2-[2-[(3-bromo-2-hydroxy-4-methyl-5-nitrophenyl)methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile

C19H13BrN6O4 — CID 168570876

IUPAC2-[2-[(3-bromo-2-hydroxy-4-methyl-5-nitrophenyl)methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile
SMILESCc1c([N+](=O)[O-])cc(C=NNc2nc(-c3ccccc3)c(C#N)c(=O)[nH]2)c(O)c1Br
InChIInChI=1S/C19H13BrN6O4/c1-10-14(26(29)30)7-12(17(27)15(10)20)9-22-25-19-23-16(11-5-3-2-4-6-11)13(8-21)18(28)24-19/h2-7,9,27H,1H3,(H2,23,24,25,28)
InChIKeyQCGHIYJEPNHHDB-UHFFFAOYSA-N
MW469.26 g/mol
LogP3.44
Rot. Bonds5

About 2-[2-[(3-bromo-2-hydroxy-4-methyl-5-nitrophenyl)methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile

2-[2-[(3-bromo-2-hydroxy-4-methyl-5-nitrophenyl)methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile (PubChem CID 168570876) has the molecular formula C19H13BrN6O4 and a molecular weight of 469.26 g/mol. Its IUPAC name is 2-[2-[(3-bromo-2-hydroxy-4-methyl-5-nitrophenyl)methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name2-[2-[(3-bromo-2-hydroxy-4-methyl-5-nitrophenyl)methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile
PubChem CID168570876
Molecular FormulaC19H13BrN6O4
Molecular Weight469.26 g/mol
Exact Mass468.02
IUPAC Name2-[2-[(3-bromo-2-hydroxy-4-methyl-5-nitrophenyl)methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile
SMILESCc1c([N+](=O)[O-])cc(C=NNc2nc(-c3ccccc3)c(C#N)c(=O)[nH]2)c(O)c1Br
InChIInChI=1S/C19H13BrN6O4/c1-10-14(26(29)30)7-12(17(27)15(10)20)9-22-25-19-23-16(11-5-3-2-4-6-11)13(8-21)18(28)24-19/h2-7,9,27H,1H3,(H2,23,24,25,28)
InChIKeyQCGHIYJEPNHHDB-UHFFFAOYSA-N
XLogP3.44
TPSA157.30 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.26
LogP ≤ 53.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'alert_name': 'cyano_pyridone_B(27)', 'substructure': 'N/A'}, {'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

2-[2-[(2-hydroxy-4-methyl-5-nitrophenyl)methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile
CID 168570872
2-[2-[(5-chloro-2-hydroxy-4-methyl-3-nitrophenyl)methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile
CID 168570874
2-[2-[(4-hydroxy-3-methoxy-5-nitrophenyl)methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile
CID 168571502
2-[2-[(5-bromo-2-hydroxy-4-methylphenyl)methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile
CID 168570870
2-[2-[[3-(chloromethyl)-2-hydroxy-5-nitrophenyl]methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile
CID 168571635
2-[2-[(6-fluoro-2-methyl-3-nitrophenyl)methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile
CID 168572101
2-[2-[(1-bromonaphthalen-2-yl)methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile
CID 168572225
2-[2-[(3-cyano-2-hydroxyphenyl)methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile
CID 168571849
2-[2-[(3-chloro-2-hydroxy-5-propan-2-ylphenyl)methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile
CID 168570845
2-[2-[(3-tert-butyl-2-hydroxyphenyl)methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile
CID 168570755
2-[2-[(2-hydroxy-3-methoxy-5-prop-2-enylphenyl)methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile
CID 168572190
2-[2-[[3-bromo-5-nitro-4-(trifluoromethoxy)phenyl]methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile
CID 168571653

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(3-bromo-2-hydroxy-4-methyl-5-nitrophenyl)methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile?
The IUPAC name of 2-[2-[(3-bromo-2-hydroxy-4-methyl-5-nitrophenyl)methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile (CID 168570876) is 2-[2-[(3-bromo-2-hydroxy-4-methyl-5-nitrophenyl)methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile.
What is the SMILES notation for 2-[2-[(3-bromo-2-hydroxy-4-methyl-5-nitrophenyl)methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile?
The canonical SMILES for 2-[2-[(3-bromo-2-hydroxy-4-methyl-5-nitrophenyl)methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile is Cc1c([N+](=O)[O-])cc(C=NNc2nc(-c3ccccc3)c(C#N)c(=O)[nH]2)c(O)c1Br.
What is the InChIKey of 2-[2-[(3-bromo-2-hydroxy-4-methyl-5-nitrophenyl)methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile?
The InChIKey is QCGHIYJEPNHHDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13BrN6O4/c1-10-14(26(29)30)7-12(17(27)15(10)20)9-22-25-19-23-16(11-5-3-2-4-6-11)13(8-21)18(28)24-19/h2-7,9,27H,1H3,(H2,23,24,25,28).
What are the key properties of 2-[2-[(3-bromo-2-hydroxy-4-methyl-5-nitrophenyl)methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile?
2-[2-[(3-bromo-2-hydroxy-4-methyl-5-nitrophenyl)methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile has a molecular weight of 469.26 g/mol, XLogP of 3.44, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(3-bromo-2-hydroxy-4-methyl-5-nitrophenyl)methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile is sourced from PubChem (CID 168570876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).