4-(5-propoxy-3-pyridinyl)-6-(trifluoromethyl)-1H-pyrimidin-2-one

C13H12F3N3O2 — CID 106520742

IUPAC4-(5-propoxy-3-pyridinyl)-6-(trifluoromethyl)-1H-pyrimidin-2-one
SMILESCCCOc1cncc(-c2cc(C(F)(F)F)[nH]c(=O)n2)c1
InChIInChI=1S/C13H12F3N3O2/c1-2-3-21-9-4-8(6-17-7-9)10-5-11(13(14,15)16)19-12(20)18-10/h4-7H,2-3H2,1H3,(H,18,19,20)
InChIKeyGIGIQXMETQYFQM-UHFFFAOYSA-N
MW299.25 g/mol
LogP2.64
Rot. Bonds4

About 4-(5-propoxy-3-pyridinyl)-6-(trifluoromethyl)-1H-pyrimidin-2-one

4-(5-propoxy-3-pyridinyl)-6-(trifluoromethyl)-1H-pyrimidin-2-one (PubChem CID 106520742) has the molecular formula C13H12F3N3O2 and a molecular weight of 299.25 g/mol. Its IUPAC name is 4-(5-propoxy-3-pyridinyl)-6-(trifluoromethyl)-1H-pyrimidin-2-one.

Molecular Properties

Compound Name4-(5-propoxy-3-pyridinyl)-6-(trifluoromethyl)-1H-pyrimidin-2-one
PubChem CID106520742
Molecular FormulaC13H12F3N3O2
Molecular Weight299.25 g/mol
Exact Mass299.09
IUPAC Name4-(5-propoxy-3-pyridinyl)-6-(trifluoromethyl)-1H-pyrimidin-2-one
SMILESCCCOc1cncc(-c2cc(C(F)(F)F)[nH]c(=O)n2)c1
InChIInChI=1S/C13H12F3N3O2/c1-2-3-21-9-4-8(6-17-7-9)10-5-11(13(14,15)16)19-12(20)18-10/h4-7H,2-3H2,1H3,(H,18,19,20)
InChIKeyGIGIQXMETQYFQM-UHFFFAOYSA-N
XLogP2.64
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.25
LogP ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(5-propoxy-3-pyridinyl)-6-(trifluoromethyl)-1H-pyrimidin-2-one?
The IUPAC name of 4-(5-propoxy-3-pyridinyl)-6-(trifluoromethyl)-1H-pyrimidin-2-one (CID 106520742) is 4-(5-propoxy-3-pyridinyl)-6-(trifluoromethyl)-1H-pyrimidin-2-one.
What is the SMILES notation for 4-(5-propoxy-3-pyridinyl)-6-(trifluoromethyl)-1H-pyrimidin-2-one?
The canonical SMILES for 4-(5-propoxy-3-pyridinyl)-6-(trifluoromethyl)-1H-pyrimidin-2-one is CCCOc1cncc(-c2cc(C(F)(F)F)[nH]c(=O)n2)c1.
What is the InChIKey of 4-(5-propoxy-3-pyridinyl)-6-(trifluoromethyl)-1H-pyrimidin-2-one?
The InChIKey is GIGIQXMETQYFQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12F3N3O2/c1-2-3-21-9-4-8(6-17-7-9)10-5-11(13(14,15)16)19-12(20)18-10/h4-7H,2-3H2,1H3,(H,18,19,20).
What are the key properties of 4-(5-propoxy-3-pyridinyl)-6-(trifluoromethyl)-1H-pyrimidin-2-one?
4-(5-propoxy-3-pyridinyl)-6-(trifluoromethyl)-1H-pyrimidin-2-one has a molecular weight of 299.25 g/mol, XLogP of 2.64, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-propoxy-3-pyridinyl)-6-(trifluoromethyl)-1H-pyrimidin-2-one is sourced from PubChem (CID 106520742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).