2-[(2E)-2-[[4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]methylidene]hydrazinyl]-4-methyl-1H-pyrimidin-6-one

C20H19FN4O3 — CID 135736495

IUPAC2-[(2E)-2-[[4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]methylidene]hydrazinyl]-4-methyl-1H-pyrimidin-6-one
SMILESCOc1cc(/C=N/Nc2nc(C)cc(=O)[nH]2)ccc1OCc1ccc(F)cc1
InChIInChI=1S/C20H19FN4O3/c1-13-9-19(26)24-20(23-13)25-22-11-15-5-8-17(18(10-15)27-2)28-12-14-3-6-16(21)7-4-14/h3-11H,12H2,1-2H3,(H2,23,24,25,26)/b22-11+
InChIKeyALXPMUPLFAWVSK-SSDVNMTOSA-N
MW382.40 g/mol
LogP3.25
Rot. Bonds7

About 2-[(2E)-2-[[4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]methylidene]hydrazinyl]-4-methyl-1H-pyrimidin-6-one

2-[(2E)-2-[[4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]methylidene]hydrazinyl]-4-methyl-1H-pyrimidin-6-one (PubChem CID 135736495) has the molecular formula C20H19FN4O3 and a molecular weight of 382.40 g/mol. Its IUPAC name is 2-[(2E)-2-[[4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]methylidene]hydrazinyl]-4-methyl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-[(2E)-2-[[4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]methylidene]hydrazinyl]-4-methyl-1H-pyrimidin-6-one
PubChem CID135736495
Molecular FormulaC20H19FN4O3
Molecular Weight382.40 g/mol
Exact Mass382.14
IUPAC Name2-[(2E)-2-[[4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]methylidene]hydrazinyl]-4-methyl-1H-pyrimidin-6-one
SMILESCOc1cc(/C=N/Nc2nc(C)cc(=O)[nH]2)ccc1OCc1ccc(F)cc1
InChIInChI=1S/C20H19FN4O3/c1-13-9-19(26)24-20(23-13)25-22-11-15-5-8-17(18(10-15)27-2)28-12-14-3-6-16(21)7-4-14/h3-11H,12H2,1-2H3,(H2,23,24,25,26)/b22-11+
InChIKeyALXPMUPLFAWVSK-SSDVNMTOSA-N
XLogP3.25
TPSA88.60 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.40
LogP ≤ 53.25
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-[[4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]methylidene]hydrazinyl]-4-methyl-1H-pyrimidin-6-one?
The IUPAC name of 2-[(2E)-2-[[4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]methylidene]hydrazinyl]-4-methyl-1H-pyrimidin-6-one (CID 135736495) is 2-[(2E)-2-[[4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]methylidene]hydrazinyl]-4-methyl-1H-pyrimidin-6-one.
What is the SMILES notation for 2-[(2E)-2-[[4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]methylidene]hydrazinyl]-4-methyl-1H-pyrimidin-6-one?
The canonical SMILES for 2-[(2E)-2-[[4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]methylidene]hydrazinyl]-4-methyl-1H-pyrimidin-6-one is COc1cc(/C=N/Nc2nc(C)cc(=O)[nH]2)ccc1OCc1ccc(F)cc1.
What is the InChIKey of 2-[(2E)-2-[[4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]methylidene]hydrazinyl]-4-methyl-1H-pyrimidin-6-one?
The InChIKey is ALXPMUPLFAWVSK-SSDVNMTOSA-N. The full InChI is InChI=1S/C20H19FN4O3/c1-13-9-19(26)24-20(23-13)25-22-11-15-5-8-17(18(10-15)27-2)28-12-14-3-6-16(21)7-4-14/h3-11H,12H2,1-2H3,(H2,23,24,25,26)/b22-11+.
What are the key properties of 2-[(2E)-2-[[4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]methylidene]hydrazinyl]-4-methyl-1H-pyrimidin-6-one?
2-[(2E)-2-[[4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]methylidene]hydrazinyl]-4-methyl-1H-pyrimidin-6-one has a molecular weight of 382.40 g/mol, XLogP of 3.25, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2E)-2-[[4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]methylidene]hydrazinyl]-4-methyl-1H-pyrimidin-6-one is sourced from PubChem (CID 135736495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).