3-methyl-5-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)-1-(oxolan-2-yl)pyrimidine-2,4-dione

C13H11F9N2O3 — CID 164681704

IUPAC3-methyl-5-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)-1-(oxolan-2-yl)pyrimidine-2,4-dione
SMILESCn1c(=O)c(C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)cn(C2CCCO2)c1=O
InChIInChI=1S/C13H11F9N2O3/c1-23-8(25)6(5-24(9(23)26)7-3-2-4-27-7)10(14,15)11(16,17)12(18,19)13(20,21)22/h5,7H,2-4H2,1H3
InChIKeyWNAXPFSFLYTSMP-UHFFFAOYSA-N
MW414.22 g/mol
LogP2.78
Rot. Bonds4

About 3-methyl-5-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)-1-(oxolan-2-yl)pyrimidine-2,4-dione

3-methyl-5-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)-1-(oxolan-2-yl)pyrimidine-2,4-dione (PubChem CID 164681704) has the molecular formula C13H11F9N2O3 and a molecular weight of 414.22 g/mol. Its IUPAC name is 3-methyl-5-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)-1-(oxolan-2-yl)pyrimidine-2,4-dione.

Molecular Properties

Compound Name3-methyl-5-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)-1-(oxolan-2-yl)pyrimidine-2,4-dione
PubChem CID164681704
Molecular FormulaC13H11F9N2O3
Molecular Weight414.22 g/mol
Exact Mass414.06
IUPAC Name3-methyl-5-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)-1-(oxolan-2-yl)pyrimidine-2,4-dione
SMILESCn1c(=O)c(C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)cn(C2CCCO2)c1=O
InChIInChI=1S/C13H11F9N2O3/c1-23-8(25)6(5-24(9(23)26)7-3-2-4-27-7)10(14,15)11(16,17)12(18,19)13(20,21)22/h5,7H,2-4H2,1H3
InChIKeyWNAXPFSFLYTSMP-UHFFFAOYSA-N
XLogP2.78
TPSA53.23 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.22
LogP ≤ 52.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 3-methyl-5-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)-1-(oxolan-2-yl)pyrimidine-2,4-dione?
The IUPAC name of 3-methyl-5-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)-1-(oxolan-2-yl)pyrimidine-2,4-dione (CID 164681704) is 3-methyl-5-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)-1-(oxolan-2-yl)pyrimidine-2,4-dione.
What is the SMILES notation for 3-methyl-5-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)-1-(oxolan-2-yl)pyrimidine-2,4-dione?
The canonical SMILES for 3-methyl-5-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)-1-(oxolan-2-yl)pyrimidine-2,4-dione is Cn1c(=O)c(C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)cn(C2CCCO2)c1=O.
What is the InChIKey of 3-methyl-5-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)-1-(oxolan-2-yl)pyrimidine-2,4-dione?
The InChIKey is WNAXPFSFLYTSMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11F9N2O3/c1-23-8(25)6(5-24(9(23)26)7-3-2-4-27-7)10(14,15)11(16,17)12(18,19)13(20,21)22/h5,7H,2-4H2,1H3.
What are the key properties of 3-methyl-5-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)-1-(oxolan-2-yl)pyrimidine-2,4-dione?
3-methyl-5-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)-1-(oxolan-2-yl)pyrimidine-2,4-dione has a molecular weight of 414.22 g/mol, XLogP of 2.78, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-5-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)-1-(oxolan-2-yl)pyrimidine-2,4-dione is sourced from PubChem (CID 164681704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).