-methoxyphenyl]methylideneamino]quinazolin-4-one

C26H29Br2N3O3 — CID 126302076

IUPAC2-cyclohexyl-3-[[2,3-dibromo-4-[(2R)-butan-2-yl]oxy-5-methoxyphenyl]methylideneamino]quinazolin-4-one
SMILESCC[C@@H](C)Oc1c(OC)cc(C=Nn2c(C3CCCCC3)nc3ccccc3c2=O)c(Br)c1Br
InChIInChI=1S/C26H29Br2N3O3/c1-4-16(2)34-24-21(33-3)14-18(22(27)23(24)28)15-29-31-25(17-10-6-5-7-11-17)30-20-13-9-8-12-19(20)26(31)32/h8-9,12-17H,4-7,10-11H2,1-3H3/t16-/m1/s1
InChIKeyGLKPBEYAFKRPPT-MRXNPFEDSA-N
MW591.34 g/mol
LogP7.04
Rot. Bonds7

About 2-cyclohexyl-3-[[2,3-dibromo-4-[(2R)-butan-2-yl]oxy-5-methoxyphenyl]methylideneamino]quinazolin-4-one

2-cyclohexyl-3-[[2,3-dibromo-4-[(2R)-butan-2-yl]oxy-5-methoxyphenyl]methylideneamino]quinazolin-4-one (PubChem CID 126302076) has the molecular formula C26H29Br2N3O3 and a molecular weight of 591.34 g/mol. Its IUPAC name is 2-cyclohexyl-3-[[2,3-dibromo-4-[(2R)-butan-2-yl]oxy-5-methoxyphenyl]methylideneamino]quinazolin-4-one.

Molecular Properties

Compound Name2-cyclohexyl-3-[[2,3-dibromo-4-[(2R)-butan-2-yl]oxy-5-methoxyphenyl]methylideneamino]quinazolin-4-one
PubChem CID126302076
Molecular FormulaC26H29Br2N3O3
Molecular Weight591.34 g/mol
Exact Mass589.06
IUPAC Name2-cyclohexyl-3-[[2,3-dibromo-4-[(2R)-butan-2-yl]oxy-5-methoxyphenyl]methylideneamino]quinazolin-4-one
SMILESCC[C@@H](C)Oc1c(OC)cc(C=Nn2c(C3CCCCC3)nc3ccccc3c2=O)c(Br)c1Br
InChIInChI=1S/C26H29Br2N3O3/c1-4-16(2)34-24-21(33-3)14-18(22(27)23(24)28)15-29-31-25(17-10-6-5-7-11-17)30-20-13-9-8-12-19(20)26(31)32/h8-9,12-17H,4-7,10-11H2,1-3H3/t16-/m1/s1
InChIKeyGLKPBEYAFKRPPT-MRXNPFEDSA-N
XLogP7.04
TPSA65.71 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500591.34
LogP ≤ 57.04
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-dibromo-4-[(2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-6-methoxyphenyl] acetate
CID 126305785
2-cyclohexyl-3-[[2,3-dibromo-4-[(3,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]quinazolin-4-one
CID 126286753
3-[[5-bromo-2-[(2S)-butan-2-yl]oxy-3-nitrophenyl]methylideneamino]-2-cyclohexylquinazolin-4-one
CID 126285795
6-bromo-3-[[4-[(2R)-butan-2-yl]oxy-3-methoxy-5-prop-2-enylphenyl]methylideneamino]-2-cyclohexylquinazolin-4-one
CID 126342598
3-[[3-[(2S)-butan-2-yl]oxyphenyl]methylideneamino]-2-cyclohexylquinazolin-4-one
CID 126289077
3-[(2-bromo-4,5-diethoxyphenyl)methylideneamino]-2-cyclohexylquinazolin-4-one
CID 126306998
2-[2,3-dibromo-4-[(2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-6-methoxyphenoxy]-N-(2-fluorophenyl)acetamide
CID 126288531
3-[[2-[(2R)-butan-2-yl]oxy-5-chloro-3-nitrophenyl]methylideneamino]-2-cyclohexylquinazolin-4-one
CID 126283901
2-cyclohexyl-3-[(2-propan-2-yloxyphenyl)methylideneamino]quinazolin-4-one
CID 126284648
3-[[2,3-dibromo-4-[(2R)-butan-2-yl]oxy-5-methoxyphenyl]methylideneamino]-2-(4-methoxy-2-methyl-5-propan-2-ylphenyl)quinazolin-4-one
CID 126299229
(2S)-2-[2,3-dibromo-4-[(6-bromo-2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-6-ethoxyphenoxy]propanoic acid
CID 126322840
methyl (2S)-2-[3-bromo-2-chloro-4-[(2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-6-ethoxyphenoxy]propanoate
CID 126303553

Frequently Asked Questions

What is the IUPAC name of 2-cyclohexyl-3-[[2,3-dibromo-4-[(2R)-butan-2-yl]oxy-5-methoxyphenyl]methylideneamino]quinazolin-4-one?
The IUPAC name of 2-cyclohexyl-3-[[2,3-dibromo-4-[(2R)-butan-2-yl]oxy-5-methoxyphenyl]methylideneamino]quinazolin-4-one (CID 126302076) is 2-cyclohexyl-3-[[2,3-dibromo-4-[(2R)-butan-2-yl]oxy-5-methoxyphenyl]methylideneamino]quinazolin-4-one.
What is the SMILES notation for 2-cyclohexyl-3-[[2,3-dibromo-4-[(2R)-butan-2-yl]oxy-5-methoxyphenyl]methylideneamino]quinazolin-4-one?
The canonical SMILES for 2-cyclohexyl-3-[[2,3-dibromo-4-[(2R)-butan-2-yl]oxy-5-methoxyphenyl]methylideneamino]quinazolin-4-one is CC[C@@H](C)Oc1c(OC)cc(C=Nn2c(C3CCCCC3)nc3ccccc3c2=O)c(Br)c1Br.
What is the InChIKey of 2-cyclohexyl-3-[[2,3-dibromo-4-[(2R)-butan-2-yl]oxy-5-methoxyphenyl]methylideneamino]quinazolin-4-one?
The InChIKey is GLKPBEYAFKRPPT-MRXNPFEDSA-N. The full InChI is InChI=1S/C26H29Br2N3O3/c1-4-16(2)34-24-21(33-3)14-18(22(27)23(24)28)15-29-31-25(17-10-6-5-7-11-17)30-20-13-9-8-12-19(20)26(31)32/h8-9,12-17H,4-7,10-11H2,1-3H3/t16-/m1/s1.
What are the key properties of 2-cyclohexyl-3-[[2,3-dibromo-4-[(2R)-butan-2-yl]oxy-5-methoxyphenyl]methylideneamino]quinazolin-4-one?
2-cyclohexyl-3-[[2,3-dibromo-4-[(2R)-butan-2-yl]oxy-5-methoxyphenyl]methylideneamino]quinazolin-4-one has a molecular weight of 591.34 g/mol, XLogP of 7.04, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclohexyl-3-[[2,3-dibromo-4-[(2R)-butan-2-yl]oxy-5-methoxyphenyl]methylideneamino]quinazolin-4-one is sourced from PubChem (CID 126302076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).