2-[(2E)-2-[(3-butoxyphenyl)methylidene]hydrazinyl]-4-phenyl-1H-pyrimidin-6-one

C21H22N4O2 — CID 136733657

IUPAC2-[(2E)-2-[(3-butoxyphenyl)methylidene]hydrazinyl]-4-phenyl-1H-pyrimidin-6-one
SMILESCCCCOc1cccc(/C=N/Nc2nc(-c3ccccc3)cc(=O)[nH]2)c1
InChIInChI=1S/C21H22N4O2/c1-2-3-12-27-18-11-7-8-16(13-18)15-22-25-21-23-19(14-20(26)24-21)17-9-5-4-6-10-17/h4-11,13-15H,2-3,12H2,1H3,(H2,23,24,25,26)/b22-15+
InChIKeyUBCGEQLJLLKYPB-PXLXIMEGSA-N
MW362.43 g/mol
LogP4.06
Rot. Bonds8

About 2-[(2E)-2-[(3-butoxyphenyl)methylidene]hydrazinyl]-4-phenyl-1H-pyrimidin-6-one

2-[(2E)-2-[(3-butoxyphenyl)methylidene]hydrazinyl]-4-phenyl-1H-pyrimidin-6-one (PubChem CID 136733657) has the molecular formula C21H22N4O2 and a molecular weight of 362.43 g/mol. Its IUPAC name is 2-[(2E)-2-[(3-butoxyphenyl)methylidene]hydrazinyl]-4-phenyl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-[(2E)-2-[(3-butoxyphenyl)methylidene]hydrazinyl]-4-phenyl-1H-pyrimidin-6-one
PubChem CID136733657
Molecular FormulaC21H22N4O2
Molecular Weight362.43 g/mol
Exact Mass362.17
IUPAC Name2-[(2E)-2-[(3-butoxyphenyl)methylidene]hydrazinyl]-4-phenyl-1H-pyrimidin-6-one
SMILESCCCCOc1cccc(/C=N/Nc2nc(-c3ccccc3)cc(=O)[nH]2)c1
InChIInChI=1S/C21H22N4O2/c1-2-3-12-27-18-11-7-8-16(13-18)15-22-25-21-23-19(14-20(26)24-21)17-9-5-4-6-10-17/h4-11,13-15H,2-3,12H2,1H3,(H2,23,24,25,26)/b22-15+
InChIKeyUBCGEQLJLLKYPB-PXLXIMEGSA-N
XLogP4.06
TPSA79.37 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.43
LogP ≤ 54.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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-[(2E)-2-[(4-butoxy-3-ethoxyphenyl)methylidene]hydrazinyl]-4-phenyl-1H-pyrimidin-6-one
CID 136733579
2-[(2E)-2-[(3-methylphenyl)methylidene]hydrazinyl]-4-phenyl-1H-pyrimidin-6-one
CID 136732929
2-[(2Z)-2-[(3-butoxyphenyl)methylidene]hydrazinyl]-4,5-dimethyl-1H-pyrimidin-6-one
CID 136787903
2-[(2Z)-2-[(3-methoxy-4-propoxyphenyl)methylidene]hydrazinyl]-4-phenyl-1H-pyrimidin-6-one
CID 136920862
2-[(2E)-2-[(3-bromophenyl)methylidene]hydrazinyl]-4-phenyl-1H-pyrimidin-6-one
CID 136733007
2-[(2E)-2-[(3-ethoxyphenyl)methylidene]hydrazinyl]-4-propyl-1H-pyrimidin-6-one
CID 136733647
2-[(2E)-2-[(4-ethylphenyl)methylidene]hydrazinyl]-4-phenyl-1H-pyrimidin-6-one
CID 136732974
6-methyl-3-[(2E)-2-[(3-pentoxyphenyl)methylidene]hydrazinyl]-4H-1,2,4-triazin-5-one
CID 136733659
2-[(2E)-2-[(3-ethoxy-4-hydroxyphenyl)methylidene]hydrazinyl]-4-phenyl-1H-pyrimidin-6-one
CID 136733134
4-phenyl-2-[(2E)-2-[(4-propan-2-yloxyphenyl)methylidene]hydrazinyl]-1H-pyrimidin-6-one
CID 136733569
3-[(2E)-2-[(3-hexoxyphenyl)methylidene]hydrazinyl]-6-methyl-4H-1,2,4-triazin-5-one
CID 136733664
2-[(2E)-2-[(4-butoxyphenyl)methylidene]hydrazinyl]-4-propyl-1H-pyrimidin-6-one
CID 136732880

Frequently Asked Questions

What is the IUPAC name of 2-[(2E)-2-[(3-butoxyphenyl)methylidene]hydrazinyl]-4-phenyl-1H-pyrimidin-6-one?
The IUPAC name of 2-[(2E)-2-[(3-butoxyphenyl)methylidene]hydrazinyl]-4-phenyl-1H-pyrimidin-6-one (CID 136733657) is 2-[(2E)-2-[(3-butoxyphenyl)methylidene]hydrazinyl]-4-phenyl-1H-pyrimidin-6-one.
What is the SMILES notation for 2-[(2E)-2-[(3-butoxyphenyl)methylidene]hydrazinyl]-4-phenyl-1H-pyrimidin-6-one?
The canonical SMILES for 2-[(2E)-2-[(3-butoxyphenyl)methylidene]hydrazinyl]-4-phenyl-1H-pyrimidin-6-one is CCCCOc1cccc(/C=N/Nc2nc(-c3ccccc3)cc(=O)[nH]2)c1.
What is the InChIKey of 2-[(2E)-2-[(3-butoxyphenyl)methylidene]hydrazinyl]-4-phenyl-1H-pyrimidin-6-one?
The InChIKey is UBCGEQLJLLKYPB-PXLXIMEGSA-N. The full InChI is InChI=1S/C21H22N4O2/c1-2-3-12-27-18-11-7-8-16(13-18)15-22-25-21-23-19(14-20(26)24-21)17-9-5-4-6-10-17/h4-11,13-15H,2-3,12H2,1H3,(H2,23,24,25,26)/b22-15+.
What are the key properties of 2-[(2E)-2-[(3-butoxyphenyl)methylidene]hydrazinyl]-4-phenyl-1H-pyrimidin-6-one?
2-[(2E)-2-[(3-butoxyphenyl)methylidene]hydrazinyl]-4-phenyl-1H-pyrimidin-6-one has a molecular weight of 362.43 g/mol, XLogP of 4.06, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2E)-2-[(3-butoxyphenyl)methylidene]hydrazinyl]-4-phenyl-1H-pyrimidin-6-one is sourced from PubChem (CID 136733657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).