1-[2-methoxy-6-methyl-4-(4-methylbenzene-5-id-1-yl)-1,4-dihydropyrimidin-5-yl]ethanone;pentakis(yttrium)

C15H17N2O2Y5- — CID 59929817

About 1-[2-methoxy-6-methyl-4-(4-methylbenzene-5-id-1-yl)-1,4-dihydropyrimidin-5-yl]ethanone;pentakis(yttrium)

1-[2-methoxy-6-methyl-4-(4-methylbenzene-5-id-1-yl)-1,4-dihydropyrimidin-5-yl]ethanone;pentakis(yttrium) (PubChem CID 59929817) has the molecular formula C15H17N2O2Y5- and a molecular weight of 701.84 g/mol. Its IUPAC name is 1-[2-methoxy-6-methyl-4-(4-methylbenzene-5-id-1-yl)-1,4-dihydropyrimidin-5-yl]ethanone;pentakis(yttrium).

Molecular Properties

• Compound Name: 1-[2-methoxy-6-methyl-4-(4-methylbenzene-5-id-1-yl)-1,4-dihydropyrimidin-5-yl]ethanone;pentakis(yttrium)
• PubChem CID: 59929817
• Molecular Formula: C15H17N2O2Y5-
• Molecular Weight: 701.84 g/mol
• Exact Mass: 701.66
• IUPAC Name: 1-[2-methoxy-6-methyl-4-(4-methylbenzene-5-id-1-yl)-1,4-dihydropyrimidin-5-yl]ethanone;pentakis(yttrium)
• SMILES: COC1=NC(c2c[c-]c(C)cc2)C(C(C)=O)=C(C)N1.[Y].[Y].[Y].[Y].[Y]
• InChI: InChI=1S/C15H17N2O2.5Y/c1-9-5-7-12(8-6-9)14-13(11(3)18)10(2)16-15(17-14)19-4;;;;;/h5,7-8,14H,1-4H3,(H,16,17);;;;;/q-1
• InChIKey: MRAYNTVEGUCZLR-UHFFFAOYSA-N
• XLogP: 2.29
• TPSA: 50.69 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 2
• Heavy Atoms: 24
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	701.84
LogP ≤ 5	2.29
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[2-methoxy-6-methyl-4-(4-methylbenzene-5-id-1-yl)-1,4-dihydropyrimidin-5-yl]ethanone;pentakis(yttrium)?

The IUPAC name of 1-[2-methoxy-6-methyl-4-(4-methylbenzene-5-id-1-yl)-1,4-dihydropyrimidin-5-yl]ethanone;pentakis(yttrium) (CID 59929817) is 1-[2-methoxy-6-methyl-4-(4-methylbenzene-5-id-1-yl)-1,4-dihydropyrimidin-5-yl]ethanone;pentakis(yttrium).

What is the SMILES notation for 1-[2-methoxy-6-methyl-4-(4-methylbenzene-5-id-1-yl)-1,4-dihydropyrimidin-5-yl]ethanone;pentakis(yttrium)?

The canonical SMILES for 1-[2-methoxy-6-methyl-4-(4-methylbenzene-5-id-1-yl)-1,4-dihydropyrimidin-5-yl]ethanone;pentakis(yttrium) is COC1=NC(c2c[c-]c(C)cc2)C(C(C)=O)=C(C)N1.[Y].[Y].[Y].[Y].[Y].

What is the InChIKey of 1-[2-methoxy-6-methyl-4-(4-methylbenzene-5-id-1-yl)-1,4-dihydropyrimidin-5-yl]ethanone;pentakis(yttrium)?

The InChIKey is MRAYNTVEGUCZLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N2O2.5Y/c1-9-5-7-12(8-6-9)14-13(11(3)18)10(2)16-15(17-14)19-4;;;;;/h5,7-8,14H,1-4H3,(H,16,17);;;;;/q-1;;;;;.

What are the key properties of 1-[2-methoxy-6-methyl-4-(4-methylbenzene-5-id-1-yl)-1,4-dihydropyrimidin-5-yl]ethanone;pentakis(yttrium)?

1-[2-methoxy-6-methyl-4-(4-methylbenzene-5-id-1-yl)-1,4-dihydropyrimidin-5-yl]ethanone;pentakis(yttrium) has a molecular weight of 701.84 g/mol, XLogP of 2.29, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-methoxy-6-methyl-4-(4-methylbenzene-5-id-1-yl)-1,4-dihydropyrimidin-5-yl]ethanone;pentakis(yttrium) is sourced from PubChem (CID 59929817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).