6-(1,1,2,2,3,3,3-heptafluoropropyl)-3-methyl-1H-pyrimidine-2,4-dione

C8H5F7N2O2 — CID 138756358

IUPAC6-(1,1,2,2,3,3,3-heptafluoropropyl)-3-methyl-1H-pyrimidine-2,4-dione
SMILESCn1c(=O)cc(C(F)(F)C(F)(F)C(F)(F)F)[nH]c1=O
InChIInChI=1S/C8H5F7N2O2/c1-17-4(18)2-3(16-5(17)19)6(9,10)7(11,12)8(13,14)15/h2H,1H3,(H,16,19)
InChIKeyHIBAJSSUTKDYED-UHFFFAOYSA-N
MW294.13 g/mol
LogP1.36
Rot. Bonds2

About 6-(1,1,2,2,3,3,3-heptafluoropropyl)-3-methyl-1H-pyrimidine-2,4-dione

6-(1,1,2,2,3,3,3-heptafluoropropyl)-3-methyl-1H-pyrimidine-2,4-dione (PubChem CID 138756358) has the molecular formula C8H5F7N2O2 and a molecular weight of 294.13 g/mol. Its IUPAC name is 6-(1,1,2,2,3,3,3-heptafluoropropyl)-3-methyl-1H-pyrimidine-2,4-dione.

Molecular Properties

Compound Name6-(1,1,2,2,3,3,3-heptafluoropropyl)-3-methyl-1H-pyrimidine-2,4-dione
PubChem CID138756358
Molecular FormulaC8H5F7N2O2
Molecular Weight294.13 g/mol
Exact Mass294.02
IUPAC Name6-(1,1,2,2,3,3,3-heptafluoropropyl)-3-methyl-1H-pyrimidine-2,4-dione
SMILESCn1c(=O)cc(C(F)(F)C(F)(F)C(F)(F)F)[nH]c1=O
InChIInChI=1S/C8H5F7N2O2/c1-17-4(18)2-3(16-5(17)19)6(9,10)7(11,12)8(13,14)15/h2H,1H3,(H,16,19)
InChIKeyHIBAJSSUTKDYED-UHFFFAOYSA-N
XLogP1.36
TPSA54.86 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.13
LogP ≤ 51.36
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

3-n-Butyl-6-(trifluoromethyl)uracil
CID 21824418
3-Methyl-6-(trifluoromethyl)uracil
CID 21824424
6-(3-amino-3-fluoropropyl)-3-propyl-1H-pyrimidine-2,4-dione
CID 67562026
6-(1,1-difluoroethyl)-1H-pyrimidine-2,4-dione
CID 129278767
ethane;3-methyl-6-(trifluoromethyl)-1H-pyrimidine-2,4-dione
CID 141916698
1-[[2-Fluoro-6-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]methyl]-6-methylpyrimidine-2,4-dione
CID 156801042
6-(1,1-Difluoroethyl)-1-methylpyrimidine-2,4-dione
CID 166473593
5,5-Difluoro-6,7-dihydropyrrolo[1,2-c]pyrimidine-1,3-dione
CID 172258038
2-Ethyl-5,5-difluoro-6,9-dihydropyrimido[1,6-a]azepine-1,3-dione
CID 11514253
6-(1,1-difluorobut-3-enyl)-3-ethyl-1H-pyrimidine-2,4-dione
CID 11557671
6-(1,1-Difluorobut-3-enyl)-3-ethyl-1-prop-2-enylpyrimidine-2,4-dione
CID 11687646
6-(1,1,2,2,2-pentafluoroethyl)-3-propan-2-yl-1H-pyrimidine-2,4-dione
CID 117063772

Frequently Asked Questions

What is the IUPAC name of 6-(1,1,2,2,3,3,3-heptafluoropropyl)-3-methyl-1H-pyrimidine-2,4-dione?
The IUPAC name of 6-(1,1,2,2,3,3,3-heptafluoropropyl)-3-methyl-1H-pyrimidine-2,4-dione (CID 138756358) is 6-(1,1,2,2,3,3,3-heptafluoropropyl)-3-methyl-1H-pyrimidine-2,4-dione.
What is the SMILES notation for 6-(1,1,2,2,3,3,3-heptafluoropropyl)-3-methyl-1H-pyrimidine-2,4-dione?
The canonical SMILES for 6-(1,1,2,2,3,3,3-heptafluoropropyl)-3-methyl-1H-pyrimidine-2,4-dione is Cn1c(=O)cc(C(F)(F)C(F)(F)C(F)(F)F)[nH]c1=O.
What is the InChIKey of 6-(1,1,2,2,3,3,3-heptafluoropropyl)-3-methyl-1H-pyrimidine-2,4-dione?
The InChIKey is HIBAJSSUTKDYED-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5F7N2O2/c1-17-4(18)2-3(16-5(17)19)6(9,10)7(11,12)8(13,14)15/h2H,1H3,(H,16,19).
What are the key properties of 6-(1,1,2,2,3,3,3-heptafluoropropyl)-3-methyl-1H-pyrimidine-2,4-dione?
6-(1,1,2,2,3,3,3-heptafluoropropyl)-3-methyl-1H-pyrimidine-2,4-dione has a molecular weight of 294.13 g/mol, XLogP of 1.36, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(1,1,2,2,3,3,3-heptafluoropropyl)-3-methyl-1H-pyrimidine-2,4-dione is sourced from PubChem (CID 138756358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).