1-[4-ethyl-6-(2,2,2-trifluoroethoxy)pyrimidin-5-yl]sulfonyl-3-(4-methoxy-6-methyl-1,3,5-triazin-2-yl)urea

C14H16F3N7O5S — CID 67919512

IUPAC1-[4-ethyl-6-(2,2,2-trifluoroethoxy)pyrimidin-5-yl]sulfonyl-3-(4-methoxy-6-methyl-1,3,5-triazin-2-yl)urea
SMILESCCc1ncnc(OCC(F)(F)F)c1S(=O)(=O)NC(=O)Nc1nc(C)nc(OC)n1
InChIInChI=1S/C14H16F3N7O5S/c1-4-8-9(10(19-6-18-8)29-5-14(15,16)17)30(26,27)24-12(25)22-11-20-7(2)21-13(23-11)28-3/h6H,4-5H2,1-3H3,(H2,20,21,22,23,24,25)
InChIKeyAZQBYYLUAIWOEX-UHFFFAOYSA-N
MW451.39 g/mol
LogP0.99
Rot. Bonds7

About 1-[4-ethyl-6-(2,2,2-trifluoroethoxy)pyrimidin-5-yl]sulfonyl-3-(4-methoxy-6-methyl-1,3,5-triazin-2-yl)urea

1-[4-ethyl-6-(2,2,2-trifluoroethoxy)pyrimidin-5-yl]sulfonyl-3-(4-methoxy-6-methyl-1,3,5-triazin-2-yl)urea (PubChem CID 67919512) has the molecular formula C14H16F3N7O5S and a molecular weight of 451.39 g/mol. Its IUPAC name is 1-[4-ethyl-6-(2,2,2-trifluoroethoxy)pyrimidin-5-yl]sulfonyl-3-(4-methoxy-6-methyl-1,3,5-triazin-2-yl)urea.

Molecular Properties

Compound Name1-[4-ethyl-6-(2,2,2-trifluoroethoxy)pyrimidin-5-yl]sulfonyl-3-(4-methoxy-6-methyl-1,3,5-triazin-2-yl)urea
PubChem CID67919512
Molecular FormulaC14H16F3N7O5S
Molecular Weight451.39 g/mol
Exact Mass451.09
IUPAC Name1-[4-ethyl-6-(2,2,2-trifluoroethoxy)pyrimidin-5-yl]sulfonyl-3-(4-methoxy-6-methyl-1,3,5-triazin-2-yl)urea
SMILESCCc1ncnc(OCC(F)(F)F)c1S(=O)(=O)NC(=O)Nc1nc(C)nc(OC)n1
InChIInChI=1S/C14H16F3N7O5S/c1-4-8-9(10(19-6-18-8)29-5-14(15,16)17)30(26,27)24-12(25)22-11-20-7(2)21-13(23-11)28-3/h6H,4-5H2,1-3H3,(H2,20,21,22,23,24,25)
InChIKeyAZQBYYLUAIWOEX-UHFFFAOYSA-N
XLogP0.99
TPSA158.18 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.39
LogP ≤ 50.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 1-[4-ethyl-6-(2,2,2-trifluoroethoxy)pyrimidin-5-yl]sulfonyl-3-(4-methoxy-6-methyl-1,3,5-triazin-2-yl)urea?
The IUPAC name of 1-[4-ethyl-6-(2,2,2-trifluoroethoxy)pyrimidin-5-yl]sulfonyl-3-(4-methoxy-6-methyl-1,3,5-triazin-2-yl)urea (CID 67919512) is 1-[4-ethyl-6-(2,2,2-trifluoroethoxy)pyrimidin-5-yl]sulfonyl-3-(4-methoxy-6-methyl-1,3,5-triazin-2-yl)urea.
What is the SMILES notation for 1-[4-ethyl-6-(2,2,2-trifluoroethoxy)pyrimidin-5-yl]sulfonyl-3-(4-methoxy-6-methyl-1,3,5-triazin-2-yl)urea?
The canonical SMILES for 1-[4-ethyl-6-(2,2,2-trifluoroethoxy)pyrimidin-5-yl]sulfonyl-3-(4-methoxy-6-methyl-1,3,5-triazin-2-yl)urea is CCc1ncnc(OCC(F)(F)F)c1S(=O)(=O)NC(=O)Nc1nc(C)nc(OC)n1.
What is the InChIKey of 1-[4-ethyl-6-(2,2,2-trifluoroethoxy)pyrimidin-5-yl]sulfonyl-3-(4-methoxy-6-methyl-1,3,5-triazin-2-yl)urea?
The InChIKey is AZQBYYLUAIWOEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16F3N7O5S/c1-4-8-9(10(19-6-18-8)29-5-14(15,16)17)30(26,27)24-12(25)22-11-20-7(2)21-13(23-11)28-3/h6H,4-5H2,1-3H3,(H2,20,21,22,23,24,25).
What are the key properties of 1-[4-ethyl-6-(2,2,2-trifluoroethoxy)pyrimidin-5-yl]sulfonyl-3-(4-methoxy-6-methyl-1,3,5-triazin-2-yl)urea?
1-[4-ethyl-6-(2,2,2-trifluoroethoxy)pyrimidin-5-yl]sulfonyl-3-(4-methoxy-6-methyl-1,3,5-triazin-2-yl)urea has a molecular weight of 451.39 g/mol, XLogP of 0.99, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-ethyl-6-(2,2,2-trifluoroethoxy)pyrimidin-5-yl]sulfonyl-3-(4-methoxy-6-methyl-1,3,5-triazin-2-yl)urea is sourced from PubChem (CID 67919512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).