4-methyl-2-pyridin-2-yl-6-[(2,3,5-trifluorophenoxy)methyl]pyrimidine

C17H12F3N3O — CID 127040097

IUPAC4-methyl-2-pyridin-2-yl-6-[(2,3,5-trifluorophenoxy)methyl]pyrimidine
SMILESCc1cc(COc2cc(F)cc(F)c2F)nc(-c2ccccn2)n1
InChIInChI=1S/C17H12F3N3O/c1-10-6-12(23-17(22-10)14-4-2-3-5-21-14)9-24-15-8-11(18)7-13(19)16(15)20/h2-8H,9H2,1H3
InChIKeyVCEHSGSQOFHHAA-UHFFFAOYSA-N
MW331.30 g/mol
LogP3.84
Rot. Bonds4

About 4-methyl-2-pyridin-2-yl-6-[(2,3,5-trifluorophenoxy)methyl]pyrimidine

4-methyl-2-pyridin-2-yl-6-[(2,3,5-trifluorophenoxy)methyl]pyrimidine (PubChem CID 127040097) has the molecular formula C17H12F3N3O and a molecular weight of 331.30 g/mol. Its IUPAC name is 4-methyl-2-pyridin-2-yl-6-[(2,3,5-trifluorophenoxy)methyl]pyrimidine.

Molecular Properties

Compound Name4-methyl-2-pyridin-2-yl-6-[(2,3,5-trifluorophenoxy)methyl]pyrimidine
PubChem CID127040097
Molecular FormulaC17H12F3N3O
Molecular Weight331.30 g/mol
Exact Mass331.09
IUPAC Name4-methyl-2-pyridin-2-yl-6-[(2,3,5-trifluorophenoxy)methyl]pyrimidine
SMILESCc1cc(COc2cc(F)cc(F)c2F)nc(-c2ccccn2)n1
InChIInChI=1S/C17H12F3N3O/c1-10-6-12(23-17(22-10)14-4-2-3-5-21-14)9-24-15-8-11(18)7-13(19)16(15)20/h2-8H,9H2,1H3
InChIKeyVCEHSGSQOFHHAA-UHFFFAOYSA-N
XLogP3.84
TPSA47.90 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.30
LogP ≤ 53.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-2-pyridin-2-yl-6-[(2,3,5-trifluorophenoxy)methyl]pyrimidine?
The IUPAC name of 4-methyl-2-pyridin-2-yl-6-[(2,3,5-trifluorophenoxy)methyl]pyrimidine (CID 127040097) is 4-methyl-2-pyridin-2-yl-6-[(2,3,5-trifluorophenoxy)methyl]pyrimidine.
What is the SMILES notation for 4-methyl-2-pyridin-2-yl-6-[(2,3,5-trifluorophenoxy)methyl]pyrimidine?
The canonical SMILES for 4-methyl-2-pyridin-2-yl-6-[(2,3,5-trifluorophenoxy)methyl]pyrimidine is Cc1cc(COc2cc(F)cc(F)c2F)nc(-c2ccccn2)n1.
What is the InChIKey of 4-methyl-2-pyridin-2-yl-6-[(2,3,5-trifluorophenoxy)methyl]pyrimidine?
The InChIKey is VCEHSGSQOFHHAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12F3N3O/c1-10-6-12(23-17(22-10)14-4-2-3-5-21-14)9-24-15-8-11(18)7-13(19)16(15)20/h2-8H,9H2,1H3.
What are the key properties of 4-methyl-2-pyridin-2-yl-6-[(2,3,5-trifluorophenoxy)methyl]pyrimidine?
4-methyl-2-pyridin-2-yl-6-[(2,3,5-trifluorophenoxy)methyl]pyrimidine has a molecular weight of 331.30 g/mol, XLogP of 3.84, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-2-pyridin-2-yl-6-[(2,3,5-trifluorophenoxy)methyl]pyrimidine is sourced from PubChem (CID 127040097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).