2-methoxy-5-[2-[[6-[6-(3,3,3-trifluoropropoxy)-3-pyridinyl]-2-pyridinyl]methyl]phenyl]pyrimidine

C25H21F3N4O2 — CID 118088049

IUPAC2-methoxy-5-[2-[[6-[6-(3,3,3-trifluoropropoxy)-3-pyridinyl]-2-pyridinyl]methyl]phenyl]pyrimidine
SMILESCOc1ncc(-c2ccccc2Cc2cccc(-c3ccc(OCCC(F)(F)F)nc3)n2)cn1
InChIInChI=1S/C25H21F3N4O2/c1-33-24-30-15-19(16-31-24)21-7-3-2-5-17(21)13-20-6-4-8-22(32-20)18-9-10-23(29-14-18)34-12-11-25(26,27)28/h2-10,14-16H,11-13H2,1H3
InChIKeyGPZUULIGTIQMMT-UHFFFAOYSA-N
MW466.46 g/mol
LogP5.53
Rot. Bonds8

About 2-methoxy-5-[2-[[6-[6-(3,3,3-trifluoropropoxy)-3-pyridinyl]-2-pyridinyl]methyl]phenyl]pyrimidine

2-methoxy-5-[2-[[6-[6-(3,3,3-trifluoropropoxy)-3-pyridinyl]-2-pyridinyl]methyl]phenyl]pyrimidine (PubChem CID 118088049) has the molecular formula C25H21F3N4O2 and a molecular weight of 466.46 g/mol. Its IUPAC name is 2-methoxy-5-[2-[[6-[6-(3,3,3-trifluoropropoxy)-3-pyridinyl]-2-pyridinyl]methyl]phenyl]pyrimidine.

Molecular Properties

Compound Name2-methoxy-5-[2-[[6-[6-(3,3,3-trifluoropropoxy)-3-pyridinyl]-2-pyridinyl]methyl]phenyl]pyrimidine
PubChem CID118088049
Molecular FormulaC25H21F3N4O2
Molecular Weight466.46 g/mol
Exact Mass466.16
IUPAC Name2-methoxy-5-[2-[[6-[6-(3,3,3-trifluoropropoxy)-3-pyridinyl]-2-pyridinyl]methyl]phenyl]pyrimidine
SMILESCOc1ncc(-c2ccccc2Cc2cccc(-c3ccc(OCCC(F)(F)F)nc3)n2)cn1
InChIInChI=1S/C25H21F3N4O2/c1-33-24-30-15-19(16-31-24)21-7-3-2-5-17(21)13-20-6-4-8-22(32-20)18-9-10-23(29-14-18)34-12-11-25(26,27)28/h2-10,14-16H,11-13H2,1H3
InChIKeyGPZUULIGTIQMMT-UHFFFAOYSA-N
XLogP5.53
TPSA70.02 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.46
LogP ≤ 55.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-methoxy-5-[2-[[6-[6-(3,3,3-trifluoropropoxy)-3-pyridinyl]-2-pyridinyl]methyl]phenyl]pyrimidine?
The IUPAC name of 2-methoxy-5-[2-[[6-[6-(3,3,3-trifluoropropoxy)-3-pyridinyl]-2-pyridinyl]methyl]phenyl]pyrimidine (CID 118088049) is 2-methoxy-5-[2-[[6-[6-(3,3,3-trifluoropropoxy)-3-pyridinyl]-2-pyridinyl]methyl]phenyl]pyrimidine.
What is the SMILES notation for 2-methoxy-5-[2-[[6-[6-(3,3,3-trifluoropropoxy)-3-pyridinyl]-2-pyridinyl]methyl]phenyl]pyrimidine?
The canonical SMILES for 2-methoxy-5-[2-[[6-[6-(3,3,3-trifluoropropoxy)-3-pyridinyl]-2-pyridinyl]methyl]phenyl]pyrimidine is COc1ncc(-c2ccccc2Cc2cccc(-c3ccc(OCCC(F)(F)F)nc3)n2)cn1.
What is the InChIKey of 2-methoxy-5-[2-[[6-[6-(3,3,3-trifluoropropoxy)-3-pyridinyl]-2-pyridinyl]methyl]phenyl]pyrimidine?
The InChIKey is GPZUULIGTIQMMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21F3N4O2/c1-33-24-30-15-19(16-31-24)21-7-3-2-5-17(21)13-20-6-4-8-22(32-20)18-9-10-23(29-14-18)34-12-11-25(26,27)28/h2-10,14-16H,11-13H2,1H3.
What are the key properties of 2-methoxy-5-[2-[[6-[6-(3,3,3-trifluoropropoxy)-3-pyridinyl]-2-pyridinyl]methyl]phenyl]pyrimidine?
2-methoxy-5-[2-[[6-[6-(3,3,3-trifluoropropoxy)-3-pyridinyl]-2-pyridinyl]methyl]phenyl]pyrimidine has a molecular weight of 466.46 g/mol, XLogP of 5.53, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-5-[2-[[6-[6-(3,3,3-trifluoropropoxy)-3-pyridinyl]-2-pyridinyl]methyl]phenyl]pyrimidine is sourced from PubChem (CID 118088049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).