2-pyridin-2-yl-4-(2,2,2-trifluoroethoxy)-6-[(2,3,4-trifluorophenoxy)methyl]pyrimidine

C18H11F6N3O2 — CID 127038403

IUPAC2-pyridin-2-yl-4-(2,2,2-trifluoroethoxy)-6-[(2,3,4-trifluorophenoxy)methyl]pyrimidine
SMILESFc1ccc(OCc2cc(OCC(F)(F)F)nc(-c3ccccn3)n2)c(F)c1F
InChIInChI=1S/C18H11F6N3O2/c19-11-4-5-13(16(21)15(11)20)28-8-10-7-14(29-9-18(22,23)24)27-17(26-10)12-3-1-2-6-25-12/h1-7H,8-9H2
InChIKeyAUAOGLNQKWNYCN-UHFFFAOYSA-N
MW415.29 g/mol
LogP4.48
Rot. Bonds6

About 2-pyridin-2-yl-4-(2,2,2-trifluoroethoxy)-6-[(2,3,4-trifluorophenoxy)methyl]pyrimidine

2-pyridin-2-yl-4-(2,2,2-trifluoroethoxy)-6-[(2,3,4-trifluorophenoxy)methyl]pyrimidine (PubChem CID 127038403) has the molecular formula C18H11F6N3O2 and a molecular weight of 415.29 g/mol. Its IUPAC name is 2-pyridin-2-yl-4-(2,2,2-trifluoroethoxy)-6-[(2,3,4-trifluorophenoxy)methyl]pyrimidine.

Molecular Properties

Compound Name2-pyridin-2-yl-4-(2,2,2-trifluoroethoxy)-6-[(2,3,4-trifluorophenoxy)methyl]pyrimidine
PubChem CID127038403
Molecular FormulaC18H11F6N3O2
Molecular Weight415.29 g/mol
Exact Mass415.08
IUPAC Name2-pyridin-2-yl-4-(2,2,2-trifluoroethoxy)-6-[(2,3,4-trifluorophenoxy)methyl]pyrimidine
SMILESFc1ccc(OCc2cc(OCC(F)(F)F)nc(-c3ccccn3)n2)c(F)c1F
InChIInChI=1S/C18H11F6N3O2/c19-11-4-5-13(16(21)15(11)20)28-8-10-7-14(29-9-18(22,23)24)27-17(26-10)12-3-1-2-6-25-12/h1-7H,8-9H2
InChIKeyAUAOGLNQKWNYCN-UHFFFAOYSA-N
XLogP4.48
TPSA57.13 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.29
LogP ≤ 54.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-pyridin-2-yl-4-(2,2,2-trifluoroethoxy)-6-[(2,3,4-trifluorophenoxy)methyl]pyrimidine?
The IUPAC name of 2-pyridin-2-yl-4-(2,2,2-trifluoroethoxy)-6-[(2,3,4-trifluorophenoxy)methyl]pyrimidine (CID 127038403) is 2-pyridin-2-yl-4-(2,2,2-trifluoroethoxy)-6-[(2,3,4-trifluorophenoxy)methyl]pyrimidine.
What is the SMILES notation for 2-pyridin-2-yl-4-(2,2,2-trifluoroethoxy)-6-[(2,3,4-trifluorophenoxy)methyl]pyrimidine?
The canonical SMILES for 2-pyridin-2-yl-4-(2,2,2-trifluoroethoxy)-6-[(2,3,4-trifluorophenoxy)methyl]pyrimidine is Fc1ccc(OCc2cc(OCC(F)(F)F)nc(-c3ccccn3)n2)c(F)c1F.
What is the InChIKey of 2-pyridin-2-yl-4-(2,2,2-trifluoroethoxy)-6-[(2,3,4-trifluorophenoxy)methyl]pyrimidine?
The InChIKey is AUAOGLNQKWNYCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H11F6N3O2/c19-11-4-5-13(16(21)15(11)20)28-8-10-7-14(29-9-18(22,23)24)27-17(26-10)12-3-1-2-6-25-12/h1-7H,8-9H2.
What are the key properties of 2-pyridin-2-yl-4-(2,2,2-trifluoroethoxy)-6-[(2,3,4-trifluorophenoxy)methyl]pyrimidine?
2-pyridin-2-yl-4-(2,2,2-trifluoroethoxy)-6-[(2,3,4-trifluorophenoxy)methyl]pyrimidine has a molecular weight of 415.29 g/mol, XLogP of 4.48, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-pyridin-2-yl-4-(2,2,2-trifluoroethoxy)-6-[(2,3,4-trifluorophenoxy)methyl]pyrimidine is sourced from PubChem (CID 127038403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).