ethyl 6-methyl-2-methylsulfanyl-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyrimidine-5-carboxylate

C16H17F3N2O2S — CID 14097255

IUPACethyl 6-methyl-2-methylsulfanyl-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyrimidine-5-carboxylate
SMILESCCOC(=O)C1=C(C)NC(SC)=NC1c1ccccc1C(F)(F)F
InChIInChI=1S/C16H17F3N2O2S/c1-4-23-14(22)12-9(2)20-15(24-3)21-13(12)10-7-5-6-8-11(10)16(17,18)19/h5-8,13H,4H2,1-3H3,(H,20,21)
InChIKeyHKWBTRNGUFFCKG-UHFFFAOYSA-N
MW358.39 g/mol
LogP3.91
Rot. Bonds3

About ethyl 6-methyl-2-methylsulfanyl-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyrimidine-5-carboxylate

ethyl 6-methyl-2-methylsulfanyl-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyrimidine-5-carboxylate (PubChem CID 14097255) has the molecular formula C16H17F3N2O2S and a molecular weight of 358.39 g/mol. Its IUPAC name is ethyl 6-methyl-2-methylsulfanyl-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 6-methyl-2-methylsulfanyl-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyrimidine-5-carboxylate
PubChem CID14097255
Molecular FormulaC16H17F3N2O2S
Molecular Weight358.39 g/mol
Exact Mass358.10
IUPAC Nameethyl 6-methyl-2-methylsulfanyl-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyrimidine-5-carboxylate
SMILESCCOC(=O)C1=C(C)NC(SC)=NC1c1ccccc1C(F)(F)F
InChIInChI=1S/C16H17F3N2O2S/c1-4-23-14(22)12-9(2)20-15(24-3)21-13(12)10-7-5-6-8-11(10)16(17,18)19/h5-8,13H,4H2,1-3H3,(H,20,21)
InChIKeyHKWBTRNGUFFCKG-UHFFFAOYSA-N
XLogP3.91
TPSA50.69 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.39
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 6-methyl-2-methylsulfanyl-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyrimidine-5-carboxylate?
The IUPAC name of ethyl 6-methyl-2-methylsulfanyl-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyrimidine-5-carboxylate (CID 14097255) is ethyl 6-methyl-2-methylsulfanyl-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 6-methyl-2-methylsulfanyl-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyrimidine-5-carboxylate?
The canonical SMILES for ethyl 6-methyl-2-methylsulfanyl-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyrimidine-5-carboxylate is CCOC(=O)C1=C(C)NC(SC)=NC1c1ccccc1C(F)(F)F.
What is the InChIKey of ethyl 6-methyl-2-methylsulfanyl-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyrimidine-5-carboxylate?
The InChIKey is HKWBTRNGUFFCKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17F3N2O2S/c1-4-23-14(22)12-9(2)20-15(24-3)21-13(12)10-7-5-6-8-11(10)16(17,18)19/h5-8,13H,4H2,1-3H3,(H,20,21).
What are the key properties of ethyl 6-methyl-2-methylsulfanyl-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyrimidine-5-carboxylate?
ethyl 6-methyl-2-methylsulfanyl-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyrimidine-5-carboxylate has a molecular weight of 358.39 g/mol, XLogP of 3.91, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-methyl-2-methylsulfanyl-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyrimidine-5-carboxylate is sourced from PubChem (CID 14097255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).