5-[(4-methyl-2-phenylpyrimidin-5-yl)methylidene]-1-(4-phenoxyphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione

C28H20N4O3S — CID 91121822

About 5-[(4-methyl-2-phenylpyrimidin-5-yl)methylidene]-1-(4-phenoxyphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione

5-[(4-methyl-2-phenylpyrimidin-5-yl)methylidene]-1-(4-phenoxyphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione (PubChem CID 91121822) has the molecular formula C28H20N4O3S and a molecular weight of 492.56 g/mol. Its IUPAC name is 5-[(4-methyl-2-phenylpyrimidin-5-yl)methylidene]-1-(4-phenoxyphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione.

Molecular Properties

• Compound Name: 5-[(4-methyl-2-phenylpyrimidin-5-yl)methylidene]-1-(4-phenoxyphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
• PubChem CID: 91121822
• Molecular Formula: C28H20N4O3S
• Molecular Weight: 492.56 g/mol
• Exact Mass: 492.13
• IUPAC Name: 5-[(4-methyl-2-phenylpyrimidin-5-yl)methylidene]-1-(4-phenoxyphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
• SMILES: Cc1nc(-c2ccccc2)ncc1C=C1C(=O)NC(=S)N(c2ccc(Oc3ccccc3)cc2)C1=O
• InChI: InChI=1S/C28H20N4O3S/c1-18-20(17-29-25(30-18)19-8-4-2-5-9-19)16-24-26(33)31-28(36)32(27(24)34)21-12-14-23(15-13-21)35-22-10-6-3-7-11-22/h2-17H,1H3,(H,31,33,36)
• InChIKey: PUUIJEGXMAKXRI-UHFFFAOYSA-N
• XLogP: 5.08
• TPSA: 84.42 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	492.56
LogP ≤ 5	5.08
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

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'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[(4-methyl-2-phenylpyrimidin-5-yl)methylidene]-1-(4-phenoxyphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione?

The IUPAC name of 5-[(4-methyl-2-phenylpyrimidin-5-yl)methylidene]-1-(4-phenoxyphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione (CID 91121822) is 5-[(4-methyl-2-phenylpyrimidin-5-yl)methylidene]-1-(4-phenoxyphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione.

What is the SMILES notation for 5-[(4-methyl-2-phenylpyrimidin-5-yl)methylidene]-1-(4-phenoxyphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione?

The canonical SMILES for 5-[(4-methyl-2-phenylpyrimidin-5-yl)methylidene]-1-(4-phenoxyphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione is Cc1nc(-c2ccccc2)ncc1C=C1C(=O)NC(=S)N(c2ccc(Oc3ccccc3)cc2)C1=O.

What is the InChIKey of 5-[(4-methyl-2-phenylpyrimidin-5-yl)methylidene]-1-(4-phenoxyphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione?

The InChIKey is PUUIJEGXMAKXRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H20N4O3S/c1-18-20(17-29-25(30-18)19-8-4-2-5-9-19)16-24-26(33)31-28(36)32(27(24)34)21-12-14-23(15-13-21)35-22-10-6-3-7-11-22/h2-17H,1H3,(H,31,33,36).

What are the key properties of 5-[(4-methyl-2-phenylpyrimidin-5-yl)methylidene]-1-(4-phenoxyphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione?

5-[(4-methyl-2-phenylpyrimidin-5-yl)methylidene]-1-(4-phenoxyphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione has a molecular weight of 492.56 g/mol, XLogP of 5.08, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(4-methyl-2-phenylpyrimidin-5-yl)methylidene]-1-(4-phenoxyphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione is sourced from PubChem (CID 91121822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).