5-fluoro-4-methyl-2-(2,2,3,3-tetrafluoropropoxymethyl)-1H-pyrimidin-6-one

C9H9F5N2O2 — CID 136890426

IUPAC5-fluoro-4-methyl-2-(2,2,3,3-tetrafluoropropoxymethyl)-1H-pyrimidin-6-one
SMILESCc1nc(COCC(F)(F)C(F)F)[nH]c(=O)c1F
InChIInChI=1S/C9H9F5N2O2/c1-4-6(10)7(17)16-5(15-4)2-18-3-9(13,14)8(11)12/h8H,2-3H2,1H3,(H,15,16,17)
InChIKeyNPDMQUQAPVNICZ-UHFFFAOYSA-N
MW272.17 g/mol
LogP1.63
Rot. Bonds5

About 5-fluoro-4-methyl-2-(2,2,3,3-tetrafluoropropoxymethyl)-1H-pyrimidin-6-one

5-fluoro-4-methyl-2-(2,2,3,3-tetrafluoropropoxymethyl)-1H-pyrimidin-6-one (PubChem CID 136890426) has the molecular formula C9H9F5N2O2 and a molecular weight of 272.17 g/mol. Its IUPAC name is 5-fluoro-4-methyl-2-(2,2,3,3-tetrafluoropropoxymethyl)-1H-pyrimidin-6-one.

Molecular Properties

Compound Name5-fluoro-4-methyl-2-(2,2,3,3-tetrafluoropropoxymethyl)-1H-pyrimidin-6-one
PubChem CID136890426
Molecular FormulaC9H9F5N2O2
Molecular Weight272.17 g/mol
Exact Mass272.06
IUPAC Name5-fluoro-4-methyl-2-(2,2,3,3-tetrafluoropropoxymethyl)-1H-pyrimidin-6-one
SMILESCc1nc(COCC(F)(F)C(F)F)[nH]c(=O)c1F
InChIInChI=1S/C9H9F5N2O2/c1-4-6(10)7(17)16-5(15-4)2-18-3-9(13,14)8(11)12/h8H,2-3H2,1H3,(H,15,16,17)
InChIKeyNPDMQUQAPVNICZ-UHFFFAOYSA-N
XLogP1.63
TPSA54.98 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.17
LogP ≤ 51.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-fluoro-2-(methoxymethyl)-4-methyl-1H-pyrimidin-6-one
CID 136228721
2-(1-ethoxyethyl)-5-fluoro-4-methyl-1H-pyrimidin-6-one
CID 136228728
2-(ethoxymethyl)-5-fluoro-4-methyl-1H-pyrimidin-6-one
CID 136228748
5-fluoro-4-methyl-2-(propoxymethyl)-1H-pyrimidin-6-one
CID 136228867
5-fluoro-2-(1-methoxyethyl)-4-methyl-1H-pyrimidin-6-one
CID 136283827
2-[2-(2,2-difluoroethoxy)ethyl]-5-fluoro-4-methyl-1H-pyrimidin-6-one
CID 136842444
5-fluoro-4-methyl-2-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-pyrimidin-6-one
CID 136842445
4-amino-2-(2,2,3,3-tetrafluoropropoxymethyl)-1H-pyrimidin-6-one
CID 136890394
4-amino-5-methyl-2-(2,2,2-trifluoroethoxymethyl)-1H-pyrimidin-6-one
CID 136890395
4-methyl-2-(2,2,3,3-tetrafluoropropoxymethyl)-1H-pyrimidin-6-one
CID 136890402
4-methyl-2-(2,2,2-trifluoroethoxymethyl)-1H-pyrimidin-6-one
CID 136890403
4-propyl-2-(2,2,3,3-tetrafluoropropoxymethyl)-1H-pyrimidin-6-one
CID 136890404

Frequently Asked Questions

What is the IUPAC name of 5-fluoro-4-methyl-2-(2,2,3,3-tetrafluoropropoxymethyl)-1H-pyrimidin-6-one?
The IUPAC name of 5-fluoro-4-methyl-2-(2,2,3,3-tetrafluoropropoxymethyl)-1H-pyrimidin-6-one (CID 136890426) is 5-fluoro-4-methyl-2-(2,2,3,3-tetrafluoropropoxymethyl)-1H-pyrimidin-6-one.
What is the SMILES notation for 5-fluoro-4-methyl-2-(2,2,3,3-tetrafluoropropoxymethyl)-1H-pyrimidin-6-one?
The canonical SMILES for 5-fluoro-4-methyl-2-(2,2,3,3-tetrafluoropropoxymethyl)-1H-pyrimidin-6-one is Cc1nc(COCC(F)(F)C(F)F)[nH]c(=O)c1F.
What is the InChIKey of 5-fluoro-4-methyl-2-(2,2,3,3-tetrafluoropropoxymethyl)-1H-pyrimidin-6-one?
The InChIKey is NPDMQUQAPVNICZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9F5N2O2/c1-4-6(10)7(17)16-5(15-4)2-18-3-9(13,14)8(11)12/h8H,2-3H2,1H3,(H,15,16,17).
What are the key properties of 5-fluoro-4-methyl-2-(2,2,3,3-tetrafluoropropoxymethyl)-1H-pyrimidin-6-one?
5-fluoro-4-methyl-2-(2,2,3,3-tetrafluoropropoxymethyl)-1H-pyrimidin-6-one has a molecular weight of 272.17 g/mol, XLogP of 1.63, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-4-methyl-2-(2,2,3,3-tetrafluoropropoxymethyl)-1H-pyrimidin-6-one is sourced from PubChem (CID 136890426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).