2-[6-[(1-ethoxy-3-methylpentan-3-yl)oxymethyl]oxan-3-yl]oxy-4-(trifluoromethyl)pyrimidine

C19H29F3N2O4 — CID 176953552

IUPAC2-[6-[(1-ethoxy-3-methylpentan-3-yl)oxymethyl]oxan-3-yl]oxy-4-(trifluoromethyl)pyrimidine
SMILESCCOCCC(C)(CC)OCC1CCC(Oc2nccc(C(F)(F)F)n2)CO1
InChIInChI=1S/C19H29F3N2O4/c1-4-18(3,9-11-25-5-2)27-13-14-6-7-15(12-26-14)28-17-23-10-8-16(24-17)19(20,21)22/h8,10,14-15H,4-7,9,11-13H2,1-3H3
InChIKeyYHNGYBDRCHMDBE-UHFFFAOYSA-N
MW406.45 g/mol
LogP4.03
Rot. Bonds10

About 2-[6-[(1-ethoxy-3-methylpentan-3-yl)oxymethyl]oxan-3-yl]oxy-4-(trifluoromethyl)pyrimidine

2-[6-[(1-ethoxy-3-methylpentan-3-yl)oxymethyl]oxan-3-yl]oxy-4-(trifluoromethyl)pyrimidine (PubChem CID 176953552) has the molecular formula C19H29F3N2O4 and a molecular weight of 406.45 g/mol. Its IUPAC name is 2-[6-[(1-ethoxy-3-methylpentan-3-yl)oxymethyl]oxan-3-yl]oxy-4-(trifluoromethyl)pyrimidine.

Molecular Properties

Compound Name2-[6-[(1-ethoxy-3-methylpentan-3-yl)oxymethyl]oxan-3-yl]oxy-4-(trifluoromethyl)pyrimidine
PubChem CID176953552
Molecular FormulaC19H29F3N2O4
Molecular Weight406.45 g/mol
Exact Mass406.21
IUPAC Name2-[6-[(1-ethoxy-3-methylpentan-3-yl)oxymethyl]oxan-3-yl]oxy-4-(trifluoromethyl)pyrimidine
SMILESCCOCCC(C)(CC)OCC1CCC(Oc2nccc(C(F)(F)F)n2)CO1
InChIInChI=1S/C19H29F3N2O4/c1-4-18(3,9-11-25-5-2)27-13-14-6-7-15(12-26-14)28-17-23-10-8-16(24-17)19(20,21)22/h8,10,14-15H,4-7,9,11-13H2,1-3H3
InChIKeyYHNGYBDRCHMDBE-UHFFFAOYSA-N
XLogP4.03
TPSA62.70 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.45
LogP ≤ 54.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[6-[(1-ethoxy-3-methylpentan-3-yl)oxymethyl]oxan-3-yl]oxy-4-(trifluoromethyl)pyrimidine?
The IUPAC name of 2-[6-[(1-ethoxy-3-methylpentan-3-yl)oxymethyl]oxan-3-yl]oxy-4-(trifluoromethyl)pyrimidine (CID 176953552) is 2-[6-[(1-ethoxy-3-methylpentan-3-yl)oxymethyl]oxan-3-yl]oxy-4-(trifluoromethyl)pyrimidine.
What is the SMILES notation for 2-[6-[(1-ethoxy-3-methylpentan-3-yl)oxymethyl]oxan-3-yl]oxy-4-(trifluoromethyl)pyrimidine?
The canonical SMILES for 2-[6-[(1-ethoxy-3-methylpentan-3-yl)oxymethyl]oxan-3-yl]oxy-4-(trifluoromethyl)pyrimidine is CCOCCC(C)(CC)OCC1CCC(Oc2nccc(C(F)(F)F)n2)CO1.
What is the InChIKey of 2-[6-[(1-ethoxy-3-methylpentan-3-yl)oxymethyl]oxan-3-yl]oxy-4-(trifluoromethyl)pyrimidine?
The InChIKey is YHNGYBDRCHMDBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29F3N2O4/c1-4-18(3,9-11-25-5-2)27-13-14-6-7-15(12-26-14)28-17-23-10-8-16(24-17)19(20,21)22/h8,10,14-15H,4-7,9,11-13H2,1-3H3.
What are the key properties of 2-[6-[(1-ethoxy-3-methylpentan-3-yl)oxymethyl]oxan-3-yl]oxy-4-(trifluoromethyl)pyrimidine?
2-[6-[(1-ethoxy-3-methylpentan-3-yl)oxymethyl]oxan-3-yl]oxy-4-(trifluoromethyl)pyrimidine has a molecular weight of 406.45 g/mol, XLogP of 4.03, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-[(1-ethoxy-3-methylpentan-3-yl)oxymethyl]oxan-3-yl]oxy-4-(trifluoromethyl)pyrimidine is sourced from PubChem (CID 176953552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).