2-[2-[[4-(cyclohexylmethoxymethyl)-3-fluorophenyl]methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile

C26H26FN5O2 — CID 168571192

IUPAC2-[2-[[4-(cyclohexylmethoxymethyl)-3-fluorophenyl]methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile
SMILESN#Cc1c(-c2ccccc2)nc(NN=Cc2ccc(COCC3CCCCC3)c(F)c2)[nH]c1=O
InChIInChI=1S/C26H26FN5O2/c27-23-13-19(11-12-21(23)17-34-16-18-7-3-1-4-8-18)15-29-32-26-30-24(20-9-5-2-6-10-20)22(14-28)25(33)31-26/h2,5-6,9-13,15,18H,1,3-4,7-8,16-17H2,(H2,30,31,32,33)
InChIKeyQNVMLGMADYXEKY-UHFFFAOYSA-N
MW459.53 g/mol
LogP4.99
Rot. Bonds8

About 2-[2-[[4-(cyclohexylmethoxymethyl)-3-fluorophenyl]methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile

2-[2-[[4-(cyclohexylmethoxymethyl)-3-fluorophenyl]methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile (PubChem CID 168571192) has the molecular formula C26H26FN5O2 and a molecular weight of 459.53 g/mol. Its IUPAC name is 2-[2-[[4-(cyclohexylmethoxymethyl)-3-fluorophenyl]methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name2-[2-[[4-(cyclohexylmethoxymethyl)-3-fluorophenyl]methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile
PubChem CID168571192
Molecular FormulaC26H26FN5O2
Molecular Weight459.53 g/mol
Exact Mass459.21
IUPAC Name2-[2-[[4-(cyclohexylmethoxymethyl)-3-fluorophenyl]methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile
SMILESN#Cc1c(-c2ccccc2)nc(NN=Cc2ccc(COCC3CCCCC3)c(F)c2)[nH]c1=O
InChIInChI=1S/C26H26FN5O2/c27-23-13-19(11-12-21(23)17-34-16-18-7-3-1-4-8-18)15-29-32-26-30-24(20-9-5-2-6-10-20)22(14-28)25(33)31-26/h2,5-6,9-13,15,18H,1,3-4,7-8,16-17H2,(H2,30,31,32,33)
InChIKeyQNVMLGMADYXEKY-UHFFFAOYSA-N
XLogP4.99
TPSA103.16 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.53
LogP ≤ 54.99
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

2-[2-[[3-fluoro-4-(propoxymethyl)phenyl]methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile
CID 168571227
2-[2-[(4-cyclobutylphenyl)methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile
CID 168572385
2-[2-[(4-cyclopentyloxy-3-ethoxyphenyl)methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile
CID 168570822
2-[2-[(4-fluoro-3-propoxyphenyl)methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile
CID 168571343
2-[2-[[3,5-difluoro-4-(trifluoromethyl)phenyl]methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile
CID 168572657
2-[2-[[4-[(2,6-difluorophenoxy)methyl]phenyl]methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile
CID 168571129
6-oxo-4-phenyl-2-[2-[[4-(trifluoromethoxy)-3-(trifluoromethyl)phenyl]methylidene]hydrazinyl]-1H-pyrimidine-5-carbonitrile
CID 168571688
2-[2-[(4-fluoro-3,5-dimethylphenyl)methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile
CID 168573097
2-[2-[[3,4-bis(difluoromethoxy)phenyl]methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile
CID 168572214
2-[2-[[4-methoxy-3-(pyrrolidin-1-ylmethyl)phenyl]methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile
CID 168573733
6-oxo-2-[2-[(4-phenoxyphenyl)methylidene]hydrazinyl]-4-phenyl-1H-pyrimidine-5-carbonitrile
CID 168572714
2-[2-[(4-hydroxy-3-phenylmethoxyphenyl)methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile
CID 168571552

Frequently Asked Questions

What is the IUPAC name of 2-[2-[[4-(cyclohexylmethoxymethyl)-3-fluorophenyl]methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile?
The IUPAC name of 2-[2-[[4-(cyclohexylmethoxymethyl)-3-fluorophenyl]methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile (CID 168571192) is 2-[2-[[4-(cyclohexylmethoxymethyl)-3-fluorophenyl]methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile.
What is the SMILES notation for 2-[2-[[4-(cyclohexylmethoxymethyl)-3-fluorophenyl]methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile?
The canonical SMILES for 2-[2-[[4-(cyclohexylmethoxymethyl)-3-fluorophenyl]methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile is N#Cc1c(-c2ccccc2)nc(NN=Cc2ccc(COCC3CCCCC3)c(F)c2)[nH]c1=O.
What is the InChIKey of 2-[2-[[4-(cyclohexylmethoxymethyl)-3-fluorophenyl]methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile?
The InChIKey is QNVMLGMADYXEKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26FN5O2/c27-23-13-19(11-12-21(23)17-34-16-18-7-3-1-4-8-18)15-29-32-26-30-24(20-9-5-2-6-10-20)22(14-28)25(33)31-26/h2,5-6,9-13,15,18H,1,3-4,7-8,16-17H2,(H2,30,31,32,33).
What are the key properties of 2-[2-[[4-(cyclohexylmethoxymethyl)-3-fluorophenyl]methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile?
2-[2-[[4-(cyclohexylmethoxymethyl)-3-fluorophenyl]methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile has a molecular weight of 459.53 g/mol, XLogP of 4.99, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[4-(cyclohexylmethoxymethyl)-3-fluorophenyl]methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile is sourced from PubChem (CID 168571192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).