2-cyclohexyl-3-[(3-iodo-5-methoxy-4-propan-2-yloxyphenyl)methylideneamino]quinazolin-4-one

C25H28IN3O3 — CID 126314048

IUPAC2-cyclohexyl-3-[(3-iodo-5-methoxy-4-propan-2-yloxyphenyl)methylideneamino]quinazolin-4-one
SMILESCOc1cc(C=Nn2c(C3CCCCC3)nc3ccccc3c2=O)cc(I)c1OC(C)C
InChIInChI=1S/C25H28IN3O3/c1-16(2)32-23-20(26)13-17(14-22(23)31-3)15-27-29-24(18-9-5-4-6-10-18)28-21-12-8-7-11-19(21)25(29)30/h7-8,11-16,18H,4-6,9-10H2,1-3H3
InChIKeyVJEUXKNXZLKXNQ-UHFFFAOYSA-N
MW545.42 g/mol
LogP5.73
Rot. Bonds6

About 2-cyclohexyl-3-[(3-iodo-5-methoxy-4-propan-2-yloxyphenyl)methylideneamino]quinazolin-4-one

2-cyclohexyl-3-[(3-iodo-5-methoxy-4-propan-2-yloxyphenyl)methylideneamino]quinazolin-4-one (PubChem CID 126314048) has the molecular formula C25H28IN3O3 and a molecular weight of 545.42 g/mol. Its IUPAC name is 2-cyclohexyl-3-[(3-iodo-5-methoxy-4-propan-2-yloxyphenyl)methylideneamino]quinazolin-4-one.

Molecular Properties

Compound Name2-cyclohexyl-3-[(3-iodo-5-methoxy-4-propan-2-yloxyphenyl)methylideneamino]quinazolin-4-one
PubChem CID126314048
Molecular FormulaC25H28IN3O3
Molecular Weight545.42 g/mol
Exact Mass545.12
IUPAC Name2-cyclohexyl-3-[(3-iodo-5-methoxy-4-propan-2-yloxyphenyl)methylideneamino]quinazolin-4-one
SMILESCOc1cc(C=Nn2c(C3CCCCC3)nc3ccccc3c2=O)cc(I)c1OC(C)C
InChIInChI=1S/C25H28IN3O3/c1-16(2)32-23-20(26)13-17(14-22(23)31-3)15-27-29-24(18-9-5-4-6-10-18)28-21-12-8-7-11-19(21)25(29)30/h7-8,11-16,18H,4-6,9-10H2,1-3H3
InChIKeyVJEUXKNXZLKXNQ-UHFFFAOYSA-N
XLogP5.73
TPSA65.71 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500545.42
LogP ≤ 55.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-cyclohexyl-3-[(3-iodo-5-methoxy-4-propan-2-yloxyphenyl)methylideneamino]quinazolin-4-one with MolForge

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Launch Full Analysis

Related Compounds

2-cyclohexyl-3-[[3-iodo-5-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]quinazolin-4-one
CID 126306064
(2S)-2-[4-[(2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-2-ethoxy-6-iodophenoxy]propanoic acid
CID 126294444
propan-2-yl 2-[4-[(2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-2,6-diiodophenoxy]acetate
CID 126305846
2-[4-[(2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-2,6-diiodophenoxy]acetic acid
CID 126288723
(2S)-2-[4-[(2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-2-iodophenoxy]propanoic acid
CID 126285694
methyl (2S)-2-[4-[(2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-2-iodophenoxy]propanoate
CID 126285593
2-cyclohexyl-3-[(2-propan-2-yloxyphenyl)methylideneamino]quinazolin-4-one
CID 126284648
2-[2-chloro-4-[(2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-6-methoxyphenoxy]acetic acid
CID 126312018
ethyl 2-[4-[(2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-2,6-dimethoxyphenoxy]acetate
CID 126288237
ethyl (2R)-2-[4-[(2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-2-methoxy-6-prop-2-enylphenoxy]propanoate
CID 126313779
2-cyclohexyl-3-[[4-(2,2-dimethylpropoxy)-3-iodophenyl]methylideneamino]quinazolin-4-one
CID 126293081
2-cyclohexyl-3-[[2,3-dibromo-4-[(2R)-butan-2-yl]oxy-5-methoxyphenyl]methylideneamino]quinazolin-4-one
CID 126302076

Frequently Asked Questions

What is the IUPAC name of 2-cyclohexyl-3-[(3-iodo-5-methoxy-4-propan-2-yloxyphenyl)methylideneamino]quinazolin-4-one?
The IUPAC name of 2-cyclohexyl-3-[(3-iodo-5-methoxy-4-propan-2-yloxyphenyl)methylideneamino]quinazolin-4-one (CID 126314048) is 2-cyclohexyl-3-[(3-iodo-5-methoxy-4-propan-2-yloxyphenyl)methylideneamino]quinazolin-4-one.
What is the SMILES notation for 2-cyclohexyl-3-[(3-iodo-5-methoxy-4-propan-2-yloxyphenyl)methylideneamino]quinazolin-4-one?
The canonical SMILES for 2-cyclohexyl-3-[(3-iodo-5-methoxy-4-propan-2-yloxyphenyl)methylideneamino]quinazolin-4-one is COc1cc(C=Nn2c(C3CCCCC3)nc3ccccc3c2=O)cc(I)c1OC(C)C.
What is the InChIKey of 2-cyclohexyl-3-[(3-iodo-5-methoxy-4-propan-2-yloxyphenyl)methylideneamino]quinazolin-4-one?
The InChIKey is VJEUXKNXZLKXNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28IN3O3/c1-16(2)32-23-20(26)13-17(14-22(23)31-3)15-27-29-24(18-9-5-4-6-10-18)28-21-12-8-7-11-19(21)25(29)30/h7-8,11-16,18H,4-6,9-10H2,1-3H3.
What are the key properties of 2-cyclohexyl-3-[(3-iodo-5-methoxy-4-propan-2-yloxyphenyl)methylideneamino]quinazolin-4-one?
2-cyclohexyl-3-[(3-iodo-5-methoxy-4-propan-2-yloxyphenyl)methylideneamino]quinazolin-4-one has a molecular weight of 545.42 g/mol, XLogP of 5.73, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclohexyl-3-[(3-iodo-5-methoxy-4-propan-2-yloxyphenyl)methylideneamino]quinazolin-4-one is sourced from PubChem (CID 126314048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).