3-(2-fluoro-4-methylbenzene-5-id-1-yl)-1,6-dimethylpyrimidine-2,4-dione;3H-pyridin-3-ide;yttrium

C18H16FN3O2Y-2 — CID 59045423

IUPAC3-(2-fluoro-4-methylbenzene-5-id-1-yl)-1,6-dimethylpyrimidine-2,4-dione;3H-pyridin-3-ide;yttrium
SMILESCc1[c-]cc(-n2c(=O)cc(C)n(C)c2=O)c(F)c1.[Y].[c-]1cccnc1
InChIInChI=1S/C13H12FN2O2.C5H4N.Y/c1-8-4-5-11(10(14)6-8)16-12(17)7-9(2)15(3)13(16)18;1-2-4-6-5-3-1;/h5-7H,1-3H3;1-2,4-5H;/q2*-1;
InChIKeyPCCYAADHJDPJLM-UHFFFAOYSA-N
MW414.25 g/mol
LogP1.97
Rot. Bonds1

About 3-(2-fluoro-4-methylbenzene-5-id-1-yl)-1,6-dimethylpyrimidine-2,4-dione;3H-pyridin-3-ide;yttrium

3-(2-fluoro-4-methylbenzene-5-id-1-yl)-1,6-dimethylpyrimidine-2,4-dione;3H-pyridin-3-ide;yttrium (PubChem CID 59045423) has the molecular formula C18H16FN3O2Y-2 and a molecular weight of 414.25 g/mol. Its IUPAC name is 3-(2-fluoro-4-methylbenzene-5-id-1-yl)-1,6-dimethylpyrimidine-2,4-dione;3H-pyridin-3-ide;yttrium.

Molecular Properties

Compound Name3-(2-fluoro-4-methylbenzene-5-id-1-yl)-1,6-dimethylpyrimidine-2,4-dione;3H-pyridin-3-ide;yttrium
PubChem CID59045423
Molecular FormulaC18H16FN3O2Y-2
Molecular Weight414.25 g/mol
Exact Mass414.03
IUPAC Name3-(2-fluoro-4-methylbenzene-5-id-1-yl)-1,6-dimethylpyrimidine-2,4-dione;3H-pyridin-3-ide;yttrium
SMILESCc1[c-]cc(-n2c(=O)cc(C)n(C)c2=O)c(F)c1.[Y].[c-]1cccnc1
InChIInChI=1S/C13H12FN2O2.C5H4N.Y/c1-8-4-5-11(10(14)6-8)16-12(17)7-9(2)15(3)13(16)18;1-2-4-6-5-3-1;/h5-7H,1-3H3;1-2,4-5H;/q2*-1;
InChIKeyPCCYAADHJDPJLM-UHFFFAOYSA-N
XLogP1.97
TPSA56.89 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.25
LogP ≤ 51.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 3-(2-fluoro-4-methylbenzene-5-id-1-yl)-1,6-dimethylpyrimidine-2,4-dione;3H-pyridin-3-ide;yttrium with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-(2-fluoro-4-methylbenzene-5-id-1-yl)-1,6-dimethylpyrimidine-2,4-dione;3H-pyridin-3-ide;yttrium?
The IUPAC name of 3-(2-fluoro-4-methylbenzene-5-id-1-yl)-1,6-dimethylpyrimidine-2,4-dione;3H-pyridin-3-ide;yttrium (CID 59045423) is 3-(2-fluoro-4-methylbenzene-5-id-1-yl)-1,6-dimethylpyrimidine-2,4-dione;3H-pyridin-3-ide;yttrium.
What is the SMILES notation for 3-(2-fluoro-4-methylbenzene-5-id-1-yl)-1,6-dimethylpyrimidine-2,4-dione;3H-pyridin-3-ide;yttrium?
The canonical SMILES for 3-(2-fluoro-4-methylbenzene-5-id-1-yl)-1,6-dimethylpyrimidine-2,4-dione;3H-pyridin-3-ide;yttrium is Cc1[c-]cc(-n2c(=O)cc(C)n(C)c2=O)c(F)c1.[Y].[c-]1cccnc1.
What is the InChIKey of 3-(2-fluoro-4-methylbenzene-5-id-1-yl)-1,6-dimethylpyrimidine-2,4-dione;3H-pyridin-3-ide;yttrium?
The InChIKey is PCCYAADHJDPJLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12FN2O2.C5H4N.Y/c1-8-4-5-11(10(14)6-8)16-12(17)7-9(2)15(3)13(16)18;1-2-4-6-5-3-1;/h5-7H,1-3H3;1-2,4-5H;/q2*-1;.
What are the key properties of 3-(2-fluoro-4-methylbenzene-5-id-1-yl)-1,6-dimethylpyrimidine-2,4-dione;3H-pyridin-3-ide;yttrium?
3-(2-fluoro-4-methylbenzene-5-id-1-yl)-1,6-dimethylpyrimidine-2,4-dione;3H-pyridin-3-ide;yttrium has a molecular weight of 414.25 g/mol, XLogP of 1.97, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-fluoro-4-methylbenzene-5-id-1-yl)-1,6-dimethylpyrimidine-2,4-dione;3H-pyridin-3-ide;yttrium is sourced from PubChem (CID 59045423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).