2-[2-[[4-[(2,6-difluorophenoxy)methyl]phenyl]methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile

C25H17F2N5O2 — CID 168571129

IUPAC2-[2-[[4-[(2,6-difluorophenoxy)methyl]phenyl]methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile
SMILESN#Cc1c(-c2ccccc2)nc(NN=Cc2ccc(COc3c(F)cccc3F)cc2)[nH]c1=O
InChIInChI=1S/C25H17F2N5O2/c26-20-7-4-8-21(27)23(20)34-15-17-11-9-16(10-12-17)14-29-32-25-30-22(18-5-2-1-3-6-18)19(13-28)24(33)31-25/h1-12,14H,15H2,(H2,30,31,32,33)
InChIKeyUQTUWQZPFUXJMO-UHFFFAOYSA-N
MW457.44 g/mol
LogP4.61
Rot. Bonds7

About 2-[2-[[4-[(2,6-difluorophenoxy)methyl]phenyl]methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile

2-[2-[[4-[(2,6-difluorophenoxy)methyl]phenyl]methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile (PubChem CID 168571129) has the molecular formula C25H17F2N5O2 and a molecular weight of 457.44 g/mol. Its IUPAC name is 2-[2-[[4-[(2,6-difluorophenoxy)methyl]phenyl]methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name2-[2-[[4-[(2,6-difluorophenoxy)methyl]phenyl]methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile
PubChem CID168571129
Molecular FormulaC25H17F2N5O2
Molecular Weight457.44 g/mol
Exact Mass457.14
IUPAC Name2-[2-[[4-[(2,6-difluorophenoxy)methyl]phenyl]methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile
SMILESN#Cc1c(-c2ccccc2)nc(NN=Cc2ccc(COc3c(F)cccc3F)cc2)[nH]c1=O
InChIInChI=1S/C25H17F2N5O2/c26-20-7-4-8-21(27)23(20)34-15-17-11-9-16(10-12-17)14-29-32-25-30-22(18-5-2-1-3-6-18)19(13-28)24(33)31-25/h1-12,14H,15H2,(H2,30,31,32,33)
InChIKeyUQTUWQZPFUXJMO-UHFFFAOYSA-N
XLogP4.61
TPSA103.16 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.44
LogP ≤ 54.61
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'}

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Related Compounds

6-oxo-4-phenyl-2-[2-[(3-phenylmethoxyphenyl)methylidene]hydrazinyl]-1H-pyrimidine-5-carbonitrile
CID 168570803
2-[2-[(4-hydroxy-3-phenylmethoxyphenyl)methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile
CID 168571552
2-[2-[[4-(hexoxymethyl)phenyl]methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile
CID 168571268
6-oxo-2-[2-[(4-phenoxyphenyl)methylidene]hydrazinyl]-4-phenyl-1H-pyrimidine-5-carbonitrile
CID 168572714
2-[2-[(4-fluoro-3-propoxyphenyl)methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile
CID 168571343
2-[2-[[3-[(3,4-dichlorophenyl)methoxy]phenyl]methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile
CID 168573297
2-[2-[[4-(4-chlorophenoxy)phenyl]methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile
CID 168571518
2-[2-[[2-[(4-methylphenyl)methoxy]phenyl]methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile
CID 168573372
2-[2-[(3-ethoxy-2,4-difluorophenyl)methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile
CID 168571506
6-oxo-4-phenyl-2-[2-[[3-(2-phenylethoxy)phenyl]methylidene]hydrazinyl]-1H-pyrimidine-5-carbonitrile
CID 168573021
2-[2-[(4-fluoro-3,5-dimethylphenyl)methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile
CID 168573097
2-[2-[[2-(bromomethyl)-6-fluorophenyl]methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile
CID 168571762

Frequently Asked Questions

What is the IUPAC name of 2-[2-[[4-[(2,6-difluorophenoxy)methyl]phenyl]methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile?
The IUPAC name of 2-[2-[[4-[(2,6-difluorophenoxy)methyl]phenyl]methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile (CID 168571129) is 2-[2-[[4-[(2,6-difluorophenoxy)methyl]phenyl]methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile.
What is the SMILES notation for 2-[2-[[4-[(2,6-difluorophenoxy)methyl]phenyl]methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile?
The canonical SMILES for 2-[2-[[4-[(2,6-difluorophenoxy)methyl]phenyl]methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile is N#Cc1c(-c2ccccc2)nc(NN=Cc2ccc(COc3c(F)cccc3F)cc2)[nH]c1=O.
What is the InChIKey of 2-[2-[[4-[(2,6-difluorophenoxy)methyl]phenyl]methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile?
The InChIKey is UQTUWQZPFUXJMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H17F2N5O2/c26-20-7-4-8-21(27)23(20)34-15-17-11-9-16(10-12-17)14-29-32-25-30-22(18-5-2-1-3-6-18)19(13-28)24(33)31-25/h1-12,14H,15H2,(H2,30,31,32,33).
What are the key properties of 2-[2-[[4-[(2,6-difluorophenoxy)methyl]phenyl]methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile?
2-[2-[[4-[(2,6-difluorophenoxy)methyl]phenyl]methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile has a molecular weight of 457.44 g/mol, XLogP of 4.61, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[4-[(2,6-difluorophenoxy)methyl]phenyl]methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile is sourced from PubChem (CID 168571129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).