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

C20H14F3N5O2 — CID 168571708

IUPAC6-oxo-4-phenyl-2-[2-[[4-(2,2,2-trifluoroethoxy)phenyl]methylidene]hydrazinyl]-1H-pyrimidine-5-carbonitrile
SMILESN#Cc1c(-c2ccccc2)nc(NN=Cc2ccc(OCC(F)(F)F)cc2)[nH]c1=O
InChIInChI=1S/C20H14F3N5O2/c21-20(22,23)12-30-15-8-6-13(7-9-15)11-25-28-19-26-17(14-4-2-1-3-5-14)16(10-24)18(29)27-19/h1-9,11H,12H2,(H2,26,27,28,29)
InChIKeyIWJHRFHFTWCWKG-UHFFFAOYSA-N
MW413.36 g/mol
LogP3.70
Rot. Bonds6

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

6-oxo-4-phenyl-2-[2-[[4-(2,2,2-trifluoroethoxy)phenyl]methylidene]hydrazinyl]-1H-pyrimidine-5-carbonitrile (PubChem CID 168571708) has the molecular formula C20H14F3N5O2 and a molecular weight of 413.36 g/mol. Its IUPAC name is 6-oxo-4-phenyl-2-[2-[[4-(2,2,2-trifluoroethoxy)phenyl]methylidene]hydrazinyl]-1H-pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name6-oxo-4-phenyl-2-[2-[[4-(2,2,2-trifluoroethoxy)phenyl]methylidene]hydrazinyl]-1H-pyrimidine-5-carbonitrile
PubChem CID168571708
Molecular FormulaC20H14F3N5O2
Molecular Weight413.36 g/mol
Exact Mass413.11
IUPAC Name6-oxo-4-phenyl-2-[2-[[4-(2,2,2-trifluoroethoxy)phenyl]methylidene]hydrazinyl]-1H-pyrimidine-5-carbonitrile
SMILESN#Cc1c(-c2ccccc2)nc(NN=Cc2ccc(OCC(F)(F)F)cc2)[nH]c1=O
InChIInChI=1S/C20H14F3N5O2/c21-20(22,23)12-30-15-8-6-13(7-9-15)11-25-28-19-26-17(14-4-2-1-3-5-14)16(10-24)18(29)27-19/h1-9,11H,12H2,(H2,26,27,28,29)
InChIKeyIWJHRFHFTWCWKG-UHFFFAOYSA-N
XLogP3.70
TPSA103.16 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.36
LogP ≤ 53.70
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-[(4-pentoxyphenyl)methylidene]hydrazinyl]-4-phenyl-1H-pyrimidin-6-one
CID 135502495
2-[(2E)-2-(4-methoxybenzylidene)hydrazinyl]-4-(4-methylphenyl)-6-oxo-1,6-dihydropyrimidine-5-carbonitrile
CID 135643214
2-[(2E)-2-[(4-bromophenyl)methylidene]hydrazinyl]-4-(4-methoxyphenyl)-6-oxo-1H-pyrimidine-5-carbonitrile
CID 162655011
2-[(2E)-2-[(4-hydroxyphenyl)methylidene]hydrazinyl]-4-(4-methoxyphenyl)-6-oxo-1H-pyrimidine-5-carbonitrile
CID 162656322
2-[(2E)-2-[(3-fluorophenyl)methylidene]hydrazinyl]-4-(4-methoxyphenyl)-6-oxo-1H-pyrimidine-5-carbonitrile
CID 162668460
2-[(2E)-2-[(2-methoxyphenyl)methylidene]hydrazinyl]-4-phenyl-1H-pyrimidin-6-one
CID 136732836
2-amino-3-({(E)-[4-(benzyloxy)phenyl]methylidene}amino)-6-(trifluoromethyl)-4(3H)-pyrimidinone
CID 9661519
2-[(2E)-2-[[4-(difluoromethoxy)phenyl]methylidene]hydrazinyl]-4-methyl-1H-pyrimidin-6-one
CID 135760745
2-phenyl-5-[[4-(trifluoromethyl)phenoxy]methyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
CID 58448425
2-[(2E)-2-(furan-2-ylmethylidene)hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile
CID 135445599
2-Amino-3-[(4-phenylmethoxyphenyl)methylideneamino]-6-(trifluoromethyl)pyrimidin-4-one
CID 3254742
2-amino-3-[(Z)-(4-phenylmethoxyphenyl)methylideneamino]-6-(trifluoromethyl)pyrimidin-4-one
CID 5773931

Frequently Asked Questions

What is the IUPAC name of 6-oxo-4-phenyl-2-[2-[[4-(2,2,2-trifluoroethoxy)phenyl]methylidene]hydrazinyl]-1H-pyrimidine-5-carbonitrile?
The IUPAC name of 6-oxo-4-phenyl-2-[2-[[4-(2,2,2-trifluoroethoxy)phenyl]methylidene]hydrazinyl]-1H-pyrimidine-5-carbonitrile (CID 168571708) is 6-oxo-4-phenyl-2-[2-[[4-(2,2,2-trifluoroethoxy)phenyl]methylidene]hydrazinyl]-1H-pyrimidine-5-carbonitrile.
What is the SMILES notation for 6-oxo-4-phenyl-2-[2-[[4-(2,2,2-trifluoroethoxy)phenyl]methylidene]hydrazinyl]-1H-pyrimidine-5-carbonitrile?
The canonical SMILES for 6-oxo-4-phenyl-2-[2-[[4-(2,2,2-trifluoroethoxy)phenyl]methylidene]hydrazinyl]-1H-pyrimidine-5-carbonitrile is N#Cc1c(-c2ccccc2)nc(NN=Cc2ccc(OCC(F)(F)F)cc2)[nH]c1=O.
What is the InChIKey of 6-oxo-4-phenyl-2-[2-[[4-(2,2,2-trifluoroethoxy)phenyl]methylidene]hydrazinyl]-1H-pyrimidine-5-carbonitrile?
The InChIKey is IWJHRFHFTWCWKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14F3N5O2/c21-20(22,23)12-30-15-8-6-13(7-9-15)11-25-28-19-26-17(14-4-2-1-3-5-14)16(10-24)18(29)27-19/h1-9,11H,12H2,(H2,26,27,28,29).
What are the key properties of 6-oxo-4-phenyl-2-[2-[[4-(2,2,2-trifluoroethoxy)phenyl]methylidene]hydrazinyl]-1H-pyrimidine-5-carbonitrile?
6-oxo-4-phenyl-2-[2-[[4-(2,2,2-trifluoroethoxy)phenyl]methylidene]hydrazinyl]-1H-pyrimidine-5-carbonitrile has a molecular weight of 413.36 g/mol, XLogP of 3.70, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-oxo-4-phenyl-2-[2-[[4-(2,2,2-trifluoroethoxy)phenyl]methylidene]hydrazinyl]-1H-pyrimidine-5-carbonitrile is sourced from PubChem (CID 168571708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).