[4-[[(5-cyano-6-oxo-4-phenyl-1H-pyrimidin-2-yl)hydrazinylidene]methyl]-3-(trifluoromethyl)phenyl]boronic acid

C19H13BF3N5O3 — CID 168573454

IUPAC[4-[[(5-cyano-6-oxo-4-phenyl-1H-pyrimidin-2-yl)hydrazinylidene]methyl]-3-(trifluoromethyl)phenyl]boronic acid
SMILESN#Cc1c(-c2ccccc2)nc(NN=Cc2ccc(B(O)O)cc2C(F)(F)F)[nH]c1=O
InChIInChI=1S/C19H13BF3N5O3/c21-19(22,23)15-8-13(20(30)31)7-6-12(15)10-25-28-18-26-16(11-4-2-1-3-5-11)14(9-24)17(29)27-18/h1-8,10,30-31H,(H2,26,27,28,29)
InChIKeyURMVPJMKRKNVKT-UHFFFAOYSA-N
MW427.15 g/mol
LogP1.45
Rot. Bonds5

About [4-[[(5-cyano-6-oxo-4-phenyl-1H-pyrimidin-2-yl)hydrazinylidene]methyl]-3-(trifluoromethyl)phenyl]boronic acid

[4-[[(5-cyano-6-oxo-4-phenyl-1H-pyrimidin-2-yl)hydrazinylidene]methyl]-3-(trifluoromethyl)phenyl]boronic acid (PubChem CID 168573454) has the molecular formula C19H13BF3N5O3 and a molecular weight of 427.15 g/mol. Its IUPAC name is [4-[[(5-cyano-6-oxo-4-phenyl-1H-pyrimidin-2-yl)hydrazinylidene]methyl]-3-(trifluoromethyl)phenyl]boronic acid.

Molecular Properties

Compound Name[4-[[(5-cyano-6-oxo-4-phenyl-1H-pyrimidin-2-yl)hydrazinylidene]methyl]-3-(trifluoromethyl)phenyl]boronic acid
PubChem CID168573454
Molecular FormulaC19H13BF3N5O3
Molecular Weight427.15 g/mol
Exact Mass427.11
IUPAC Name[4-[[(5-cyano-6-oxo-4-phenyl-1H-pyrimidin-2-yl)hydrazinylidene]methyl]-3-(trifluoromethyl)phenyl]boronic acid
SMILESN#Cc1c(-c2ccccc2)nc(NN=Cc2ccc(B(O)O)cc2C(F)(F)F)[nH]c1=O
InChIInChI=1S/C19H13BF3N5O3/c21-19(22,23)15-8-13(20(30)31)7-6-12(15)10-25-28-18-26-16(11-4-2-1-3-5-11)14(9-24)17(29)27-18/h1-8,10,30-31H,(H2,26,27,28,29)
InChIKeyURMVPJMKRKNVKT-UHFFFAOYSA-N
XLogP1.45
TPSA134.39 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.15
LogP ≤ 51.45
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyano_pyridone_B(27)', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', '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-[[2-fluoro-4-(trifluoromethyl)phenyl]methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile
CID 168572825
6-oxo-4-phenyl-2-[2-[[2-[3-(trifluoromethyl)phenyl]phenyl]methylidene]hydrazinyl]-1H-pyrimidine-5-carbonitrile
CID 168570931
2-[2-[[4-methyl-3-(trifluoromethyl)phenyl]methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile
CID 168573487
6-oxo-4-phenyl-2-[2-[[4-(trifluoromethoxy)-3-(trifluoromethyl)phenyl]methylidene]hydrazinyl]-1H-pyrimidine-5-carbonitrile
CID 168571688
2-[2-[[3-bromo-2-fluoro-6-(trifluoromethyl)phenyl]methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile
CID 168571453
2-[2-[[4-fluoro-2-(trifluoromethoxy)phenyl]methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile
CID 168572724
6-oxo-4-phenyl-2-[2-[[4-[2-(trifluoromethyl)phenyl]phenyl]methylidene]hydrazinyl]-1H-pyrimidine-5-carbonitrile
CID 168570932
2-[2-[[3,5-difluoro-4-(trifluoromethyl)phenyl]methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile
CID 168572657
2-[2-[[2,6-difluoro-4-(trifluoromethyl)phenyl]methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile
CID 168573661
2-[2-[[3-chloro-2-fluoro-6-(trifluoromethyl)phenyl]methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile
CID 168571542
2-[2-[(3-tert-butyl-2-hydroxyphenyl)methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile
CID 168570755
3-[[(5-cyano-6-oxo-4-phenyl-1H-pyrimidin-2-yl)hydrazinylidene]methyl]benzoic acid
CID 168571969

Frequently Asked Questions

What is the IUPAC name of [4-[[(5-cyano-6-oxo-4-phenyl-1H-pyrimidin-2-yl)hydrazinylidene]methyl]-3-(trifluoromethyl)phenyl]boronic acid?
The IUPAC name of [4-[[(5-cyano-6-oxo-4-phenyl-1H-pyrimidin-2-yl)hydrazinylidene]methyl]-3-(trifluoromethyl)phenyl]boronic acid (CID 168573454) is [4-[[(5-cyano-6-oxo-4-phenyl-1H-pyrimidin-2-yl)hydrazinylidene]methyl]-3-(trifluoromethyl)phenyl]boronic acid.
What is the SMILES notation for [4-[[(5-cyano-6-oxo-4-phenyl-1H-pyrimidin-2-yl)hydrazinylidene]methyl]-3-(trifluoromethyl)phenyl]boronic acid?
The canonical SMILES for [4-[[(5-cyano-6-oxo-4-phenyl-1H-pyrimidin-2-yl)hydrazinylidene]methyl]-3-(trifluoromethyl)phenyl]boronic acid is N#Cc1c(-c2ccccc2)nc(NN=Cc2ccc(B(O)O)cc2C(F)(F)F)[nH]c1=O.
What is the InChIKey of [4-[[(5-cyano-6-oxo-4-phenyl-1H-pyrimidin-2-yl)hydrazinylidene]methyl]-3-(trifluoromethyl)phenyl]boronic acid?
The InChIKey is URMVPJMKRKNVKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13BF3N5O3/c21-19(22,23)15-8-13(20(30)31)7-6-12(15)10-25-28-18-26-16(11-4-2-1-3-5-11)14(9-24)17(29)27-18/h1-8,10,30-31H,(H2,26,27,28,29).
What are the key properties of [4-[[(5-cyano-6-oxo-4-phenyl-1H-pyrimidin-2-yl)hydrazinylidene]methyl]-3-(trifluoromethyl)phenyl]boronic acid?
[4-[[(5-cyano-6-oxo-4-phenyl-1H-pyrimidin-2-yl)hydrazinylidene]methyl]-3-(trifluoromethyl)phenyl]boronic acid has a molecular weight of 427.15 g/mol, XLogP of 1.45, 5 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[(5-cyano-6-oxo-4-phenyl-1H-pyrimidin-2-yl)hydrazinylidene]methyl]-3-(trifluoromethyl)phenyl]boronic acid is sourced from PubChem (CID 168573454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).