4-[(2-chloro-3-pyridinyl)oxy]-6-[4-(trifluoromethyl)phenyl]pyrimidine

C16H9ClF3N3O — CID 58759742

IUPAC4-[(2-chloro-3-pyridinyl)oxy]-6-[4-(trifluoromethyl)phenyl]pyrimidine
SMILESFC(F)(F)c1ccc(-c2cc(Oc3cccnc3Cl)ncn2)cc1
InChIInChI=1S/C16H9ClF3N3O/c17-15-13(2-1-7-21-15)24-14-8-12(22-9-23-14)10-3-5-11(6-4-10)16(18,19)20/h1-9H
InChIKeyKGTBXMMWTUNURN-UHFFFAOYSA-N
MW351.72 g/mol
LogP5.00
Rot. Bonds3

About 4-[(2-chloro-3-pyridinyl)oxy]-6-[4-(trifluoromethyl)phenyl]pyrimidine

4-[(2-chloro-3-pyridinyl)oxy]-6-[4-(trifluoromethyl)phenyl]pyrimidine (PubChem CID 58759742) has the molecular formula C16H9ClF3N3O and a molecular weight of 351.72 g/mol. Its IUPAC name is 4-[(2-chloro-3-pyridinyl)oxy]-6-[4-(trifluoromethyl)phenyl]pyrimidine.

Molecular Properties

Compound Name4-[(2-chloro-3-pyridinyl)oxy]-6-[4-(trifluoromethyl)phenyl]pyrimidine
PubChem CID58759742
Molecular FormulaC16H9ClF3N3O
Molecular Weight351.72 g/mol
Exact Mass351.04
IUPAC Name4-[(2-chloro-3-pyridinyl)oxy]-6-[4-(trifluoromethyl)phenyl]pyrimidine
SMILESFC(F)(F)c1ccc(-c2cc(Oc3cccnc3Cl)ncn2)cc1
InChIInChI=1S/C16H9ClF3N3O/c17-15-13(2-1-7-21-15)24-14-8-12(22-9-23-14)10-3-5-11(6-4-10)16(18,19)20/h1-9H
InChIKeyKGTBXMMWTUNURN-UHFFFAOYSA-N
XLogP5.00
TPSA47.90 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500351.72
LogP ≤ 55.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[(2-chloro-3-pyridinyl)oxy]-6-[4-(trifluoromethyl)phenyl]pyrimidine?
The IUPAC name of 4-[(2-chloro-3-pyridinyl)oxy]-6-[4-(trifluoromethyl)phenyl]pyrimidine (CID 58759742) is 4-[(2-chloro-3-pyridinyl)oxy]-6-[4-(trifluoromethyl)phenyl]pyrimidine.
What is the SMILES notation for 4-[(2-chloro-3-pyridinyl)oxy]-6-[4-(trifluoromethyl)phenyl]pyrimidine?
The canonical SMILES for 4-[(2-chloro-3-pyridinyl)oxy]-6-[4-(trifluoromethyl)phenyl]pyrimidine is FC(F)(F)c1ccc(-c2cc(Oc3cccnc3Cl)ncn2)cc1.
What is the InChIKey of 4-[(2-chloro-3-pyridinyl)oxy]-6-[4-(trifluoromethyl)phenyl]pyrimidine?
The InChIKey is KGTBXMMWTUNURN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H9ClF3N3O/c17-15-13(2-1-7-21-15)24-14-8-12(22-9-23-14)10-3-5-11(6-4-10)16(18,19)20/h1-9H.
What are the key properties of 4-[(2-chloro-3-pyridinyl)oxy]-6-[4-(trifluoromethyl)phenyl]pyrimidine?
4-[(2-chloro-3-pyridinyl)oxy]-6-[4-(trifluoromethyl)phenyl]pyrimidine has a molecular weight of 351.72 g/mol, XLogP of 5.00, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-chloro-3-pyridinyl)oxy]-6-[4-(trifluoromethyl)phenyl]pyrimidine is sourced from PubChem (CID 58759742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).