1-[[4-amino-2-(trifluoromethyl)phenyl]methyl]-5-methylpyrimidine-2,4-dione

C13H12F3N3O2 — CID 81117146

IUPAC1-[[4-amino-2-(trifluoromethyl)phenyl]methyl]-5-methylpyrimidine-2,4-dione
SMILESCc1cn(Cc2ccc(N)cc2C(F)(F)F)c(=O)[nH]c1=O
InChIInChI=1S/C13H12F3N3O2/c1-7-5-19(12(21)18-11(7)20)6-8-2-3-9(17)4-10(8)13(14,15)16/h2-5H,6,17H2,1H3,(H,18,20,21)
InChIKeySGZKHXTWXKFZIY-UHFFFAOYSA-N
MW299.25 g/mol
LogP1.49
Rot. Bonds2

About 1-[[4-amino-2-(trifluoromethyl)phenyl]methyl]-5-methylpyrimidine-2,4-dione

1-[[4-amino-2-(trifluoromethyl)phenyl]methyl]-5-methylpyrimidine-2,4-dione (PubChem CID 81117146) has the molecular formula C13H12F3N3O2 and a molecular weight of 299.25 g/mol. Its IUPAC name is 1-[[4-amino-2-(trifluoromethyl)phenyl]methyl]-5-methylpyrimidine-2,4-dione.

Molecular Properties

Compound Name1-[[4-amino-2-(trifluoromethyl)phenyl]methyl]-5-methylpyrimidine-2,4-dione
PubChem CID81117146
Molecular FormulaC13H12F3N3O2
Molecular Weight299.25 g/mol
Exact Mass299.09
IUPAC Name1-[[4-amino-2-(trifluoromethyl)phenyl]methyl]-5-methylpyrimidine-2,4-dione
SMILESCc1cn(Cc2ccc(N)cc2C(F)(F)F)c(=O)[nH]c1=O
InChIInChI=1S/C13H12F3N3O2/c1-7-5-19(12(21)18-11(7)20)6-8-2-3-9(17)4-10(8)13(14,15)16/h2-5H,6,17H2,1H3,(H,18,20,21)
InChIKeySGZKHXTWXKFZIY-UHFFFAOYSA-N
XLogP1.49
TPSA80.88 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.25
LogP ≤ 51.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[[4-amino-2-(trifluoromethyl)phenyl]methyl]-5-methylpyrimidine-2,4-dione?
The IUPAC name of 1-[[4-amino-2-(trifluoromethyl)phenyl]methyl]-5-methylpyrimidine-2,4-dione (CID 81117146) is 1-[[4-amino-2-(trifluoromethyl)phenyl]methyl]-5-methylpyrimidine-2,4-dione.
What is the SMILES notation for 1-[[4-amino-2-(trifluoromethyl)phenyl]methyl]-5-methylpyrimidine-2,4-dione?
The canonical SMILES for 1-[[4-amino-2-(trifluoromethyl)phenyl]methyl]-5-methylpyrimidine-2,4-dione is Cc1cn(Cc2ccc(N)cc2C(F)(F)F)c(=O)[nH]c1=O.
What is the InChIKey of 1-[[4-amino-2-(trifluoromethyl)phenyl]methyl]-5-methylpyrimidine-2,4-dione?
The InChIKey is SGZKHXTWXKFZIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12F3N3O2/c1-7-5-19(12(21)18-11(7)20)6-8-2-3-9(17)4-10(8)13(14,15)16/h2-5H,6,17H2,1H3,(H,18,20,21).
What are the key properties of 1-[[4-amino-2-(trifluoromethyl)phenyl]methyl]-5-methylpyrimidine-2,4-dione?
1-[[4-amino-2-(trifluoromethyl)phenyl]methyl]-5-methylpyrimidine-2,4-dione has a molecular weight of 299.25 g/mol, XLogP of 1.49, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-amino-2-(trifluoromethyl)phenyl]methyl]-5-methylpyrimidine-2,4-dione is sourced from PubChem (CID 81117146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).