1-[4,6-bis(2,2,2-trifluoroethoxy)pyrimidin-2-yl]-1-methyl-3-[5-(trifluoromethyl)thiophen-2-yl]urea

C15H11F9N4O3S — CID 90141495

IUPAC1-[4,6-bis(2,2,2-trifluoroethoxy)pyrimidin-2-yl]-1-methyl-3-[5-(trifluoromethyl)thiophen-2-yl]urea
SMILESCN(C(=O)Nc1ccc(C(F)(F)F)s1)c1nc(OCC(F)(F)F)cc(OCC(F)(F)F)n1
InChIInChI=1S/C15H11F9N4O3S/c1-28(12(29)27-10-3-2-7(32-10)15(22,23)24)11-25-8(30-5-13(16,17)18)4-9(26-11)31-6-14(19,20)21/h2-4H,5-6H2,1H3,(H,27,29)
InChIKeyZRJGQJVTVRPUPD-UHFFFAOYSA-N
MW498.33 g/mol
LogP5.11
Rot. Bonds6

About 1-[4,6-bis(2,2,2-trifluoroethoxy)pyrimidin-2-yl]-1-methyl-3-[5-(trifluoromethyl)thiophen-2-yl]urea

1-[4,6-bis(2,2,2-trifluoroethoxy)pyrimidin-2-yl]-1-methyl-3-[5-(trifluoromethyl)thiophen-2-yl]urea (PubChem CID 90141495) has the molecular formula C15H11F9N4O3S and a molecular weight of 498.33 g/mol. Its IUPAC name is 1-[4,6-bis(2,2,2-trifluoroethoxy)pyrimidin-2-yl]-1-methyl-3-[5-(trifluoromethyl)thiophen-2-yl]urea.

Molecular Properties

Compound Name1-[4,6-bis(2,2,2-trifluoroethoxy)pyrimidin-2-yl]-1-methyl-3-[5-(trifluoromethyl)thiophen-2-yl]urea
PubChem CID90141495
Molecular FormulaC15H11F9N4O3S
Molecular Weight498.33 g/mol
Exact Mass498.04
IUPAC Name1-[4,6-bis(2,2,2-trifluoroethoxy)pyrimidin-2-yl]-1-methyl-3-[5-(trifluoromethyl)thiophen-2-yl]urea
SMILESCN(C(=O)Nc1ccc(C(F)(F)F)s1)c1nc(OCC(F)(F)F)cc(OCC(F)(F)F)n1
InChIInChI=1S/C15H11F9N4O3S/c1-28(12(29)27-10-3-2-7(32-10)15(22,23)24)11-25-8(30-5-13(16,17)18)4-9(26-11)31-6-14(19,20)21/h2-4H,5-6H2,1H3,(H,27,29)
InChIKeyZRJGQJVTVRPUPD-UHFFFAOYSA-N
XLogP5.11
TPSA76.58 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.33
LogP ≤ 55.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[4,6-bis(2,2,2-trifluoroethoxy)pyrimidin-2-yl]-1-methyl-3-[5-(trifluoromethyl)thiophen-2-yl]urea?
The IUPAC name of 1-[4,6-bis(2,2,2-trifluoroethoxy)pyrimidin-2-yl]-1-methyl-3-[5-(trifluoromethyl)thiophen-2-yl]urea (CID 90141495) is 1-[4,6-bis(2,2,2-trifluoroethoxy)pyrimidin-2-yl]-1-methyl-3-[5-(trifluoromethyl)thiophen-2-yl]urea.
What is the SMILES notation for 1-[4,6-bis(2,2,2-trifluoroethoxy)pyrimidin-2-yl]-1-methyl-3-[5-(trifluoromethyl)thiophen-2-yl]urea?
The canonical SMILES for 1-[4,6-bis(2,2,2-trifluoroethoxy)pyrimidin-2-yl]-1-methyl-3-[5-(trifluoromethyl)thiophen-2-yl]urea is CN(C(=O)Nc1ccc(C(F)(F)F)s1)c1nc(OCC(F)(F)F)cc(OCC(F)(F)F)n1.
What is the InChIKey of 1-[4,6-bis(2,2,2-trifluoroethoxy)pyrimidin-2-yl]-1-methyl-3-[5-(trifluoromethyl)thiophen-2-yl]urea?
The InChIKey is ZRJGQJVTVRPUPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11F9N4O3S/c1-28(12(29)27-10-3-2-7(32-10)15(22,23)24)11-25-8(30-5-13(16,17)18)4-9(26-11)31-6-14(19,20)21/h2-4H,5-6H2,1H3,(H,27,29).
What are the key properties of 1-[4,6-bis(2,2,2-trifluoroethoxy)pyrimidin-2-yl]-1-methyl-3-[5-(trifluoromethyl)thiophen-2-yl]urea?
1-[4,6-bis(2,2,2-trifluoroethoxy)pyrimidin-2-yl]-1-methyl-3-[5-(trifluoromethyl)thiophen-2-yl]urea has a molecular weight of 498.33 g/mol, XLogP of 5.11, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4,6-bis(2,2,2-trifluoroethoxy)pyrimidin-2-yl]-1-methyl-3-[5-(trifluoromethyl)thiophen-2-yl]urea is sourced from PubChem (CID 90141495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).