ethane;1-methyl-5-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)pyrimidine-2,4-dione

C11H11F9N2O2 — CID 178169158

IUPACethane;1-methyl-5-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)pyrimidine-2,4-dione
SMILESCC.Cn1cc(C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)c(=O)[nH]c1=O
InChIInChI=1S/C9H5F9N2O2.C2H6/c1-20-2-3(4(21)19-5(20)22)6(10,11)7(12,13)8(14,15)9(16,17)18;1-2/h2H,1H3,(H,19,21,22);1-2H3
InChIKeyBJDSPWRFYHORSB-UHFFFAOYSA-N
MW374.20 g/mol
LogP3.02
Rot. Bonds3

About ethane;1-methyl-5-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)pyrimidine-2,4-dione

ethane;1-methyl-5-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)pyrimidine-2,4-dione (PubChem CID 178169158) has the molecular formula C11H11F9N2O2 and a molecular weight of 374.20 g/mol. Its IUPAC name is ethane;1-methyl-5-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)pyrimidine-2,4-dione.

Molecular Properties

Compound Nameethane;1-methyl-5-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)pyrimidine-2,4-dione
PubChem CID178169158
Molecular FormulaC11H11F9N2O2
Molecular Weight374.20 g/mol
Exact Mass374.07
IUPAC Nameethane;1-methyl-5-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)pyrimidine-2,4-dione
SMILESCC.Cn1cc(C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)c(=O)[nH]c1=O
InChIInChI=1S/C9H5F9N2O2.C2H6/c1-20-2-3(4(21)19-5(20)22)6(10,11)7(12,13)8(14,15)9(16,17)18;1-2/h2H,1H3,(H,19,21,22);1-2H3
InChIKeyBJDSPWRFYHORSB-UHFFFAOYSA-N
XLogP3.02
TPSA54.86 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.20
LogP ≤ 53.02
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-trifluoromethyl-N-hexyl-2,4-dioxo-pyrimidine-1-carboxamide
CID 71720653
5-Heptafluoropropyluracil
CID 595149
2,4(1H,3H)-Pyrimidinedione, 5-butyl-
CID 94985
5-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)-1H-pyrimidine-2,4-dione
CID 11131320
1-Valeryl-5-fluorouracil
CID 15228502
5-Fluoro-1-heptanoylpyrimidine-2,4-dione
CID 101863556
5-(1,1-Difluoroethyl)-1,3-dimethylpyrimidine-2,4-dione
CID 118332950
1,3-Dimethyl-5-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)pyrimidine-2,4-dione
CID 164681703
5-(3,3,3-trifluoropropyl)-1H-pyrimidine-2,4-dione
CID 310059
Uracil, 5-tridecafluorohexyl-
CID 595148
1,3-Dimethyl-5-(1,1,2,2,2-pentafluoroethyl)pyrimidine-2,4-dione
CID 125479656
5-Butyl-1,3-dimethylpyrimidine-2,4(1H,3H)-dione
CID 13897053

Frequently Asked Questions

What is the IUPAC name of ethane;1-methyl-5-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)pyrimidine-2,4-dione?
The IUPAC name of ethane;1-methyl-5-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)pyrimidine-2,4-dione (CID 178169158) is ethane;1-methyl-5-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)pyrimidine-2,4-dione.
What is the SMILES notation for ethane;1-methyl-5-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)pyrimidine-2,4-dione?
The canonical SMILES for ethane;1-methyl-5-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)pyrimidine-2,4-dione is CC.Cn1cc(C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)c(=O)[nH]c1=O.
What is the InChIKey of ethane;1-methyl-5-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)pyrimidine-2,4-dione?
The InChIKey is BJDSPWRFYHORSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H5F9N2O2.C2H6/c1-20-2-3(4(21)19-5(20)22)6(10,11)7(12,13)8(14,15)9(16,17)18;1-2/h2H,1H3,(H,19,21,22);1-2H3.
What are the key properties of ethane;1-methyl-5-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)pyrimidine-2,4-dione?
ethane;1-methyl-5-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)pyrimidine-2,4-dione has a molecular weight of 374.20 g/mol, XLogP of 3.02, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;1-methyl-5-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)pyrimidine-2,4-dione is sourced from PubChem (CID 178169158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).