5-[(2-phenylpyrimidin-5-yl)methylidene]-1-(3,4,5-trimethoxyphenyl)-1,3-diazinane-2,4,6-trione

C24H20N4O6 — CID 1343883

IUPAC5-[(2-phenylpyrimidin-5-yl)methylidene]-1-(3,4,5-trimethoxyphenyl)-1,3-diazinane-2,4,6-trione
SMILESCOc1cc(N2C(=O)NC(=O)C(=Cc3cnc(-c4ccccc4)nc3)C2=O)cc(OC)c1OC
InChIInChI=1S/C24H20N4O6/c1-32-18-10-16(11-19(33-2)20(18)34-3)28-23(30)17(22(29)27-24(28)31)9-14-12-25-21(26-13-14)15-7-5-4-6-8-15/h4-13H,1-3H3,(H,27,29,31)
InChIKeyOVVODLRIYGIOSS-UHFFFAOYSA-N
MW460.45 g/mol
LogP2.84
Rot. Bonds6

About 5-[(2-phenylpyrimidin-5-yl)methylidene]-1-(3,4,5-trimethoxyphenyl)-1,3-diazinane-2,4,6-trione

5-[(2-phenylpyrimidin-5-yl)methylidene]-1-(3,4,5-trimethoxyphenyl)-1,3-diazinane-2,4,6-trione (PubChem CID 1343883) has the molecular formula C24H20N4O6 and a molecular weight of 460.45 g/mol. Its IUPAC name is 5-[(2-phenylpyrimidin-5-yl)methylidene]-1-(3,4,5-trimethoxyphenyl)-1,3-diazinane-2,4,6-trione.

Molecular Properties

Compound Name5-[(2-phenylpyrimidin-5-yl)methylidene]-1-(3,4,5-trimethoxyphenyl)-1,3-diazinane-2,4,6-trione
PubChem CID1343883
Molecular FormulaC24H20N4O6
Molecular Weight460.45 g/mol
Exact Mass460.14
IUPAC Name5-[(2-phenylpyrimidin-5-yl)methylidene]-1-(3,4,5-trimethoxyphenyl)-1,3-diazinane-2,4,6-trione
SMILESCOc1cc(N2C(=O)NC(=O)C(=Cc3cnc(-c4ccccc4)nc3)C2=O)cc(OC)c1OC
InChIInChI=1S/C24H20N4O6/c1-32-18-10-16(11-19(33-2)20(18)34-3)28-23(30)17(22(29)27-24(28)31)9-14-12-25-21(26-13-14)15-7-5-4-6-8-15/h4-13H,1-3H3,(H,27,29,31)
InChIKeyOVVODLRIYGIOSS-UHFFFAOYSA-N
XLogP2.84
TPSA119.95 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.45
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_six_het_A(483)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Related Compounds

(5E)-1-(4-fluorophenyl)-5-[(2-phenylpyrimidin-5-yl)methylidene]-1,3-diazinane-2,4,6-trione
CID 2189757
5-[[3-[(1,3-dioxoisoindol-2-yl)methyl]-4-methoxyphenyl]methylidene]-1-(3,4,5-trimethoxyphenyl)-1,3-diazinane-2,4,6-trione
CID 1415166
5-[(4-ethoxy-3-iodo-5-methoxyphenyl)methylidene]-1-phenyl-1,3-diazinane-2,4,6-trione
CID 2878837
(5E)-5-[(3-hydroxy-4-methoxyphenyl)methylidene]-1-phenyl-1,3-diazinane-2,4,6-trione
CID 2201806
1-(4-butan-2-ylphenyl)-5-[(3,4,5-trimethoxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione
CID 5156401
(5Z)-5-[(2-phenylpyrimidin-5-yl)methylidene]-1-prop-2-enyl-1,3-diazinane-2,4,6-trione
CID 5415573
1-(3,5-dimethylphenyl)-5-[(4-methoxy-3-phenylmethoxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione
CID 1323569
5-[[3-chloro-5-methoxy-4-(2-phenoxyethoxy)phenyl]methylidene]-1-(4-chlorophenyl)-1,3-diazinane-2,4,6-trione
CID 5110088
2-[2-bromo-6-methoxy-4-[(E)-(2,4,6-trioxo-1-phenyl-1,3-diazinan-5-ylidene)methyl]phenoxy]acetamide
CID 126230315
5-[[3-chloro-5-methoxy-4-(2-phenoxyethoxy)phenyl]methylidene]-1-(4-methoxyphenyl)-1,3-diazinane-2,4,6-trione
CID 2885015
2-[2-iodo-6-methoxy-4-[(E)-(2,4,6-trioxo-1-phenyl-1,3-diazinan-5-ylidene)methyl]phenoxy]acetamide
CID 126225902
(5E)-5-[(4-methoxyphenyl)methylidene]-1-phenyl-1,3-diazinane-2,4,6-trione
CID 2054849

Frequently Asked Questions

What is the IUPAC name of 5-[(2-phenylpyrimidin-5-yl)methylidene]-1-(3,4,5-trimethoxyphenyl)-1,3-diazinane-2,4,6-trione?
The IUPAC name of 5-[(2-phenylpyrimidin-5-yl)methylidene]-1-(3,4,5-trimethoxyphenyl)-1,3-diazinane-2,4,6-trione (CID 1343883) is 5-[(2-phenylpyrimidin-5-yl)methylidene]-1-(3,4,5-trimethoxyphenyl)-1,3-diazinane-2,4,6-trione.
What is the SMILES notation for 5-[(2-phenylpyrimidin-5-yl)methylidene]-1-(3,4,5-trimethoxyphenyl)-1,3-diazinane-2,4,6-trione?
The canonical SMILES for 5-[(2-phenylpyrimidin-5-yl)methylidene]-1-(3,4,5-trimethoxyphenyl)-1,3-diazinane-2,4,6-trione is COc1cc(N2C(=O)NC(=O)C(=Cc3cnc(-c4ccccc4)nc3)C2=O)cc(OC)c1OC.
What is the InChIKey of 5-[(2-phenylpyrimidin-5-yl)methylidene]-1-(3,4,5-trimethoxyphenyl)-1,3-diazinane-2,4,6-trione?
The InChIKey is OVVODLRIYGIOSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20N4O6/c1-32-18-10-16(11-19(33-2)20(18)34-3)28-23(30)17(22(29)27-24(28)31)9-14-12-25-21(26-13-14)15-7-5-4-6-8-15/h4-13H,1-3H3,(H,27,29,31).
What are the key properties of 5-[(2-phenylpyrimidin-5-yl)methylidene]-1-(3,4,5-trimethoxyphenyl)-1,3-diazinane-2,4,6-trione?
5-[(2-phenylpyrimidin-5-yl)methylidene]-1-(3,4,5-trimethoxyphenyl)-1,3-diazinane-2,4,6-trione has a molecular weight of 460.45 g/mol, XLogP of 2.84, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2-phenylpyrimidin-5-yl)methylidene]-1-(3,4,5-trimethoxyphenyl)-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 1343883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).