6-bromo-3-[(3-bromo-5-nitro-4-propan-2-yloxyphenyl)methylideneamino]-2-cyclohexylquinazolin-4-one

C24H24Br2N4O4 — CID 126331809

IUPAC6-bromo-3-[(3-bromo-5-nitro-4-propan-2-yloxyphenyl)methylideneamino]-2-cyclohexylquinazolin-4-one
SMILESCC(C)Oc1c(Br)cc(C=Nn2c(C3CCCCC3)nc3ccc(Br)cc3c2=O)cc1[N+](=O)[O-]
InChIInChI=1S/C24H24Br2N4O4/c1-14(2)34-22-19(26)10-15(11-21(22)30(32)33)13-27-29-23(16-6-4-3-5-7-16)28-20-9-8-17(25)12-18(20)24(29)31/h8-14,16H,3-7H2,1-2H3
InChIKeyZJNDESGZCVVQKF-UHFFFAOYSA-N
MW592.29 g/mol
LogP6.55
Rot. Bonds6

About 6-bromo-3-[(3-bromo-5-nitro-4-propan-2-yloxyphenyl)methylideneamino]-2-cyclohexylquinazolin-4-one

6-bromo-3-[(3-bromo-5-nitro-4-propan-2-yloxyphenyl)methylideneamino]-2-cyclohexylquinazolin-4-one (PubChem CID 126331809) has the molecular formula C24H24Br2N4O4 and a molecular weight of 592.29 g/mol. Its IUPAC name is 6-bromo-3-[(3-bromo-5-nitro-4-propan-2-yloxyphenyl)methylideneamino]-2-cyclohexylquinazolin-4-one.

Molecular Properties

Compound Name6-bromo-3-[(3-bromo-5-nitro-4-propan-2-yloxyphenyl)methylideneamino]-2-cyclohexylquinazolin-4-one
PubChem CID126331809
Molecular FormulaC24H24Br2N4O4
Molecular Weight592.29 g/mol
Exact Mass590.02
IUPAC Name6-bromo-3-[(3-bromo-5-nitro-4-propan-2-yloxyphenyl)methylideneamino]-2-cyclohexylquinazolin-4-one
SMILESCC(C)Oc1c(Br)cc(C=Nn2c(C3CCCCC3)nc3ccc(Br)cc3c2=O)cc1[N+](=O)[O-]
InChIInChI=1S/C24H24Br2N4O4/c1-14(2)34-22-19(26)10-15(11-21(22)30(32)33)13-27-29-23(16-6-4-3-5-7-16)28-20-9-8-17(25)12-18(20)24(29)31/h8-14,16H,3-7H2,1-2H3
InChIKeyZJNDESGZCVVQKF-UHFFFAOYSA-N
XLogP6.55
TPSA99.62 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500592.29
LogP ≤ 56.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

6-bromo-3-[(3-bromo-5-nitro-4-propan-2-yloxyphenyl)methylideneamino]-2-ethylquinazolin-4-one
CID 126304206
6-bromo-2-cyclohexyl-3-[(4-propan-2-yloxyphenyl)methylideneamino]quinazolin-4-one
CID 126319574
ethyl (2R)-2-[4-[(6-bromo-2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-2-chloro-6-nitrophenoxy]propanoate
CID 126342862
methyl (2S)-2-[4-[(6-bromo-2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-2-ethoxy-6-nitrophenoxy]propanoate
CID 126332014
6-bromo-2-cyclohexyl-3-[(3,5-dibromo-4-ethoxyphenyl)methylideneamino]quinazolin-4-one
CID 126318008
6-bromo-3-[(5-chloro-2-methoxy-3-nitrophenyl)methylideneamino]-2-cyclohexylquinazolin-4-one
CID 126326148
[4-[(6-bromo-2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-2-ethoxy-6-nitrophenyl] acetate
CID 126330257
6-bromo-2-cyclohexyl-3-[(3,5-dibromo-4-hydroxyphenyl)methylideneamino]quinazolin-4-one
CID 137160443
6-bromo-3-[(5-bromo-3-methoxy-2-propan-2-yloxyphenyl)methylideneamino]-2-cyclohexylquinazolin-4-one
CID 126326964
2-[2-bromo-4-[(6-bromo-2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-6-nitrophenoxy]-N-(2-fluorophenyl)acetamide
CID 126317612
6-bromo-3-[[3-chloro-5-nitro-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-2-cyclohexylquinazolin-4-one
CID 126310692
6-bromo-3-[(3-bromo-4,5-diethoxyphenyl)methylideneamino]-2-cyclohexylquinazolin-4-one
CID 126318249

Frequently Asked Questions

What is the IUPAC name of 6-bromo-3-[(3-bromo-5-nitro-4-propan-2-yloxyphenyl)methylideneamino]-2-cyclohexylquinazolin-4-one?
The IUPAC name of 6-bromo-3-[(3-bromo-5-nitro-4-propan-2-yloxyphenyl)methylideneamino]-2-cyclohexylquinazolin-4-one (CID 126331809) is 6-bromo-3-[(3-bromo-5-nitro-4-propan-2-yloxyphenyl)methylideneamino]-2-cyclohexylquinazolin-4-one.
What is the SMILES notation for 6-bromo-3-[(3-bromo-5-nitro-4-propan-2-yloxyphenyl)methylideneamino]-2-cyclohexylquinazolin-4-one?
The canonical SMILES for 6-bromo-3-[(3-bromo-5-nitro-4-propan-2-yloxyphenyl)methylideneamino]-2-cyclohexylquinazolin-4-one is CC(C)Oc1c(Br)cc(C=Nn2c(C3CCCCC3)nc3ccc(Br)cc3c2=O)cc1[N+](=O)[O-].
What is the InChIKey of 6-bromo-3-[(3-bromo-5-nitro-4-propan-2-yloxyphenyl)methylideneamino]-2-cyclohexylquinazolin-4-one?
The InChIKey is ZJNDESGZCVVQKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24Br2N4O4/c1-14(2)34-22-19(26)10-15(11-21(22)30(32)33)13-27-29-23(16-6-4-3-5-7-16)28-20-9-8-17(25)12-18(20)24(29)31/h8-14,16H,3-7H2,1-2H3.
What are the key properties of 6-bromo-3-[(3-bromo-5-nitro-4-propan-2-yloxyphenyl)methylideneamino]-2-cyclohexylquinazolin-4-one?
6-bromo-3-[(3-bromo-5-nitro-4-propan-2-yloxyphenyl)methylideneamino]-2-cyclohexylquinazolin-4-one has a molecular weight of 592.29 g/mol, XLogP of 6.55, 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-nitro-4-propan-2-yloxyphenyl)methylideneamino]-2-cyclohexylquinazolin-4-one is sourced from PubChem (CID 126331809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).