3-(3-amino-4-methylbenzene-6-id-1-yl)-6-(trifluoromethyl)-1H-pyrimidine-2,4-dione;yttrium

C12H9F3N3O2Y- — CID 58858647

IUPAC3-(3-amino-4-methylbenzene-6-id-1-yl)-6-(trifluoromethyl)-1H-pyrimidine-2,4-dione;yttrium
SMILESCc1c[c-]c(-n2c(=O)cc(C(F)(F)F)[nH]c2=O)cc1N.[Y]
InChIInChI=1S/C12H9F3N3O2.Y/c1-6-2-3-7(4-8(6)16)18-10(19)5-9(12(13,14)15)17-11(18)20;/h2,4-5H,16H2,1H3,(H,17,20);/q-1;
InChIKeyPGXVARAULVLBOR-UHFFFAOYSA-N
MW373.12 g/mol
LogP1.23
Rot. Bonds1

About 3-(3-amino-4-methylbenzene-6-id-1-yl)-6-(trifluoromethyl)-1H-pyrimidine-2,4-dione;yttrium

3-(3-amino-4-methylbenzene-6-id-1-yl)-6-(trifluoromethyl)-1H-pyrimidine-2,4-dione;yttrium (PubChem CID 58858647) has the molecular formula C12H9F3N3O2Y- and a molecular weight of 373.12 g/mol. Its IUPAC name is 3-(3-amino-4-methylbenzene-6-id-1-yl)-6-(trifluoromethyl)-1H-pyrimidine-2,4-dione;yttrium.

Molecular Properties

Compound Name3-(3-amino-4-methylbenzene-6-id-1-yl)-6-(trifluoromethyl)-1H-pyrimidine-2,4-dione;yttrium
PubChem CID58858647
Molecular FormulaC12H9F3N3O2Y-
Molecular Weight373.12 g/mol
Exact Mass372.97
IUPAC Name3-(3-amino-4-methylbenzene-6-id-1-yl)-6-(trifluoromethyl)-1H-pyrimidine-2,4-dione;yttrium
SMILESCc1c[c-]c(-n2c(=O)cc(C(F)(F)F)[nH]c2=O)cc1N.[Y]
InChIInChI=1S/C12H9F3N3O2.Y/c1-6-2-3-7(4-8(6)16)18-10(19)5-9(12(13,14)15)17-11(18)20;/h2,4-5H,16H2,1H3,(H,17,20);/q-1;
InChIKeyPGXVARAULVLBOR-UHFFFAOYSA-N
XLogP1.23
TPSA80.88 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.12
LogP ≤ 51.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl N-[5-[2,4-dioxo-6-(trifluoromethyl)-1H-pyrimidin-3-yl]-2-methylbenzene-4-id-1-yl]carbamate;yttrium
CID 58858656
7-Fluoro-5,8-dimethylpyrido[1,2-c]pyrimidine-1,3-dione
CID 69937821
1-[[6-Fluoro-2-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]methyl]-6-methylpyrimidine-2,4-dione
CID 145421573
1-[[2-Fluoro-6-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]methyl]-6-methylpyrimidine-2,4-dione
CID 156801042
benzene;3-(2,4-dimethylbenzene-5-id-1-yl)-6-methyl-1H-pyrimidine-2,4-dione;yttrium
CID 59873181
1-Cyclohexa-1,5-dien-1-yl-6-methylpyrimidine-2,4-dione
CID 145128453
benzene;3-(2,4-dimethylbenzene-5-id-1-yl)-6-methyl-1H-pyrimidine-2,4-dione;yttrium(3+)
CID 23380297

Frequently Asked Questions

What is the IUPAC name of 3-(3-amino-4-methylbenzene-6-id-1-yl)-6-(trifluoromethyl)-1H-pyrimidine-2,4-dione;yttrium?
The IUPAC name of 3-(3-amino-4-methylbenzene-6-id-1-yl)-6-(trifluoromethyl)-1H-pyrimidine-2,4-dione;yttrium (CID 58858647) is 3-(3-amino-4-methylbenzene-6-id-1-yl)-6-(trifluoromethyl)-1H-pyrimidine-2,4-dione;yttrium.
What is the SMILES notation for 3-(3-amino-4-methylbenzene-6-id-1-yl)-6-(trifluoromethyl)-1H-pyrimidine-2,4-dione;yttrium?
The canonical SMILES for 3-(3-amino-4-methylbenzene-6-id-1-yl)-6-(trifluoromethyl)-1H-pyrimidine-2,4-dione;yttrium is Cc1c[c-]c(-n2c(=O)cc(C(F)(F)F)[nH]c2=O)cc1N.[Y].
What is the InChIKey of 3-(3-amino-4-methylbenzene-6-id-1-yl)-6-(trifluoromethyl)-1H-pyrimidine-2,4-dione;yttrium?
The InChIKey is PGXVARAULVLBOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9F3N3O2.Y/c1-6-2-3-7(4-8(6)16)18-10(19)5-9(12(13,14)15)17-11(18)20;/h2,4-5H,16H2,1H3,(H,17,20);/q-1;.
What are the key properties of 3-(3-amino-4-methylbenzene-6-id-1-yl)-6-(trifluoromethyl)-1H-pyrimidine-2,4-dione;yttrium?
3-(3-amino-4-methylbenzene-6-id-1-yl)-6-(trifluoromethyl)-1H-pyrimidine-2,4-dione;yttrium has a molecular weight of 373.12 g/mol, XLogP of 1.23, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-amino-4-methylbenzene-6-id-1-yl)-6-(trifluoromethyl)-1H-pyrimidine-2,4-dione;yttrium is sourced from PubChem (CID 58858647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).