1-hexan-2-yl-3-[1-[6-(2,2,2-trifluoroethoxy)pyrimidin-4-yl]ethyl]urea

C15H23F3N4O2 — CID 175464447

IUPAC1-hexan-2-yl-3-[1-[6-(2,2,2-trifluoroethoxy)pyrimidin-4-yl]ethyl]urea
SMILESCCCCC(C)NC(=O)NC(C)c1cc(OCC(F)(F)F)ncn1
InChIInChI=1S/C15H23F3N4O2/c1-4-5-6-10(2)21-14(23)22-11(3)12-7-13(20-9-19-12)24-8-15(16,17)18/h7,9-11H,4-6,8H2,1-3H3,(H2,21,22,23)
InChIKeyLFLJSRDDWRZSFH-UHFFFAOYSA-N
MW348.37 g/mol
LogP3.36
Rot. Bonds8

About 1-hexan-2-yl-3-[1-[6-(2,2,2-trifluoroethoxy)pyrimidin-4-yl]ethyl]urea

1-hexan-2-yl-3-[1-[6-(2,2,2-trifluoroethoxy)pyrimidin-4-yl]ethyl]urea (PubChem CID 175464447) has the molecular formula C15H23F3N4O2 and a molecular weight of 348.37 g/mol. Its IUPAC name is 1-hexan-2-yl-3-[1-[6-(2,2,2-trifluoroethoxy)pyrimidin-4-yl]ethyl]urea.

Molecular Properties

Compound Name1-hexan-2-yl-3-[1-[6-(2,2,2-trifluoroethoxy)pyrimidin-4-yl]ethyl]urea
PubChem CID175464447
Molecular FormulaC15H23F3N4O2
Molecular Weight348.37 g/mol
Exact Mass348.18
IUPAC Name1-hexan-2-yl-3-[1-[6-(2,2,2-trifluoroethoxy)pyrimidin-4-yl]ethyl]urea
SMILESCCCCC(C)NC(=O)NC(C)c1cc(OCC(F)(F)F)ncn1
InChIInChI=1S/C15H23F3N4O2/c1-4-5-6-10(2)21-14(23)22-11(3)12-7-13(20-9-19-12)24-8-15(16,17)18/h7,9-11H,4-6,8H2,1-3H3,(H2,21,22,23)
InChIKeyLFLJSRDDWRZSFH-UHFFFAOYSA-N
XLogP3.36
TPSA76.14 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.37
LogP ≤ 53.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-hexan-2-yl-3-[1-[6-(2,2,2-trifluoroethoxy)pyrimidin-4-yl]ethyl]urea?
The IUPAC name of 1-hexan-2-yl-3-[1-[6-(2,2,2-trifluoroethoxy)pyrimidin-4-yl]ethyl]urea (CID 175464447) is 1-hexan-2-yl-3-[1-[6-(2,2,2-trifluoroethoxy)pyrimidin-4-yl]ethyl]urea.
What is the SMILES notation for 1-hexan-2-yl-3-[1-[6-(2,2,2-trifluoroethoxy)pyrimidin-4-yl]ethyl]urea?
The canonical SMILES for 1-hexan-2-yl-3-[1-[6-(2,2,2-trifluoroethoxy)pyrimidin-4-yl]ethyl]urea is CCCCC(C)NC(=O)NC(C)c1cc(OCC(F)(F)F)ncn1.
What is the InChIKey of 1-hexan-2-yl-3-[1-[6-(2,2,2-trifluoroethoxy)pyrimidin-4-yl]ethyl]urea?
The InChIKey is LFLJSRDDWRZSFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23F3N4O2/c1-4-5-6-10(2)21-14(23)22-11(3)12-7-13(20-9-19-12)24-8-15(16,17)18/h7,9-11H,4-6,8H2,1-3H3,(H2,21,22,23).
What are the key properties of 1-hexan-2-yl-3-[1-[6-(2,2,2-trifluoroethoxy)pyrimidin-4-yl]ethyl]urea?
1-hexan-2-yl-3-[1-[6-(2,2,2-trifluoroethoxy)pyrimidin-4-yl]ethyl]urea has a molecular weight of 348.37 g/mol, XLogP of 3.36, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-hexan-2-yl-3-[1-[6-(2,2,2-trifluoroethoxy)pyrimidin-4-yl]ethyl]urea is sourced from PubChem (CID 175464447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).