2-[(4E)-4-[(4-methoxyphenyl)methylidene]-5-oxo-2-phenylimidazol-1-yl]-4-methyl-1H-pyrimidin-6-one

C22H18N4O3 — CID 137205917

IUPAC2-[(4E)-4-[(4-methoxyphenyl)methylidene]-5-oxo-2-phenylimidazol-1-yl]-4-methyl-1H-pyrimidin-6-one
SMILESCOc1ccc(/C=C2/N=C(c3ccccc3)N(c3nc(C)cc(=O)[nH]3)C2=O)cc1
InChIInChI=1S/C22H18N4O3/c1-14-12-19(27)25-22(23-14)26-20(16-6-4-3-5-7-16)24-18(21(26)28)13-15-8-10-17(29-2)11-9-15/h3-13H,1-2H3,(H,23,25,27)/b18-13+
InChIKeySISYQOOKAASPRD-QGOAFFKASA-N
MW386.41 g/mol
LogP2.92
Rot. Bonds4

About 2-[(4E)-4-[(4-methoxyphenyl)methylidene]-5-oxo-2-phenylimidazol-1-yl]-4-methyl-1H-pyrimidin-6-one

2-[(4E)-4-[(4-methoxyphenyl)methylidene]-5-oxo-2-phenylimidazol-1-yl]-4-methyl-1H-pyrimidin-6-one (PubChem CID 137205917) has the molecular formula C22H18N4O3 and a molecular weight of 386.41 g/mol. Its IUPAC name is 2-[(4E)-4-[(4-methoxyphenyl)methylidene]-5-oxo-2-phenylimidazol-1-yl]-4-methyl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-[(4E)-4-[(4-methoxyphenyl)methylidene]-5-oxo-2-phenylimidazol-1-yl]-4-methyl-1H-pyrimidin-6-one
PubChem CID137205917
Molecular FormulaC22H18N4O3
Molecular Weight386.41 g/mol
Exact Mass386.14
IUPAC Name2-[(4E)-4-[(4-methoxyphenyl)methylidene]-5-oxo-2-phenylimidazol-1-yl]-4-methyl-1H-pyrimidin-6-one
SMILESCOc1ccc(/C=C2/N=C(c3ccccc3)N(c3nc(C)cc(=O)[nH]3)C2=O)cc1
InChIInChI=1S/C22H18N4O3/c1-14-12-19(27)25-22(23-14)26-20(16-6-4-3-5-7-16)24-18(21(26)28)13-15-8-10-17(29-2)11-9-15/h3-13H,1-2H3,(H,23,25,27)/b18-13+
InChIKeySISYQOOKAASPRD-QGOAFFKASA-N
XLogP2.92
TPSA87.65 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.41
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_five_het_G(10)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2-[(4E)-4-ethylidene-5-oxo-2-phenylimidazol-1-yl]-4-methyl-1H-pyrimidin-6-one
CID 137242206
5-[(4-methoxyphenyl)methylidene]-3-(3-methylphenyl)-2-phenylimidazol-4-one
CID 1275115
(5Z)-3-(2-chlorophenyl)-5-[(4-methoxyphenyl)methylidene]-2-phenylimidazol-4-one
CID 1275103
5-benzylidene-3-(4-fluorophenyl)-2-(4-methoxyphenyl)imidazol-4-one
CID 71950639
(5Z)-5-[(4-fluorophenyl)methylidene]-3-(3-methoxyphenyl)-2-(4-methoxyphenyl)imidazol-4-one
CID 156601529
(5E)-3-(4-methoxyanilino)-5-[(4-methoxyphenyl)methylidene]-2-phenylimidazol-4-one
CID 1273965
5-[(3,4-diethoxyphenyl)methylidene]-3-(4-methoxyphenyl)-2-phenylimidazol-4-one
CID 3709387
(5E)-3-[(E)-benzylideneamino]-5-[(4-methoxyphenyl)methylidene]-2-phenylimidazol-4-one
CID 177408964
(5E)-5-benzylidene-3-(4-methoxy-2-nitrophenyl)-2-phenylimidazol-4-one
CID 7343823
(5E)-2-(4-chlorophenyl)-5-[(4-chlorophenyl)methylidene]-3-(4-methoxyphenyl)imidazol-4-one
CID 126003616
3-(5-chloro-6-fluoro-1,3-benzothiazol-2-yl)-5-[(4-methoxyphenyl)methylidene]-2-phenylimidazol-4-one
CID 3869257
[(4Z)-4-benzylidene-5-oxo-2-phenylimidazol-1-yl] 4-methoxybenzenesulfonate
CID 6478456

Frequently Asked Questions

What is the IUPAC name of 2-[(4E)-4-[(4-methoxyphenyl)methylidene]-5-oxo-2-phenylimidazol-1-yl]-4-methyl-1H-pyrimidin-6-one?
The IUPAC name of 2-[(4E)-4-[(4-methoxyphenyl)methylidene]-5-oxo-2-phenylimidazol-1-yl]-4-methyl-1H-pyrimidin-6-one (CID 137205917) is 2-[(4E)-4-[(4-methoxyphenyl)methylidene]-5-oxo-2-phenylimidazol-1-yl]-4-methyl-1H-pyrimidin-6-one.
What is the SMILES notation for 2-[(4E)-4-[(4-methoxyphenyl)methylidene]-5-oxo-2-phenylimidazol-1-yl]-4-methyl-1H-pyrimidin-6-one?
The canonical SMILES for 2-[(4E)-4-[(4-methoxyphenyl)methylidene]-5-oxo-2-phenylimidazol-1-yl]-4-methyl-1H-pyrimidin-6-one is COc1ccc(/C=C2/N=C(c3ccccc3)N(c3nc(C)cc(=O)[nH]3)C2=O)cc1.
What is the InChIKey of 2-[(4E)-4-[(4-methoxyphenyl)methylidene]-5-oxo-2-phenylimidazol-1-yl]-4-methyl-1H-pyrimidin-6-one?
The InChIKey is SISYQOOKAASPRD-QGOAFFKASA-N. The full InChI is InChI=1S/C22H18N4O3/c1-14-12-19(27)25-22(23-14)26-20(16-6-4-3-5-7-16)24-18(21(26)28)13-15-8-10-17(29-2)11-9-15/h3-13H,1-2H3,(H,23,25,27)/b18-13+.
What are the key properties of 2-[(4E)-4-[(4-methoxyphenyl)methylidene]-5-oxo-2-phenylimidazol-1-yl]-4-methyl-1H-pyrimidin-6-one?
2-[(4E)-4-[(4-methoxyphenyl)methylidene]-5-oxo-2-phenylimidazol-1-yl]-4-methyl-1H-pyrimidin-6-one has a molecular weight of 386.41 g/mol, XLogP of 2.92, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4E)-4-[(4-methoxyphenyl)methylidene]-5-oxo-2-phenylimidazol-1-yl]-4-methyl-1H-pyrimidin-6-one is sourced from PubChem (CID 137205917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).