6-bromo-3-[(3-ethoxy-5-iodo-4-phenylmethoxyphenyl)methylideneamino]-2-propan-2-ylquinazolin-4-one

C27H25BrIN3O3 — CID 126302776

IUPAC6-bromo-3-[(3-ethoxy-5-iodo-4-phenylmethoxyphenyl)methylideneamino]-2-propan-2-ylquinazolin-4-one
SMILESCCOc1cc(C=Nn2c(C(C)C)nc3ccc(Br)cc3c2=O)cc(I)c1OCc1ccccc1
InChIInChI=1S/C27H25BrIN3O3/c1-4-34-24-13-19(12-22(29)25(24)35-16-18-8-6-5-7-9-18)15-30-32-26(17(2)3)31-23-11-10-20(28)14-21(23)27(32)33/h5-15,17H,4,16H2,1-3H3
InChIKeyUKZPQIWLVZDRFN-UHFFFAOYSA-N
MW646.32 g/mol
LogP6.75
Rot. Bonds8

About 6-bromo-3-[(3-ethoxy-5-iodo-4-phenylmethoxyphenyl)methylideneamino]-2-propan-2-ylquinazolin-4-one

6-bromo-3-[(3-ethoxy-5-iodo-4-phenylmethoxyphenyl)methylideneamino]-2-propan-2-ylquinazolin-4-one (PubChem CID 126302776) has the molecular formula C27H25BrIN3O3 and a molecular weight of 646.32 g/mol. Its IUPAC name is 6-bromo-3-[(3-ethoxy-5-iodo-4-phenylmethoxyphenyl)methylideneamino]-2-propan-2-ylquinazolin-4-one.

Molecular Properties

Compound Name6-bromo-3-[(3-ethoxy-5-iodo-4-phenylmethoxyphenyl)methylideneamino]-2-propan-2-ylquinazolin-4-one
PubChem CID126302776
Molecular FormulaC27H25BrIN3O3
Molecular Weight646.32 g/mol
Exact Mass645.01
IUPAC Name6-bromo-3-[(3-ethoxy-5-iodo-4-phenylmethoxyphenyl)methylideneamino]-2-propan-2-ylquinazolin-4-one
SMILESCCOc1cc(C=Nn2c(C(C)C)nc3ccc(Br)cc3c2=O)cc(I)c1OCc1ccccc1
InChIInChI=1S/C27H25BrIN3O3/c1-4-34-24-13-19(12-22(29)25(24)35-16-18-8-6-5-7-9-18)15-30-32-26(17(2)3)31-23-11-10-20(28)14-21(23)27(32)33/h5-15,17H,4,16H2,1-3H3
InChIKeyUKZPQIWLVZDRFN-UHFFFAOYSA-N
XLogP6.75
TPSA65.71 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500646.32
LogP ≤ 56.75
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'}

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Related Compounds

6-bromo-3-[[3-ethoxy-4-[(4-fluorophenyl)methoxy]-5-iodophenyl]methylideneamino]-2-propan-2-ylquinazolin-4-one
CID 126301634
6-bromo-3-[(3-ethoxy-5-iodo-4-phenylmethoxyphenyl)methylideneamino]-2-propylquinazolin-4-one
CID 126320223
6-bromo-3-[[4-[(4-chlorophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylideneamino]-2-propan-2-ylquinazolin-4-one
CID 126310819
6-bromo-3-[[3-chloro-5-ethoxy-4-[(3-methylphenyl)methoxy]phenyl]methylideneamino]-2-propan-2-ylquinazolin-4-one
CID 126312356
6-bromo-2-[(2S)-butan-2-yl]-3-[[3-ethoxy-4-[(2-fluorophenyl)methoxy]-5-iodophenyl]methylideneamino]quinazolin-4-one
CID 126322439
6-bromo-2-[(2R)-butan-2-yl]-3-[[4-[(2R)-butan-2-yl]oxy-3-ethoxy-5-iodophenyl]methylideneamino]quinazolin-4-one
CID 126324071
6-bromo-2-[(2R)-butan-2-yl]-3-[(3-ethoxy-5-nitro-4-phenylmethoxyphenyl)methylideneamino]quinazolin-4-one
CID 126333319
6-bromo-3-[[4-[(2,4-dibromophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylideneamino]-2-propan-2-ylquinazolin-4-one
CID 126311546
6-bromo-3-[[3-chloro-5-ethoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]-2-propan-2-ylquinazolin-4-one
CID 126313814
6-bromo-3-[[4-[(4-chlorophenyl)methoxy]-3-ethoxy-5-nitrophenyl]methylideneamino]-2-propan-2-ylquinazolin-4-one
CID 126295379
6-bromo-2-tert-butyl-3-[[4-[(4-chlorophenyl)methoxy]-3-ethoxy-5-iodophenyl]methylideneamino]quinazolin-4-one
CID 126311950
6-bromo-3-[[3-ethoxy-4-[(3-fluorophenyl)methoxy]-5-nitrophenyl]methylideneamino]-2-propan-2-ylquinazolin-4-one
CID 126308631

Frequently Asked Questions

What is the IUPAC name of 6-bromo-3-[(3-ethoxy-5-iodo-4-phenylmethoxyphenyl)methylideneamino]-2-propan-2-ylquinazolin-4-one?
The IUPAC name of 6-bromo-3-[(3-ethoxy-5-iodo-4-phenylmethoxyphenyl)methylideneamino]-2-propan-2-ylquinazolin-4-one (CID 126302776) is 6-bromo-3-[(3-ethoxy-5-iodo-4-phenylmethoxyphenyl)methylideneamino]-2-propan-2-ylquinazolin-4-one.
What is the SMILES notation for 6-bromo-3-[(3-ethoxy-5-iodo-4-phenylmethoxyphenyl)methylideneamino]-2-propan-2-ylquinazolin-4-one?
The canonical SMILES for 6-bromo-3-[(3-ethoxy-5-iodo-4-phenylmethoxyphenyl)methylideneamino]-2-propan-2-ylquinazolin-4-one is CCOc1cc(C=Nn2c(C(C)C)nc3ccc(Br)cc3c2=O)cc(I)c1OCc1ccccc1.
What is the InChIKey of 6-bromo-3-[(3-ethoxy-5-iodo-4-phenylmethoxyphenyl)methylideneamino]-2-propan-2-ylquinazolin-4-one?
The InChIKey is UKZPQIWLVZDRFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25BrIN3O3/c1-4-34-24-13-19(12-22(29)25(24)35-16-18-8-6-5-7-9-18)15-30-32-26(17(2)3)31-23-11-10-20(28)14-21(23)27(32)33/h5-15,17H,4,16H2,1-3H3.
What are the key properties of 6-bromo-3-[(3-ethoxy-5-iodo-4-phenylmethoxyphenyl)methylideneamino]-2-propan-2-ylquinazolin-4-one?
6-bromo-3-[(3-ethoxy-5-iodo-4-phenylmethoxyphenyl)methylideneamino]-2-propan-2-ylquinazolin-4-one has a molecular weight of 646.32 g/mol, XLogP of 6.75, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-3-[(3-ethoxy-5-iodo-4-phenylmethoxyphenyl)methylideneamino]-2-propan-2-ylquinazolin-4-one is sourced from PubChem (CID 126302776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).