1-methyl-3-[[2-(2,2,2-trifluoroethoxy)pyrimidin-4-yl]methyl]urea

C9H11F3N4O2 — CID 171623939

IUPAC1-methyl-3-[[2-(2,2,2-trifluoroethoxy)pyrimidin-4-yl]methyl]urea
SMILESCNC(=O)NCc1ccnc(OCC(F)(F)F)n1
InChIInChI=1S/C9H11F3N4O2/c1-13-7(17)15-4-6-2-3-14-8(16-6)18-5-9(10,11)12/h2-3H,4-5H2,1H3,(H2,13,15,17)
InChIKeyDHYLDFIGSCAIQI-UHFFFAOYSA-N
MW264.21 g/mol
LogP0.85
Rot. Bonds4

About 1-methyl-3-[[2-(2,2,2-trifluoroethoxy)pyrimidin-4-yl]methyl]urea

1-methyl-3-[[2-(2,2,2-trifluoroethoxy)pyrimidin-4-yl]methyl]urea (PubChem CID 171623939) has the molecular formula C9H11F3N4O2 and a molecular weight of 264.21 g/mol. Its IUPAC name is 1-methyl-3-[[2-(2,2,2-trifluoroethoxy)pyrimidin-4-yl]methyl]urea.

Molecular Properties

Compound Name1-methyl-3-[[2-(2,2,2-trifluoroethoxy)pyrimidin-4-yl]methyl]urea
PubChem CID171623939
Molecular FormulaC9H11F3N4O2
Molecular Weight264.21 g/mol
Exact Mass264.08
IUPAC Name1-methyl-3-[[2-(2,2,2-trifluoroethoxy)pyrimidin-4-yl]methyl]urea
SMILESCNC(=O)NCc1ccnc(OCC(F)(F)F)n1
InChIInChI=1S/C9H11F3N4O2/c1-13-7(17)15-4-6-2-3-14-8(16-6)18-5-9(10,11)12/h2-3H,4-5H2,1H3,(H2,13,15,17)
InChIKeyDHYLDFIGSCAIQI-UHFFFAOYSA-N
XLogP0.85
TPSA76.14 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.21
LogP ≤ 50.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-3-[[2-(2,2,2-trifluoroethoxy)pyrimidin-4-yl]methyl]urea?
The IUPAC name of 1-methyl-3-[[2-(2,2,2-trifluoroethoxy)pyrimidin-4-yl]methyl]urea (CID 171623939) is 1-methyl-3-[[2-(2,2,2-trifluoroethoxy)pyrimidin-4-yl]methyl]urea.
What is the SMILES notation for 1-methyl-3-[[2-(2,2,2-trifluoroethoxy)pyrimidin-4-yl]methyl]urea?
The canonical SMILES for 1-methyl-3-[[2-(2,2,2-trifluoroethoxy)pyrimidin-4-yl]methyl]urea is CNC(=O)NCc1ccnc(OCC(F)(F)F)n1.
What is the InChIKey of 1-methyl-3-[[2-(2,2,2-trifluoroethoxy)pyrimidin-4-yl]methyl]urea?
The InChIKey is DHYLDFIGSCAIQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11F3N4O2/c1-13-7(17)15-4-6-2-3-14-8(16-6)18-5-9(10,11)12/h2-3H,4-5H2,1H3,(H2,13,15,17).
What are the key properties of 1-methyl-3-[[2-(2,2,2-trifluoroethoxy)pyrimidin-4-yl]methyl]urea?
1-methyl-3-[[2-(2,2,2-trifluoroethoxy)pyrimidin-4-yl]methyl]urea has a molecular weight of 264.21 g/mol, XLogP of 0.85, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-3-[[2-(2,2,2-trifluoroethoxy)pyrimidin-4-yl]methyl]urea is sourced from PubChem (CID 171623939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).