2-[2-[(2-chloro-6-hydroxy-4-methoxyphenyl)methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile

C19H14ClN5O3 — CID 168572731

IUPAC2-[2-[(2-chloro-6-hydroxy-4-methoxyphenyl)methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile
SMILESCOc1cc(O)c(C=NNc2nc(-c3ccccc3)c(C#N)c(=O)[nH]2)c(Cl)c1
InChIInChI=1S/C19H14ClN5O3/c1-28-12-7-15(20)14(16(26)8-12)10-22-25-19-23-17(11-5-3-2-4-6-11)13(9-21)18(27)24-19/h2-8,10,26H,1H3,(H2,23,24,25,27)
InChIKeyVNVBGYBHGLNAMU-UHFFFAOYSA-N
MW395.81 g/mol
LogP3.12
Rot. Bonds5

About 2-[2-[(2-chloro-6-hydroxy-4-methoxyphenyl)methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile

2-[2-[(2-chloro-6-hydroxy-4-methoxyphenyl)methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile (PubChem CID 168572731) has the molecular formula C19H14ClN5O3 and a molecular weight of 395.81 g/mol. Its IUPAC name is 2-[2-[(2-chloro-6-hydroxy-4-methoxyphenyl)methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name2-[2-[(2-chloro-6-hydroxy-4-methoxyphenyl)methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile
PubChem CID168572731
Molecular FormulaC19H14ClN5O3
Molecular Weight395.81 g/mol
Exact Mass395.08
IUPAC Name2-[2-[(2-chloro-6-hydroxy-4-methoxyphenyl)methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile
SMILESCOc1cc(O)c(C=NNc2nc(-c3ccccc3)c(C#N)c(=O)[nH]2)c(Cl)c1
InChIInChI=1S/C19H14ClN5O3/c1-28-12-7-15(20)14(16(26)8-12)10-22-25-19-23-17(11-5-3-2-4-6-11)13(9-21)18(27)24-19/h2-8,10,26H,1H3,(H2,23,24,25,27)
InChIKeyVNVBGYBHGLNAMU-UHFFFAOYSA-N
XLogP3.12
TPSA123.39 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.81
LogP ≤ 53.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-[2-[(3,6-dichloro-2-fluorophenyl)methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile
CID 168571550
2-[2-[[3-(4-methoxyphenyl)phenyl]methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile
CID 168570946
2-[(2E)-2-[(4-hydroxyphenyl)methylidene]hydrazinyl]-4-(4-methoxyphenyl)-6-oxo-1H-pyrimidine-5-carbonitrile
CID 162656322
2-[2-[(2-bromo-4-fluoro-6-methoxyphenyl)methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile
CID 168571612
2-[2-[[2-(2,5-dimethoxyphenyl)sulfanyl-6-methoxyphenyl]methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile
CID 168571641
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-chloro-2,4,6-trifluorophenyl)methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile
CID 168573669
2-[2-[(6-bromo-2-fluoro-3-methoxyphenyl)methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile
CID 168572094
2-[2-[(4-ethoxy-2,6-difluorophenyl)methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile
CID 168571743
[3-[[(5-cyano-6-oxo-4-phenyl-1H-pyrimidin-2-yl)hydrazinylidene]methyl]-4-methoxyphenyl] methyl carbonate
CID 168572775
2-[2-[(5-bromo-2-hydroxy-4-methylphenyl)methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile
CID 168570870
2-[2-[(5-chloro-2-hydroxy-4-methyl-3-nitrophenyl)methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile
CID 168570874

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(2-chloro-6-hydroxy-4-methoxyphenyl)methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile?
The IUPAC name of 2-[2-[(2-chloro-6-hydroxy-4-methoxyphenyl)methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile (CID 168572731) is 2-[2-[(2-chloro-6-hydroxy-4-methoxyphenyl)methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile.
What is the SMILES notation for 2-[2-[(2-chloro-6-hydroxy-4-methoxyphenyl)methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile?
The canonical SMILES for 2-[2-[(2-chloro-6-hydroxy-4-methoxyphenyl)methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile is COc1cc(O)c(C=NNc2nc(-c3ccccc3)c(C#N)c(=O)[nH]2)c(Cl)c1.
What is the InChIKey of 2-[2-[(2-chloro-6-hydroxy-4-methoxyphenyl)methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile?
The InChIKey is VNVBGYBHGLNAMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14ClN5O3/c1-28-12-7-15(20)14(16(26)8-12)10-22-25-19-23-17(11-5-3-2-4-6-11)13(9-21)18(27)24-19/h2-8,10,26H,1H3,(H2,23,24,25,27).
What are the key properties of 2-[2-[(2-chloro-6-hydroxy-4-methoxyphenyl)methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile?
2-[2-[(2-chloro-6-hydroxy-4-methoxyphenyl)methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile has a molecular weight of 395.81 g/mol, XLogP of 3.12, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(2-chloro-6-hydroxy-4-methoxyphenyl)methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile is sourced from PubChem (CID 168572731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).