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

C14H9F9N4O3S — CID 86718391

IUPAC1-[4,6-bis(2,2,2-trifluoroethoxy)pyrimidin-2-yl]-3-[5-(trifluoromethyl)thiophen-2-yl]urea
SMILESO=C(Nc1nc(OCC(F)(F)F)cc(OCC(F)(F)F)n1)Nc1ccc(C(F)(F)F)s1
InChIInChI=1S/C14H9F9N4O3S/c15-12(16,17)4-29-7-3-8(30-5-13(18,19)20)25-10(24-7)27-11(28)26-9-2-1-6(31-9)14(21,22)23/h1-3H,4-5H2,(H2,24,25,26,27,28)
InChIKeyZUOZKYNZBBBXCY-UHFFFAOYSA-N
MW484.30 g/mol
LogP5.08
Rot. Bonds6

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

1-[4,6-bis(2,2,2-trifluoroethoxy)pyrimidin-2-yl]-3-[5-(trifluoromethyl)thiophen-2-yl]urea (PubChem CID 86718391) has the molecular formula C14H9F9N4O3S and a molecular weight of 484.30 g/mol. Its IUPAC name is 1-[4,6-bis(2,2,2-trifluoroethoxy)pyrimidin-2-yl]-3-[5-(trifluoromethyl)thiophen-2-yl]urea.

Molecular Properties

Compound Name1-[4,6-bis(2,2,2-trifluoroethoxy)pyrimidin-2-yl]-3-[5-(trifluoromethyl)thiophen-2-yl]urea
PubChem CID86718391
Molecular FormulaC14H9F9N4O3S
Molecular Weight484.30 g/mol
Exact Mass484.03
IUPAC Name1-[4,6-bis(2,2,2-trifluoroethoxy)pyrimidin-2-yl]-3-[5-(trifluoromethyl)thiophen-2-yl]urea
SMILESO=C(Nc1nc(OCC(F)(F)F)cc(OCC(F)(F)F)n1)Nc1ccc(C(F)(F)F)s1
InChIInChI=1S/C14H9F9N4O3S/c15-12(16,17)4-29-7-3-8(30-5-13(18,19)20)25-10(24-7)27-11(28)26-9-2-1-6(31-9)14(21,22)23/h1-3H,4-5H2,(H2,24,25,26,27,28)
InChIKeyZUOZKYNZBBBXCY-UHFFFAOYSA-N
XLogP5.08
TPSA85.37 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.30
LogP ≤ 55.08
H-Bond Donors ≤ 52
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]-3-[5-(trifluoromethyl)thiophen-2-yl]urea?
The IUPAC name of 1-[4,6-bis(2,2,2-trifluoroethoxy)pyrimidin-2-yl]-3-[5-(trifluoromethyl)thiophen-2-yl]urea (CID 86718391) is 1-[4,6-bis(2,2,2-trifluoroethoxy)pyrimidin-2-yl]-3-[5-(trifluoromethyl)thiophen-2-yl]urea.
What is the SMILES notation for 1-[4,6-bis(2,2,2-trifluoroethoxy)pyrimidin-2-yl]-3-[5-(trifluoromethyl)thiophen-2-yl]urea?
The canonical SMILES for 1-[4,6-bis(2,2,2-trifluoroethoxy)pyrimidin-2-yl]-3-[5-(trifluoromethyl)thiophen-2-yl]urea is O=C(Nc1nc(OCC(F)(F)F)cc(OCC(F)(F)F)n1)Nc1ccc(C(F)(F)F)s1.
What is the InChIKey of 1-[4,6-bis(2,2,2-trifluoroethoxy)pyrimidin-2-yl]-3-[5-(trifluoromethyl)thiophen-2-yl]urea?
The InChIKey is ZUOZKYNZBBBXCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9F9N4O3S/c15-12(16,17)4-29-7-3-8(30-5-13(18,19)20)25-10(24-7)27-11(28)26-9-2-1-6(31-9)14(21,22)23/h1-3H,4-5H2,(H2,24,25,26,27,28).
What are the key properties of 1-[4,6-bis(2,2,2-trifluoroethoxy)pyrimidin-2-yl]-3-[5-(trifluoromethyl)thiophen-2-yl]urea?
1-[4,6-bis(2,2,2-trifluoroethoxy)pyrimidin-2-yl]-3-[5-(trifluoromethyl)thiophen-2-yl]urea has a molecular weight of 484.30 g/mol, XLogP of 5.08, 6 rotatable bonds, 2 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]-3-[5-(trifluoromethyl)thiophen-2-yl]urea is sourced from PubChem (CID 86718391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).