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

C20H15F2N5O2 — CID 168572420

IUPAC2-[2-[[2-(2,2-difluoroethoxy)phenyl]methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile
SMILESN#Cc1c(-c2ccccc2)nc(NN=Cc2ccccc2OCC(F)F)[nH]c1=O
InChIInChI=1S/C20H15F2N5O2/c21-17(22)12-29-16-9-5-4-8-14(16)11-24-27-20-25-18(13-6-2-1-3-7-13)15(10-23)19(28)26-20/h1-9,11,17H,12H2,(H2,25,26,27,28)
InChIKeyKRZPBLKHAKOKFY-UHFFFAOYSA-N
MW395.37 g/mol
LogP3.40
Rot. Bonds7

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

2-[2-[[2-(2,2-difluoroethoxy)phenyl]methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile (PubChem CID 168572420) has the molecular formula C20H15F2N5O2 and a molecular weight of 395.37 g/mol. Its IUPAC name is 2-[2-[[2-(2,2-difluoroethoxy)phenyl]methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name2-[2-[[2-(2,2-difluoroethoxy)phenyl]methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile
PubChem CID168572420
Molecular FormulaC20H15F2N5O2
Molecular Weight395.37 g/mol
Exact Mass395.12
IUPAC Name2-[2-[[2-(2,2-difluoroethoxy)phenyl]methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile
SMILESN#Cc1c(-c2ccccc2)nc(NN=Cc2ccccc2OCC(F)F)[nH]c1=O
InChIInChI=1S/C20H15F2N5O2/c21-17(22)12-29-16-9-5-4-8-14(16)11-24-27-20-25-18(13-6-2-1-3-7-13)15(10-23)19(28)26-20/h1-9,11,17H,12H2,(H2,25,26,27,28)
InChIKeyKRZPBLKHAKOKFY-UHFFFAOYSA-N
XLogP3.40
TPSA103.16 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.37
LogP ≤ 53.40
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-Ethoxybenzaldehyde (4-methyl-6-oxo-1,6-dihydropyrimidin-2-yl)hydrazone
CID 135509502
2-[(2E)-2-(4-methoxybenzylidene)hydrazinyl]-4-(4-methylphenyl)-6-oxo-1,6-dihydropyrimidine-5-carbonitrile
CID 135643214
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)-[2-(2-propynyloxy)phenyl]methylidene}amino)-6-(trifluoromethyl)-4(3H)-pyrimidinone
CID 9634648
2-amino-3-({(E)-[4-(benzyloxy)phenyl]methylidene}amino)-6-(trifluoromethyl)-4(3H)-pyrimidinone
CID 9661519
2-phenyl-5-[[2-(trifluoromethyl)phenoxy]methyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
CID 58447988
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-[(2-prop-2-ynoxyphenyl)methylideneamino]-6-(trifluoromethyl)pyrimidin-4-one
CID 3759666

Frequently Asked Questions

What is the IUPAC name of 2-[2-[[2-(2,2-difluoroethoxy)phenyl]methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile?
The IUPAC name of 2-[2-[[2-(2,2-difluoroethoxy)phenyl]methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile (CID 168572420) is 2-[2-[[2-(2,2-difluoroethoxy)phenyl]methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile.
What is the SMILES notation for 2-[2-[[2-(2,2-difluoroethoxy)phenyl]methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile?
The canonical SMILES for 2-[2-[[2-(2,2-difluoroethoxy)phenyl]methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile is N#Cc1c(-c2ccccc2)nc(NN=Cc2ccccc2OCC(F)F)[nH]c1=O.
What is the InChIKey of 2-[2-[[2-(2,2-difluoroethoxy)phenyl]methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile?
The InChIKey is KRZPBLKHAKOKFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15F2N5O2/c21-17(22)12-29-16-9-5-4-8-14(16)11-24-27-20-25-18(13-6-2-1-3-7-13)15(10-23)19(28)26-20/h1-9,11,17H,12H2,(H2,25,26,27,28).
What are the key properties of 2-[2-[[2-(2,2-difluoroethoxy)phenyl]methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile?
2-[2-[[2-(2,2-difluoroethoxy)phenyl]methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile has a molecular weight of 395.37 g/mol, XLogP of 3.40, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[2-(2,2-difluoroethoxy)phenyl]methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile is sourced from PubChem (CID 168572420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).