1,3-dimethyl-6-[[2-(trifluoromethylsulfanyl)ethylamino]methyl]pyrimidine-2,4-dione

C10H14F3N3O2S — CID 106429204

IUPAC1,3-dimethyl-6-[[2-(trifluoromethylsulfanyl)ethylamino]methyl]pyrimidine-2,4-dione
SMILESCn1c(CNCCSC(F)(F)F)cc(=O)n(C)c1=O
InChIInChI=1S/C10H14F3N3O2S/c1-15-7(5-8(17)16(2)9(15)18)6-14-3-4-19-10(11,12)13/h5,14H,3-4,6H2,1-2H3
InChIKeyNLRGPRWYJCTDPZ-UHFFFAOYSA-N
MW297.30 g/mol
LogP0.43
Rot. Bonds5

About 1,3-dimethyl-6-[[2-(trifluoromethylsulfanyl)ethylamino]methyl]pyrimidine-2,4-dione

1,3-dimethyl-6-[[2-(trifluoromethylsulfanyl)ethylamino]methyl]pyrimidine-2,4-dione (PubChem CID 106429204) has the molecular formula C10H14F3N3O2S and a molecular weight of 297.30 g/mol. Its IUPAC name is 1,3-dimethyl-6-[[2-(trifluoromethylsulfanyl)ethylamino]methyl]pyrimidine-2,4-dione.

Molecular Properties

Compound Name1,3-dimethyl-6-[[2-(trifluoromethylsulfanyl)ethylamino]methyl]pyrimidine-2,4-dione
PubChem CID106429204
Molecular FormulaC10H14F3N3O2S
Molecular Weight297.30 g/mol
Exact Mass297.08
IUPAC Name1,3-dimethyl-6-[[2-(trifluoromethylsulfanyl)ethylamino]methyl]pyrimidine-2,4-dione
SMILESCn1c(CNCCSC(F)(F)F)cc(=O)n(C)c1=O
InChIInChI=1S/C10H14F3N3O2S/c1-15-7(5-8(17)16(2)9(15)18)6-14-3-4-19-10(11,12)13/h5,14H,3-4,6H2,1-2H3
InChIKeyNLRGPRWYJCTDPZ-UHFFFAOYSA-N
XLogP0.43
TPSA56.03 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.30
LogP ≤ 50.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,3-dimethyl-6-[[2-(trifluoromethylsulfanyl)ethylamino]methyl]pyrimidine-2,4-dione?
The IUPAC name of 1,3-dimethyl-6-[[2-(trifluoromethylsulfanyl)ethylamino]methyl]pyrimidine-2,4-dione (CID 106429204) is 1,3-dimethyl-6-[[2-(trifluoromethylsulfanyl)ethylamino]methyl]pyrimidine-2,4-dione.
What is the SMILES notation for 1,3-dimethyl-6-[[2-(trifluoromethylsulfanyl)ethylamino]methyl]pyrimidine-2,4-dione?
The canonical SMILES for 1,3-dimethyl-6-[[2-(trifluoromethylsulfanyl)ethylamino]methyl]pyrimidine-2,4-dione is Cn1c(CNCCSC(F)(F)F)cc(=O)n(C)c1=O.
What is the InChIKey of 1,3-dimethyl-6-[[2-(trifluoromethylsulfanyl)ethylamino]methyl]pyrimidine-2,4-dione?
The InChIKey is NLRGPRWYJCTDPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14F3N3O2S/c1-15-7(5-8(17)16(2)9(15)18)6-14-3-4-19-10(11,12)13/h5,14H,3-4,6H2,1-2H3.
What are the key properties of 1,3-dimethyl-6-[[2-(trifluoromethylsulfanyl)ethylamino]methyl]pyrimidine-2,4-dione?
1,3-dimethyl-6-[[2-(trifluoromethylsulfanyl)ethylamino]methyl]pyrimidine-2,4-dione has a molecular weight of 297.30 g/mol, XLogP of 0.43, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dimethyl-6-[[2-(trifluoromethylsulfanyl)ethylamino]methyl]pyrimidine-2,4-dione is sourced from PubChem (CID 106429204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).