2-[(5-bromo-2-hydroxy-1H-indol-3-yl)diazenyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile

C19H11BrN6O2 — CID 165415929

IUPAC2-[(5-bromo-2-hydroxy-1H-indol-3-yl)diazenyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile
SMILESN#Cc1c(-c2ccccc2)nc(/N=N/c2c(O)[nH]c3ccc(Br)cc23)[nH]c1=O
InChIInChI=1S/C19H11BrN6O2/c20-11-6-7-14-12(8-11)16(18(28)22-14)25-26-19-23-15(10-4-2-1-3-5-10)13(9-21)17(27)24-19/h1-8,22,28H,(H,23,24,27)/b26-25+
InChIKeyHVUDKEAFQUUWPY-OCEACIFDSA-N
MW435.24 g/mol
LogP4.67
Rot. Bonds3

About 2-[(5-bromo-2-hydroxy-1H-indol-3-yl)diazenyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile

2-[(5-bromo-2-hydroxy-1H-indol-3-yl)diazenyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile (PubChem CID 165415929) has the molecular formula C19H11BrN6O2 and a molecular weight of 435.24 g/mol. Its IUPAC name is 2-[(5-bromo-2-hydroxy-1H-indol-3-yl)diazenyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name2-[(5-bromo-2-hydroxy-1H-indol-3-yl)diazenyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile
PubChem CID165415929
Molecular FormulaC19H11BrN6O2
Molecular Weight435.24 g/mol
Exact Mass434.01
IUPAC Name2-[(5-bromo-2-hydroxy-1H-indol-3-yl)diazenyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile
SMILESN#Cc1c(-c2ccccc2)nc(/N=N/c2c(O)[nH]c3ccc(Br)cc23)[nH]c1=O
InChIInChI=1S/C19H11BrN6O2/c20-11-6-7-14-12(8-11)16(18(28)22-14)25-26-19-23-15(10-4-2-1-3-5-10)13(9-21)17(27)24-19/h1-8,22,28H,(H,23,24,27)/b26-25+
InChIKeyHVUDKEAFQUUWPY-OCEACIFDSA-N
XLogP4.67
TPSA130.28 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.24
LogP ≤ 54.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'cyano_pyridone_B(27)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(5-bromo-2-hydroxy-1H-indol-3-yl)diazenyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile?
The IUPAC name of 2-[(5-bromo-2-hydroxy-1H-indol-3-yl)diazenyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile (CID 165415929) is 2-[(5-bromo-2-hydroxy-1H-indol-3-yl)diazenyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile.
What is the SMILES notation for 2-[(5-bromo-2-hydroxy-1H-indol-3-yl)diazenyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile?
The canonical SMILES for 2-[(5-bromo-2-hydroxy-1H-indol-3-yl)diazenyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile is N#Cc1c(-c2ccccc2)nc(/N=N/c2c(O)[nH]c3ccc(Br)cc23)[nH]c1=O.
What is the InChIKey of 2-[(5-bromo-2-hydroxy-1H-indol-3-yl)diazenyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile?
The InChIKey is HVUDKEAFQUUWPY-OCEACIFDSA-N. The full InChI is InChI=1S/C19H11BrN6O2/c20-11-6-7-14-12(8-11)16(18(28)22-14)25-26-19-23-15(10-4-2-1-3-5-10)13(9-21)17(27)24-19/h1-8,22,28H,(H,23,24,27)/b26-25+.
What are the key properties of 2-[(5-bromo-2-hydroxy-1H-indol-3-yl)diazenyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile?
2-[(5-bromo-2-hydroxy-1H-indol-3-yl)diazenyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile has a molecular weight of 435.24 g/mol, XLogP of 4.67, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-bromo-2-hydroxy-1H-indol-3-yl)diazenyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile is sourced from PubChem (CID 165415929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).