(4-nitrophenyl) 5-acetyl-6-methyl-4-(4-methylbenzene-5-id-1-yl)-2-oxo-1,4-dihydropyrimidine-3-carboxylate;pentakis(yttrium)

C21H18N3O6Y5- — CID 59929823

IUPAC(4-nitrophenyl) 5-acetyl-6-methyl-4-(4-methylbenzene-5-id-1-yl)-2-oxo-1,4-dihydropyrimidine-3-carboxylate;pentakis(yttrium)
SMILESCC(=O)C1=C(C)NC(=O)N(C(=O)Oc2ccc([N+](=O)[O-])cc2)C1c1c[c-]c(C)cc1.[Y].[Y].[Y].[Y].[Y]
InChIInChI=1S/C21H18N3O6.5Y/c1-12-4-6-15(7-5-12)19-18(14(3)25)13(2)22-20(26)23(19)21(27)30-17-10-8-16(9-11-17)24(28)29;;;;;/h4,6-11,19H,1-3H3,(H,22,26);;;;;/q-1;;;;;
InChIKeyOLZOQYLAQZZOOR-UHFFFAOYSA-N
MW852.92 g/mol
LogP3.82
Rot. Bonds4

About (4-nitrophenyl) 5-acetyl-6-methyl-4-(4-methylbenzene-5-id-1-yl)-2-oxo-1,4-dihydropyrimidine-3-carboxylate;pentakis(yttrium)

(4-nitrophenyl) 5-acetyl-6-methyl-4-(4-methylbenzene-5-id-1-yl)-2-oxo-1,4-dihydropyrimidine-3-carboxylate;pentakis(yttrium) (PubChem CID 59929823) has the molecular formula C21H18N3O6Y5- and a molecular weight of 852.92 g/mol. Its IUPAC name is (4-nitrophenyl) 5-acetyl-6-methyl-4-(4-methylbenzene-5-id-1-yl)-2-oxo-1,4-dihydropyrimidine-3-carboxylate;pentakis(yttrium).

Molecular Properties

Compound Name(4-nitrophenyl) 5-acetyl-6-methyl-4-(4-methylbenzene-5-id-1-yl)-2-oxo-1,4-dihydropyrimidine-3-carboxylate;pentakis(yttrium)
PubChem CID59929823
Molecular FormulaC21H18N3O6Y5-
Molecular Weight852.92 g/mol
Exact Mass852.65
IUPAC Name(4-nitrophenyl) 5-acetyl-6-methyl-4-(4-methylbenzene-5-id-1-yl)-2-oxo-1,4-dihydropyrimidine-3-carboxylate;pentakis(yttrium)
SMILESCC(=O)C1=C(C)NC(=O)N(C(=O)Oc2ccc([N+](=O)[O-])cc2)C1c1c[c-]c(C)cc1.[Y].[Y].[Y].[Y].[Y]
InChIInChI=1S/C21H18N3O6.5Y/c1-12-4-6-15(7-5-12)19-18(14(3)25)13(2)22-20(26)23(19)21(27)30-17-10-8-16(9-11-17)24(28)29;;;;;/h4,6-11,19H,1-3H3,(H,22,26);;;;;/q-1;;;;;
InChIKeyOLZOQYLAQZZOOR-UHFFFAOYSA-N
XLogP3.82
TPSA118.85 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500852.92
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4-nitrophenyl) 5-acetyl-6-methyl-4-(4-methylbenzene-5-id-1-yl)-2-oxo-1,4-dihydropyrimidine-3-carboxylate;pentakis(yttrium)?
The IUPAC name of (4-nitrophenyl) 5-acetyl-6-methyl-4-(4-methylbenzene-5-id-1-yl)-2-oxo-1,4-dihydropyrimidine-3-carboxylate;pentakis(yttrium) (CID 59929823) is (4-nitrophenyl) 5-acetyl-6-methyl-4-(4-methylbenzene-5-id-1-yl)-2-oxo-1,4-dihydropyrimidine-3-carboxylate;pentakis(yttrium).
What is the SMILES notation for (4-nitrophenyl) 5-acetyl-6-methyl-4-(4-methylbenzene-5-id-1-yl)-2-oxo-1,4-dihydropyrimidine-3-carboxylate;pentakis(yttrium)?
The canonical SMILES for (4-nitrophenyl) 5-acetyl-6-methyl-4-(4-methylbenzene-5-id-1-yl)-2-oxo-1,4-dihydropyrimidine-3-carboxylate;pentakis(yttrium) is CC(=O)C1=C(C)NC(=O)N(C(=O)Oc2ccc([N+](=O)[O-])cc2)C1c1c[c-]c(C)cc1.[Y].[Y].[Y].[Y].[Y].
What is the InChIKey of (4-nitrophenyl) 5-acetyl-6-methyl-4-(4-methylbenzene-5-id-1-yl)-2-oxo-1,4-dihydropyrimidine-3-carboxylate;pentakis(yttrium)?
The InChIKey is OLZOQYLAQZZOOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N3O6.5Y/c1-12-4-6-15(7-5-12)19-18(14(3)25)13(2)22-20(26)23(19)21(27)30-17-10-8-16(9-11-17)24(28)29;;;;;/h4,6-11,19H,1-3H3,(H,22,26);;;;;/q-1;;;;;.
What are the key properties of (4-nitrophenyl) 5-acetyl-6-methyl-4-(4-methylbenzene-5-id-1-yl)-2-oxo-1,4-dihydropyrimidine-3-carboxylate;pentakis(yttrium)?
(4-nitrophenyl) 5-acetyl-6-methyl-4-(4-methylbenzene-5-id-1-yl)-2-oxo-1,4-dihydropyrimidine-3-carboxylate;pentakis(yttrium) has a molecular weight of 852.92 g/mol, XLogP of 3.82, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-nitrophenyl) 5-acetyl-6-methyl-4-(4-methylbenzene-5-id-1-yl)-2-oxo-1,4-dihydropyrimidine-3-carboxylate;pentakis(yttrium) is sourced from PubChem (CID 59929823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).