2-methyl-4-(2,2,3,3,3-pentafluoropropoxy)-1H-pyrimidin-6-one

C8H7F5N2O2 — CID 103241790

IUPAC2-methyl-4-(2,2,3,3,3-pentafluoropropoxy)-1H-pyrimidin-6-one
SMILESCc1nc(OCC(F)(F)C(F)(F)F)cc(=O)[nH]1
InChIInChI=1S/C8H7F5N2O2/c1-4-14-5(16)2-6(15-4)17-3-7(9,10)8(11,12)13/h2H,3H2,1H3,(H,14,15,16)
InChIKeyPWKSOGFWWTWJOB-UHFFFAOYSA-N
MW258.15 g/mol
LogP1.65
Rot. Bonds3

About 2-methyl-4-(2,2,3,3,3-pentafluoropropoxy)-1H-pyrimidin-6-one

2-methyl-4-(2,2,3,3,3-pentafluoropropoxy)-1H-pyrimidin-6-one (PubChem CID 103241790) has the molecular formula C8H7F5N2O2 and a molecular weight of 258.15 g/mol. Its IUPAC name is 2-methyl-4-(2,2,3,3,3-pentafluoropropoxy)-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-methyl-4-(2,2,3,3,3-pentafluoropropoxy)-1H-pyrimidin-6-one
PubChem CID103241790
Molecular FormulaC8H7F5N2O2
Molecular Weight258.15 g/mol
Exact Mass258.04
IUPAC Name2-methyl-4-(2,2,3,3,3-pentafluoropropoxy)-1H-pyrimidin-6-one
SMILESCc1nc(OCC(F)(F)C(F)(F)F)cc(=O)[nH]1
InChIInChI=1S/C8H7F5N2O2/c1-4-14-5(16)2-6(15-4)17-3-7(9,10)8(11,12)13/h2H,3H2,1H3,(H,14,15,16)
InChIKeyPWKSOGFWWTWJOB-UHFFFAOYSA-N
XLogP1.65
TPSA54.98 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.15
LogP ≤ 51.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-4-(2,2,3,3,3-pentafluoropropoxy)-1H-pyrimidin-6-one?
The IUPAC name of 2-methyl-4-(2,2,3,3,3-pentafluoropropoxy)-1H-pyrimidin-6-one (CID 103241790) is 2-methyl-4-(2,2,3,3,3-pentafluoropropoxy)-1H-pyrimidin-6-one.
What is the SMILES notation for 2-methyl-4-(2,2,3,3,3-pentafluoropropoxy)-1H-pyrimidin-6-one?
The canonical SMILES for 2-methyl-4-(2,2,3,3,3-pentafluoropropoxy)-1H-pyrimidin-6-one is Cc1nc(OCC(F)(F)C(F)(F)F)cc(=O)[nH]1.
What is the InChIKey of 2-methyl-4-(2,2,3,3,3-pentafluoropropoxy)-1H-pyrimidin-6-one?
The InChIKey is PWKSOGFWWTWJOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7F5N2O2/c1-4-14-5(16)2-6(15-4)17-3-7(9,10)8(11,12)13/h2H,3H2,1H3,(H,14,15,16).
What are the key properties of 2-methyl-4-(2,2,3,3,3-pentafluoropropoxy)-1H-pyrimidin-6-one?
2-methyl-4-(2,2,3,3,3-pentafluoropropoxy)-1H-pyrimidin-6-one has a molecular weight of 258.15 g/mol, XLogP of 1.65, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-(2,2,3,3,3-pentafluoropropoxy)-1H-pyrimidin-6-one is sourced from PubChem (CID 103241790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).