2-[(E)-([1]benzofuro[3,2-d]pyrimidin-4-ylhydrazinylidene)methyl]-4,6-dibromophenol

C17H10Br2N4O2 — CID 135684918

IUPAC2-[(E)-([1]benzofuro[3,2-d]pyrimidin-4-ylhydrazinylidene)methyl]-4,6-dibromophenol
SMILESOc1c(Br)cc(Br)cc1/C=N/Nc1ncnc2c1oc1ccccc12
InChIInChI=1S/C17H10Br2N4O2/c18-10-5-9(15(24)12(19)6-10)7-22-23-17-16-14(20-8-21-17)11-3-1-2-4-13(11)25-16/h1-8,24H,(H,20,21,23)/b22-7+
InChIKeyBLHIDWGGYSDCDT-QPJQQBGISA-N
MW462.10 g/mol
LogP5.05
Rot. Bonds3

About 2-[(E)-([1]benzofuro[3,2-d]pyrimidin-4-ylhydrazinylidene)methyl]-4,6-dibromophenol

2-[(E)-([1]benzofuro[3,2-d]pyrimidin-4-ylhydrazinylidene)methyl]-4,6-dibromophenol (PubChem CID 135684918) has the molecular formula C17H10Br2N4O2 and a molecular weight of 462.10 g/mol. Its IUPAC name is 2-[(E)-([1]benzofuro[3,2-d]pyrimidin-4-ylhydrazinylidene)methyl]-4,6-dibromophenol.

Molecular Properties

Compound Name2-[(E)-([1]benzofuro[3,2-d]pyrimidin-4-ylhydrazinylidene)methyl]-4,6-dibromophenol
PubChem CID135684918
Molecular FormulaC17H10Br2N4O2
Molecular Weight462.10 g/mol
Exact Mass459.92
IUPAC Name2-[(E)-([1]benzofuro[3,2-d]pyrimidin-4-ylhydrazinylidene)methyl]-4,6-dibromophenol
SMILESOc1c(Br)cc(Br)cc1/C=N/Nc1ncnc2c1oc1ccccc12
InChIInChI=1S/C17H10Br2N4O2/c18-10-5-9(15(24)12(19)6-10)7-22-23-17-16-14(20-8-21-17)11-3-1-2-4-13(11)25-16/h1-8,24H,(H,20,21,23)/b22-7+
InChIKeyBLHIDWGGYSDCDT-QPJQQBGISA-N
XLogP5.05
TPSA83.54 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.10
LogP ≤ 55.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[(Z)-(2-fluorophenyl)methylideneamino]-[1]benzofuro[3,2-d]pyrimidin-4-amine
CID 9300130
N-[(Z)-(5-bromothiophen-2-yl)methylideneamino]-[1]benzofuro[3,2-d]pyrimidin-4-amine
CID 9300302
N-[(Z)-thiophen-2-ylmethylideneamino]-[1]benzofuro[3,2-d]pyrimidin-4-amine
CID 9299932
4-[(E)-([1]benzofuro[3,2-d]pyrimidin-4-ylhydrazinylidene)methyl]-2-ethoxyphenol
CID 135800451
2,4-dibromo-6-[(Z)-[(1-phenylpyrazolo[3,4-d]pyrimidin-4-yl)hydrazinylidene]methyl]phenol
CID 135873537
2,4-dibromo-6-[[(6-ethylthieno[2,3-d]pyrimidin-4-yl)hydrazinylidene]methyl]phenol
CID 3601514
N-[(Z)-[2-(difluoromethoxy)-3-ethoxyphenyl]methylideneamino]-[1]benzofuro[3,2-d]pyrimidin-4-amine
CID 9300369
N-[(Z)-[5-[(1S,2S)-2-methylcyclopropyl]furan-2-yl]methylideneamino]-[1]benzofuro[3,2-d]pyrimidin-4-amine
CID 9397520
N-[(Z)-(4-methyl-3-nitrophenyl)methylideneamino]-[1]benzofuro[3,2-d]pyrimidin-4-amine
CID 9300235
N-(cyclooctylideneamino)-[1]benzofuro[3,2-d]pyrimidin-4-amine
CID 9023405
4-([1]benzofuro[3,2-d]pyrimidin-4-ylamino)phenol;hydrochloride
CID 24761188
2-([1]benzofuro[3,2-d]pyrimidin-4-ylamino)phenol
CID 664112

Frequently Asked Questions

What is the IUPAC name of 2-[(E)-([1]benzofuro[3,2-d]pyrimidin-4-ylhydrazinylidene)methyl]-4,6-dibromophenol?
The IUPAC name of 2-[(E)-([1]benzofuro[3,2-d]pyrimidin-4-ylhydrazinylidene)methyl]-4,6-dibromophenol (CID 135684918) is 2-[(E)-([1]benzofuro[3,2-d]pyrimidin-4-ylhydrazinylidene)methyl]-4,6-dibromophenol.
What is the SMILES notation for 2-[(E)-([1]benzofuro[3,2-d]pyrimidin-4-ylhydrazinylidene)methyl]-4,6-dibromophenol?
The canonical SMILES for 2-[(E)-([1]benzofuro[3,2-d]pyrimidin-4-ylhydrazinylidene)methyl]-4,6-dibromophenol is Oc1c(Br)cc(Br)cc1/C=N/Nc1ncnc2c1oc1ccccc12.
What is the InChIKey of 2-[(E)-([1]benzofuro[3,2-d]pyrimidin-4-ylhydrazinylidene)methyl]-4,6-dibromophenol?
The InChIKey is BLHIDWGGYSDCDT-QPJQQBGISA-N. The full InChI is InChI=1S/C17H10Br2N4O2/c18-10-5-9(15(24)12(19)6-10)7-22-23-17-16-14(20-8-21-17)11-3-1-2-4-13(11)25-16/h1-8,24H,(H,20,21,23)/b22-7+.
What are the key properties of 2-[(E)-([1]benzofuro[3,2-d]pyrimidin-4-ylhydrazinylidene)methyl]-4,6-dibromophenol?
2-[(E)-([1]benzofuro[3,2-d]pyrimidin-4-ylhydrazinylidene)methyl]-4,6-dibromophenol has a molecular weight of 462.10 g/mol, XLogP of 5.05, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-([1]benzofuro[3,2-d]pyrimidin-4-ylhydrazinylidene)methyl]-4,6-dibromophenol is sourced from PubChem (CID 135684918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).