3-[(3,5-dimethylphenyl)methyl]-1-(2,2,2-trifluoroethyl)pyrimidine-2,4-dione

C15H15F3N2O2 — CID 11630997

IUPAC3-[(3,5-dimethylphenyl)methyl]-1-(2,2,2-trifluoroethyl)pyrimidine-2,4-dione
SMILESCc1cc(C)cc(Cn2c(=O)ccn(CC(F)(F)F)c2=O)c1
InChIInChI=1S/C15H15F3N2O2/c1-10-5-11(2)7-12(6-10)8-20-13(21)3-4-19(14(20)22)9-15(16,17)18/h3-7H,8-9H2,1-2H3
InChIKeyUSLYJHKYXVDKBU-UHFFFAOYSA-N
MW312.29 g/mol
LogP2.24
Rot. Bonds3

About 3-[(3,5-dimethylphenyl)methyl]-1-(2,2,2-trifluoroethyl)pyrimidine-2,4-dione

3-[(3,5-dimethylphenyl)methyl]-1-(2,2,2-trifluoroethyl)pyrimidine-2,4-dione (PubChem CID 11630997) has the molecular formula C15H15F3N2O2 and a molecular weight of 312.29 g/mol. Its IUPAC name is 3-[(3,5-dimethylphenyl)methyl]-1-(2,2,2-trifluoroethyl)pyrimidine-2,4-dione.

Molecular Properties

Compound Name3-[(3,5-dimethylphenyl)methyl]-1-(2,2,2-trifluoroethyl)pyrimidine-2,4-dione
PubChem CID11630997
Molecular FormulaC15H15F3N2O2
Molecular Weight312.29 g/mol
Exact Mass312.11
IUPAC Name3-[(3,5-dimethylphenyl)methyl]-1-(2,2,2-trifluoroethyl)pyrimidine-2,4-dione
SMILESCc1cc(C)cc(Cn2c(=O)ccn(CC(F)(F)F)c2=O)c1
InChIInChI=1S/C15H15F3N2O2/c1-10-5-11(2)7-12(6-10)8-20-13(21)3-4-19(14(20)22)9-15(16,17)18/h3-7H,8-9H2,1-2H3
InChIKeyUSLYJHKYXVDKBU-UHFFFAOYSA-N
XLogP2.24
TPSA44.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.29
LogP ≤ 52.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[(3,5-dimethylphenyl)methyl]-1-(2,2,2-trifluoroethyl)pyrimidine-2,4-dione?
The IUPAC name of 3-[(3,5-dimethylphenyl)methyl]-1-(2,2,2-trifluoroethyl)pyrimidine-2,4-dione (CID 11630997) is 3-[(3,5-dimethylphenyl)methyl]-1-(2,2,2-trifluoroethyl)pyrimidine-2,4-dione.
What is the SMILES notation for 3-[(3,5-dimethylphenyl)methyl]-1-(2,2,2-trifluoroethyl)pyrimidine-2,4-dione?
The canonical SMILES for 3-[(3,5-dimethylphenyl)methyl]-1-(2,2,2-trifluoroethyl)pyrimidine-2,4-dione is Cc1cc(C)cc(Cn2c(=O)ccn(CC(F)(F)F)c2=O)c1.
What is the InChIKey of 3-[(3,5-dimethylphenyl)methyl]-1-(2,2,2-trifluoroethyl)pyrimidine-2,4-dione?
The InChIKey is USLYJHKYXVDKBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15F3N2O2/c1-10-5-11(2)7-12(6-10)8-20-13(21)3-4-19(14(20)22)9-15(16,17)18/h3-7H,8-9H2,1-2H3.
What are the key properties of 3-[(3,5-dimethylphenyl)methyl]-1-(2,2,2-trifluoroethyl)pyrimidine-2,4-dione?
3-[(3,5-dimethylphenyl)methyl]-1-(2,2,2-trifluoroethyl)pyrimidine-2,4-dione has a molecular weight of 312.29 g/mol, XLogP of 2.24, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3,5-dimethylphenyl)methyl]-1-(2,2,2-trifluoroethyl)pyrimidine-2,4-dione is sourced from PubChem (CID 11630997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).