5-methyl-6-phenyl-2-(2,2,2-trifluoroethoxymethyl)-1H-pyrimidine-4-thione

C14H13F3N2OS — CID 106482319

IUPAC5-methyl-6-phenyl-2-(2,2,2-trifluoroethoxymethyl)-1H-pyrimidine-4-thione
SMILESCc1c(-c2ccccc2)[nH]c(COCC(F)(F)F)nc1=S
InChIInChI=1S/C14H13F3N2OS/c1-9-12(10-5-3-2-4-6-10)18-11(19-13(9)21)7-20-8-14(15,16)17/h2-6H,7-8H2,1H3,(H,18,19,21)
InChIKeyGNXHGUXKJAEGOZ-UHFFFAOYSA-N
MW314.33 g/mol
LogP4.19
Rot. Bonds4

About 5-methyl-6-phenyl-2-(2,2,2-trifluoroethoxymethyl)-1H-pyrimidine-4-thione

5-methyl-6-phenyl-2-(2,2,2-trifluoroethoxymethyl)-1H-pyrimidine-4-thione (PubChem CID 106482319) has the molecular formula C14H13F3N2OS and a molecular weight of 314.33 g/mol. Its IUPAC name is 5-methyl-6-phenyl-2-(2,2,2-trifluoroethoxymethyl)-1H-pyrimidine-4-thione.

Molecular Properties

Compound Name5-methyl-6-phenyl-2-(2,2,2-trifluoroethoxymethyl)-1H-pyrimidine-4-thione
PubChem CID106482319
Molecular FormulaC14H13F3N2OS
Molecular Weight314.33 g/mol
Exact Mass314.07
IUPAC Name5-methyl-6-phenyl-2-(2,2,2-trifluoroethoxymethyl)-1H-pyrimidine-4-thione
SMILESCc1c(-c2ccccc2)[nH]c(COCC(F)(F)F)nc1=S
InChIInChI=1S/C14H13F3N2OS/c1-9-12(10-5-3-2-4-6-10)18-11(19-13(9)21)7-20-8-14(15,16)17/h2-6H,7-8H2,1H3,(H,18,19,21)
InChIKeyGNXHGUXKJAEGOZ-UHFFFAOYSA-N
XLogP4.19
TPSA37.91 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.33
LogP ≤ 54.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-methyl-6-phenyl-2-(2,2,2-trifluoroethoxymethyl)-1H-pyrimidine-4-thione?
The IUPAC name of 5-methyl-6-phenyl-2-(2,2,2-trifluoroethoxymethyl)-1H-pyrimidine-4-thione (CID 106482319) is 5-methyl-6-phenyl-2-(2,2,2-trifluoroethoxymethyl)-1H-pyrimidine-4-thione.
What is the SMILES notation for 5-methyl-6-phenyl-2-(2,2,2-trifluoroethoxymethyl)-1H-pyrimidine-4-thione?
The canonical SMILES for 5-methyl-6-phenyl-2-(2,2,2-trifluoroethoxymethyl)-1H-pyrimidine-4-thione is Cc1c(-c2ccccc2)[nH]c(COCC(F)(F)F)nc1=S.
What is the InChIKey of 5-methyl-6-phenyl-2-(2,2,2-trifluoroethoxymethyl)-1H-pyrimidine-4-thione?
The InChIKey is GNXHGUXKJAEGOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13F3N2OS/c1-9-12(10-5-3-2-4-6-10)18-11(19-13(9)21)7-20-8-14(15,16)17/h2-6H,7-8H2,1H3,(H,18,19,21).
What are the key properties of 5-methyl-6-phenyl-2-(2,2,2-trifluoroethoxymethyl)-1H-pyrimidine-4-thione?
5-methyl-6-phenyl-2-(2,2,2-trifluoroethoxymethyl)-1H-pyrimidine-4-thione has a molecular weight of 314.33 g/mol, XLogP of 4.19, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-6-phenyl-2-(2,2,2-trifluoroethoxymethyl)-1H-pyrimidine-4-thione is sourced from PubChem (CID 106482319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).