2-[(2E)-2-[(4-bromophenyl)methylidene]hydrazinyl]-4-(4-methoxyphenyl)-6-oxo-1H-pyrimidine-5-carbonitrile

C19H14BrN5O2 — CID 162655011

IUPAC2-[(2E)-2-[(4-bromophenyl)methylidene]hydrazinyl]-4-(4-methoxyphenyl)-6-oxo-1H-pyrimidine-5-carbonitrile
SMILESCOc1ccc(-c2nc(N/N=C/c3ccc(Br)cc3)[nH]c(=O)c2C#N)cc1
InChIInChI=1S/C19H14BrN5O2/c1-27-15-8-4-13(5-9-15)17-16(10-21)18(26)24-19(23-17)25-22-11-12-2-6-14(20)7-3-12/h2-9,11H,1H3,(H2,23,24,25,26)/b22-11+
InChIKeyVPDXKXJLRNTBHI-SSDVNMTOSA-N
MW424.26 g/mol
LogP3.53
Rot. Bonds5

About 2-[(2E)-2-[(4-bromophenyl)methylidene]hydrazinyl]-4-(4-methoxyphenyl)-6-oxo-1H-pyrimidine-5-carbonitrile

2-[(2E)-2-[(4-bromophenyl)methylidene]hydrazinyl]-4-(4-methoxyphenyl)-6-oxo-1H-pyrimidine-5-carbonitrile (PubChem CID 162655011) has the molecular formula C19H14BrN5O2 and a molecular weight of 424.26 g/mol. Its IUPAC name is 2-[(2E)-2-[(4-bromophenyl)methylidene]hydrazinyl]-4-(4-methoxyphenyl)-6-oxo-1H-pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name2-[(2E)-2-[(4-bromophenyl)methylidene]hydrazinyl]-4-(4-methoxyphenyl)-6-oxo-1H-pyrimidine-5-carbonitrile
PubChem CID162655011
Molecular FormulaC19H14BrN5O2
Molecular Weight424.26 g/mol
Exact Mass423.03
IUPAC Name2-[(2E)-2-[(4-bromophenyl)methylidene]hydrazinyl]-4-(4-methoxyphenyl)-6-oxo-1H-pyrimidine-5-carbonitrile
SMILESCOc1ccc(-c2nc(N/N=C/c3ccc(Br)cc3)[nH]c(=O)c2C#N)cc1
InChIInChI=1S/C19H14BrN5O2/c1-27-15-8-4-13(5-9-15)17-16(10-21)18(26)24-19(23-17)25-22-11-12-2-6-14(20)7-3-12/h2-9,11H,1H3,(H2,23,24,25,26)/b22-11+
InChIKeyVPDXKXJLRNTBHI-SSDVNMTOSA-N
XLogP3.53
TPSA103.16 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.26
LogP ≤ 53.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyano_pyridone_B(27)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 2-[(2E)-2-[(4-bromophenyl)methylidene]hydrazinyl]-4-(4-methoxyphenyl)-6-oxo-1H-pyrimidine-5-carbonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[(2E)-2-[(4-bromophenyl)methylidene]hydrazinyl]-4-(4-methoxyphenyl)-6-oxo-1H-pyrimidine-5-carbonitrile?
The IUPAC name of 2-[(2E)-2-[(4-bromophenyl)methylidene]hydrazinyl]-4-(4-methoxyphenyl)-6-oxo-1H-pyrimidine-5-carbonitrile (CID 162655011) is 2-[(2E)-2-[(4-bromophenyl)methylidene]hydrazinyl]-4-(4-methoxyphenyl)-6-oxo-1H-pyrimidine-5-carbonitrile.
What is the SMILES notation for 2-[(2E)-2-[(4-bromophenyl)methylidene]hydrazinyl]-4-(4-methoxyphenyl)-6-oxo-1H-pyrimidine-5-carbonitrile?
The canonical SMILES for 2-[(2E)-2-[(4-bromophenyl)methylidene]hydrazinyl]-4-(4-methoxyphenyl)-6-oxo-1H-pyrimidine-5-carbonitrile is COc1ccc(-c2nc(N/N=C/c3ccc(Br)cc3)[nH]c(=O)c2C#N)cc1.
What is the InChIKey of 2-[(2E)-2-[(4-bromophenyl)methylidene]hydrazinyl]-4-(4-methoxyphenyl)-6-oxo-1H-pyrimidine-5-carbonitrile?
The InChIKey is VPDXKXJLRNTBHI-SSDVNMTOSA-N. The full InChI is InChI=1S/C19H14BrN5O2/c1-27-15-8-4-13(5-9-15)17-16(10-21)18(26)24-19(23-17)25-22-11-12-2-6-14(20)7-3-12/h2-9,11H,1H3,(H2,23,24,25,26)/b22-11+.
What are the key properties of 2-[(2E)-2-[(4-bromophenyl)methylidene]hydrazinyl]-4-(4-methoxyphenyl)-6-oxo-1H-pyrimidine-5-carbonitrile?
2-[(2E)-2-[(4-bromophenyl)methylidene]hydrazinyl]-4-(4-methoxyphenyl)-6-oxo-1H-pyrimidine-5-carbonitrile has a molecular weight of 424.26 g/mol, XLogP of 3.53, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2E)-2-[(4-bromophenyl)methylidene]hydrazinyl]-4-(4-methoxyphenyl)-6-oxo-1H-pyrimidine-5-carbonitrile is sourced from PubChem (CID 162655011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).