4-methyl-2-[(2E)-2-[(2,3,4,5,6-pentafluorophenyl)methylidene]hydrazinyl]-1H-pyrimidin-6-one

C12H7F5N4O — CID 135723776

IUPAC4-methyl-2-[(2E)-2-[(2,3,4,5,6-pentafluorophenyl)methylidene]hydrazinyl]-1H-pyrimidin-6-one
SMILESCc1cc(=O)[nH]c(N/N=C/c2c(F)c(F)c(F)c(F)c2F)n1
InChIInChI=1S/C12H7F5N4O/c1-4-2-6(22)20-12(19-4)21-18-3-5-7(13)9(15)11(17)10(16)8(5)14/h2-3H,1H3,(H2,19,20,21,22)/b18-3+
InChIKeyVSGZVEUBAAEZPM-JFQJCAQQSA-N
MW318.21 g/mol
LogP2.22
Rot. Bonds3

About 4-methyl-2-[(2E)-2-[(2,3,4,5,6-pentafluorophenyl)methylidene]hydrazinyl]-1H-pyrimidin-6-one

4-methyl-2-[(2E)-2-[(2,3,4,5,6-pentafluorophenyl)methylidene]hydrazinyl]-1H-pyrimidin-6-one (PubChem CID 135723776) has the molecular formula C12H7F5N4O and a molecular weight of 318.21 g/mol. Its IUPAC name is 4-methyl-2-[(2E)-2-[(2,3,4,5,6-pentafluorophenyl)methylidene]hydrazinyl]-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-methyl-2-[(2E)-2-[(2,3,4,5,6-pentafluorophenyl)methylidene]hydrazinyl]-1H-pyrimidin-6-one
PubChem CID135723776
Molecular FormulaC12H7F5N4O
Molecular Weight318.21 g/mol
Exact Mass318.05
IUPAC Name4-methyl-2-[(2E)-2-[(2,3,4,5,6-pentafluorophenyl)methylidene]hydrazinyl]-1H-pyrimidin-6-one
SMILESCc1cc(=O)[nH]c(N/N=C/c2c(F)c(F)c(F)c(F)c2F)n1
InChIInChI=1S/C12H7F5N4O/c1-4-2-6(22)20-12(19-4)21-18-3-5-7(13)9(15)11(17)10(16)8(5)14/h2-3H,1H3,(H2,19,20,21,22)/b18-3+
InChIKeyVSGZVEUBAAEZPM-JFQJCAQQSA-N
XLogP2.22
TPSA70.14 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.21
LogP ≤ 52.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'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 4-methyl-2-[(2E)-2-[(2,3,4,5,6-pentafluorophenyl)methylidene]hydrazinyl]-1H-pyrimidin-6-one?
The IUPAC name of 4-methyl-2-[(2E)-2-[(2,3,4,5,6-pentafluorophenyl)methylidene]hydrazinyl]-1H-pyrimidin-6-one (CID 135723776) is 4-methyl-2-[(2E)-2-[(2,3,4,5,6-pentafluorophenyl)methylidene]hydrazinyl]-1H-pyrimidin-6-one.
What is the SMILES notation for 4-methyl-2-[(2E)-2-[(2,3,4,5,6-pentafluorophenyl)methylidene]hydrazinyl]-1H-pyrimidin-6-one?
The canonical SMILES for 4-methyl-2-[(2E)-2-[(2,3,4,5,6-pentafluorophenyl)methylidene]hydrazinyl]-1H-pyrimidin-6-one is Cc1cc(=O)[nH]c(N/N=C/c2c(F)c(F)c(F)c(F)c2F)n1.
What is the InChIKey of 4-methyl-2-[(2E)-2-[(2,3,4,5,6-pentafluorophenyl)methylidene]hydrazinyl]-1H-pyrimidin-6-one?
The InChIKey is VSGZVEUBAAEZPM-JFQJCAQQSA-N. The full InChI is InChI=1S/C12H7F5N4O/c1-4-2-6(22)20-12(19-4)21-18-3-5-7(13)9(15)11(17)10(16)8(5)14/h2-3H,1H3,(H2,19,20,21,22)/b18-3+.
What are the key properties of 4-methyl-2-[(2E)-2-[(2,3,4,5,6-pentafluorophenyl)methylidene]hydrazinyl]-1H-pyrimidin-6-one?
4-methyl-2-[(2E)-2-[(2,3,4,5,6-pentafluorophenyl)methylidene]hydrazinyl]-1H-pyrimidin-6-one has a molecular weight of 318.21 g/mol, XLogP of 2.22, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-2-[(2E)-2-[(2,3,4,5,6-pentafluorophenyl)methylidene]hydrazinyl]-1H-pyrimidin-6-one is sourced from PubChem (CID 135723776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).