1-[2-pyridin-2-yl-6-[(2,3,4-trifluorophenoxy)methyl]pyrimidin-4-yl]azetidin-3-ol

C19H15F3N4O2 — CID 127040723

IUPAC1-[2-pyridin-2-yl-6-[(2,3,4-trifluorophenoxy)methyl]pyrimidin-4-yl]azetidin-3-ol
SMILESOC1CN(c2cc(COc3ccc(F)c(F)c3F)nc(-c3ccccn3)n2)C1
InChIInChI=1S/C19H15F3N4O2/c20-13-4-5-15(18(22)17(13)21)28-10-11-7-16(26-8-12(27)9-26)25-19(24-11)14-3-1-2-6-23-14/h1-7,12,27H,8-10H2
InChIKeyGIRRYIIDAVWQKO-UHFFFAOYSA-N
MW388.35 g/mol
LogP2.72
Rot. Bonds5

About 1-[2-pyridin-2-yl-6-[(2,3,4-trifluorophenoxy)methyl]pyrimidin-4-yl]azetidin-3-ol

1-[2-pyridin-2-yl-6-[(2,3,4-trifluorophenoxy)methyl]pyrimidin-4-yl]azetidin-3-ol (PubChem CID 127040723) has the molecular formula C19H15F3N4O2 and a molecular weight of 388.35 g/mol. Its IUPAC name is 1-[2-pyridin-2-yl-6-[(2,3,4-trifluorophenoxy)methyl]pyrimidin-4-yl]azetidin-3-ol.

Molecular Properties

Compound Name1-[2-pyridin-2-yl-6-[(2,3,4-trifluorophenoxy)methyl]pyrimidin-4-yl]azetidin-3-ol
PubChem CID127040723
Molecular FormulaC19H15F3N4O2
Molecular Weight388.35 g/mol
Exact Mass388.11
IUPAC Name1-[2-pyridin-2-yl-6-[(2,3,4-trifluorophenoxy)methyl]pyrimidin-4-yl]azetidin-3-ol
SMILESOC1CN(c2cc(COc3ccc(F)c(F)c3F)nc(-c3ccccn3)n2)C1
InChIInChI=1S/C19H15F3N4O2/c20-13-4-5-15(18(22)17(13)21)28-10-11-7-16(26-8-12(27)9-26)25-19(24-11)14-3-1-2-6-23-14/h1-7,12,27H,8-10H2
InChIKeyGIRRYIIDAVWQKO-UHFFFAOYSA-N
XLogP2.72
TPSA71.37 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.35
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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 1-[2-pyridin-2-yl-6-[(2,3,4-trifluorophenoxy)methyl]pyrimidin-4-yl]azetidin-3-ol?
The IUPAC name of 1-[2-pyridin-2-yl-6-[(2,3,4-trifluorophenoxy)methyl]pyrimidin-4-yl]azetidin-3-ol (CID 127040723) is 1-[2-pyridin-2-yl-6-[(2,3,4-trifluorophenoxy)methyl]pyrimidin-4-yl]azetidin-3-ol.
What is the SMILES notation for 1-[2-pyridin-2-yl-6-[(2,3,4-trifluorophenoxy)methyl]pyrimidin-4-yl]azetidin-3-ol?
The canonical SMILES for 1-[2-pyridin-2-yl-6-[(2,3,4-trifluorophenoxy)methyl]pyrimidin-4-yl]azetidin-3-ol is OC1CN(c2cc(COc3ccc(F)c(F)c3F)nc(-c3ccccn3)n2)C1.
What is the InChIKey of 1-[2-pyridin-2-yl-6-[(2,3,4-trifluorophenoxy)methyl]pyrimidin-4-yl]azetidin-3-ol?
The InChIKey is GIRRYIIDAVWQKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15F3N4O2/c20-13-4-5-15(18(22)17(13)21)28-10-11-7-16(26-8-12(27)9-26)25-19(24-11)14-3-1-2-6-23-14/h1-7,12,27H,8-10H2.
What are the key properties of 1-[2-pyridin-2-yl-6-[(2,3,4-trifluorophenoxy)methyl]pyrimidin-4-yl]azetidin-3-ol?
1-[2-pyridin-2-yl-6-[(2,3,4-trifluorophenoxy)methyl]pyrimidin-4-yl]azetidin-3-ol has a molecular weight of 388.35 g/mol, XLogP of 2.72, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-pyridin-2-yl-6-[(2,3,4-trifluorophenoxy)methyl]pyrimidin-4-yl]azetidin-3-ol is sourced from PubChem (CID 127040723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).