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

C15H17N2O2Y5- — CID 59929817

IUPAC1-[2-methoxy-6-methyl-4-(4-methylbenzene-5-id-1-yl)-1,4-dihydropyrimidin-5-yl]ethanone;pentakis(yttrium)
SMILESCOC1=NC(c2c[c-]c(C)cc2)C(C(C)=O)=C(C)N1.[Y].[Y].[Y].[Y].[Y]
InChIInChI=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;;;;;
InChIKeyMRAYNTVEGUCZLR-UHFFFAOYSA-N
MW701.84 g/mol
LogP2.29
Rot. Bonds2

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 Name1-[2-methoxy-6-methyl-4-(4-methylbenzene-5-id-1-yl)-1,4-dihydropyrimidin-5-yl]ethanone;pentakis(yttrium)
PubChem CID59929817
Molecular FormulaC15H17N2O2Y5-
Molecular Weight701.84 g/mol
Exact Mass701.66
IUPAC Name1-[2-methoxy-6-methyl-4-(4-methylbenzene-5-id-1-yl)-1,4-dihydropyrimidin-5-yl]ethanone;pentakis(yttrium)
SMILESCOC1=NC(c2c[c-]c(C)cc2)C(C(C)=O)=C(C)N1.[Y].[Y].[Y].[Y].[Y]
InChIInChI=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;;;;;
InChIKeyMRAYNTVEGUCZLR-UHFFFAOYSA-N
XLogP2.29
TPSA50.69 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500701.84
LogP ≤ 52.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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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).