2-[(2E)-2-[[2,4-bis(difluoromethoxy)phenyl]methylidene]hydrazinyl]-4-methyl-1H-pyrimidin-6-one

C14H12F4N4O3 — CID 135676011

IUPAC2-[(2E)-2-[[2,4-bis(difluoromethoxy)phenyl]methylidene]hydrazinyl]-4-methyl-1H-pyrimidin-6-one
SMILESCc1cc(=O)[nH]c(N/N=C/c2ccc(OC(F)F)cc2OC(F)F)n1
InChIInChI=1S/C14H12F4N4O3/c1-7-4-11(23)21-14(20-7)22-19-6-8-2-3-9(24-12(15)16)5-10(8)25-13(17)18/h2-6,12-13H,1H3,(H2,20,21,22,23)/b19-6+
InChIKeyGBXVUMWDWWUSOZ-KPSZGOFPSA-N
MW360.27 g/mol
LogP2.73
Rot. Bonds7

About 2-[(2E)-2-[[2,4-bis(difluoromethoxy)phenyl]methylidene]hydrazinyl]-4-methyl-1H-pyrimidin-6-one

2-[(2E)-2-[[2,4-bis(difluoromethoxy)phenyl]methylidene]hydrazinyl]-4-methyl-1H-pyrimidin-6-one (PubChem CID 135676011) has the molecular formula C14H12F4N4O3 and a molecular weight of 360.27 g/mol. Its IUPAC name is 2-[(2E)-2-[[2,4-bis(difluoromethoxy)phenyl]methylidene]hydrazinyl]-4-methyl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-[(2E)-2-[[2,4-bis(difluoromethoxy)phenyl]methylidene]hydrazinyl]-4-methyl-1H-pyrimidin-6-one
PubChem CID135676011
Molecular FormulaC14H12F4N4O3
Molecular Weight360.27 g/mol
Exact Mass360.08
IUPAC Name2-[(2E)-2-[[2,4-bis(difluoromethoxy)phenyl]methylidene]hydrazinyl]-4-methyl-1H-pyrimidin-6-one
SMILESCc1cc(=O)[nH]c(N/N=C/c2ccc(OC(F)F)cc2OC(F)F)n1
InChIInChI=1S/C14H12F4N4O3/c1-7-4-11(23)21-14(20-7)22-19-6-8-2-3-9(24-12(15)16)5-10(8)25-13(17)18/h2-6,12-13H,1H3,(H2,20,21,22,23)/b19-6+
InChIKeyGBXVUMWDWWUSOZ-KPSZGOFPSA-N
XLogP2.73
TPSA88.60 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.27
LogP ≤ 52.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(2E)-2-[[2,4-bis(difluoromethoxy)phenyl]methylidene]hydrazinyl]-4-methyl-1H-pyrimidin-6-one?
The IUPAC name of 2-[(2E)-2-[[2,4-bis(difluoromethoxy)phenyl]methylidene]hydrazinyl]-4-methyl-1H-pyrimidin-6-one (CID 135676011) is 2-[(2E)-2-[[2,4-bis(difluoromethoxy)phenyl]methylidene]hydrazinyl]-4-methyl-1H-pyrimidin-6-one.
What is the SMILES notation for 2-[(2E)-2-[[2,4-bis(difluoromethoxy)phenyl]methylidene]hydrazinyl]-4-methyl-1H-pyrimidin-6-one?
The canonical SMILES for 2-[(2E)-2-[[2,4-bis(difluoromethoxy)phenyl]methylidene]hydrazinyl]-4-methyl-1H-pyrimidin-6-one is Cc1cc(=O)[nH]c(N/N=C/c2ccc(OC(F)F)cc2OC(F)F)n1.
What is the InChIKey of 2-[(2E)-2-[[2,4-bis(difluoromethoxy)phenyl]methylidene]hydrazinyl]-4-methyl-1H-pyrimidin-6-one?
The InChIKey is GBXVUMWDWWUSOZ-KPSZGOFPSA-N. The full InChI is InChI=1S/C14H12F4N4O3/c1-7-4-11(23)21-14(20-7)22-19-6-8-2-3-9(24-12(15)16)5-10(8)25-13(17)18/h2-6,12-13H,1H3,(H2,20,21,22,23)/b19-6+.
What are the key properties of 2-[(2E)-2-[[2,4-bis(difluoromethoxy)phenyl]methylidene]hydrazinyl]-4-methyl-1H-pyrimidin-6-one?
2-[(2E)-2-[[2,4-bis(difluoromethoxy)phenyl]methylidene]hydrazinyl]-4-methyl-1H-pyrimidin-6-one has a molecular weight of 360.27 g/mol, XLogP of 2.73, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2E)-2-[[2,4-bis(difluoromethoxy)phenyl]methylidene]hydrazinyl]-4-methyl-1H-pyrimidin-6-one is sourced from PubChem (CID 135676011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).