4-propyl-2-(2,2,2-trifluoroethoxymethyl)-1H-pyrimidin-6-one

C10H13F3N2O2 — CID 136890405

IUPAC4-propyl-2-(2,2,2-trifluoroethoxymethyl)-1H-pyrimidin-6-one
SMILESCCCc1cc(=O)[nH]c(COCC(F)(F)F)n1
InChIInChI=1S/C10H13F3N2O2/c1-2-3-7-4-9(16)15-8(14-7)5-17-6-10(11,12)13/h4H,2-3,5-6H2,1H3,(H,14,15,16)
InChIKeyQQBJQUDPPASVIX-UHFFFAOYSA-N
MW250.22 g/mol
LogP1.80
Rot. Bonds5

About 4-propyl-2-(2,2,2-trifluoroethoxymethyl)-1H-pyrimidin-6-one

4-propyl-2-(2,2,2-trifluoroethoxymethyl)-1H-pyrimidin-6-one (PubChem CID 136890405) has the molecular formula C10H13F3N2O2 and a molecular weight of 250.22 g/mol. Its IUPAC name is 4-propyl-2-(2,2,2-trifluoroethoxymethyl)-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-propyl-2-(2,2,2-trifluoroethoxymethyl)-1H-pyrimidin-6-one
PubChem CID136890405
Molecular FormulaC10H13F3N2O2
Molecular Weight250.22 g/mol
Exact Mass250.09
IUPAC Name4-propyl-2-(2,2,2-trifluoroethoxymethyl)-1H-pyrimidin-6-one
SMILESCCCc1cc(=O)[nH]c(COCC(F)(F)F)n1
InChIInChI=1S/C10H13F3N2O2/c1-2-3-7-4-9(16)15-8(14-7)5-17-6-10(11,12)13/h4H,2-3,5-6H2,1H3,(H,14,15,16)
InChIKeyQQBJQUDPPASVIX-UHFFFAOYSA-N
XLogP1.80
TPSA54.98 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.22
LogP ≤ 51.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-propyl-2-(2,2,2-trifluoroethoxymethyl)-1H-pyrimidin-6-one?
The IUPAC name of 4-propyl-2-(2,2,2-trifluoroethoxymethyl)-1H-pyrimidin-6-one (CID 136890405) is 4-propyl-2-(2,2,2-trifluoroethoxymethyl)-1H-pyrimidin-6-one.
What is the SMILES notation for 4-propyl-2-(2,2,2-trifluoroethoxymethyl)-1H-pyrimidin-6-one?
The canonical SMILES for 4-propyl-2-(2,2,2-trifluoroethoxymethyl)-1H-pyrimidin-6-one is CCCc1cc(=O)[nH]c(COCC(F)(F)F)n1.
What is the InChIKey of 4-propyl-2-(2,2,2-trifluoroethoxymethyl)-1H-pyrimidin-6-one?
The InChIKey is QQBJQUDPPASVIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13F3N2O2/c1-2-3-7-4-9(16)15-8(14-7)5-17-6-10(11,12)13/h4H,2-3,5-6H2,1H3,(H,14,15,16).
What are the key properties of 4-propyl-2-(2,2,2-trifluoroethoxymethyl)-1H-pyrimidin-6-one?
4-propyl-2-(2,2,2-trifluoroethoxymethyl)-1H-pyrimidin-6-one has a molecular weight of 250.22 g/mol, XLogP of 1.80, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-propyl-2-(2,2,2-trifluoroethoxymethyl)-1H-pyrimidin-6-one is sourced from PubChem (CID 136890405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).