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

C9H5F9N2O2 — CID 170517792

IUPAC1-methyl-5-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)pyrimidine-2,4-dione
SMILESCn1cc(C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)c(=O)[nH]c1=O
InChIInChI=1S/C9H5F9N2O2/c1-20-2-3(4(21)19-5(20)22)6(10,11)7(12,13)8(14,15)9(16,17)18/h2H,1H3,(H,19,21,22)
InChIKeyCDFQQLBXVKJSKB-UHFFFAOYSA-N
MW344.13 g/mol
LogP2.00
Rot. Bonds3

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

1-methyl-5-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)pyrimidine-2,4-dione (PubChem CID 170517792) has the molecular formula C9H5F9N2O2 and a molecular weight of 344.13 g/mol. Its IUPAC name is 1-methyl-5-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)pyrimidine-2,4-dione.

Molecular Properties

Compound Name1-methyl-5-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)pyrimidine-2,4-dione
PubChem CID170517792
Molecular FormulaC9H5F9N2O2
Molecular Weight344.13 g/mol
Exact Mass344.02
IUPAC Name1-methyl-5-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)pyrimidine-2,4-dione
SMILESCn1cc(C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)c(=O)[nH]c1=O
InChIInChI=1S/C9H5F9N2O2/c1-20-2-3(4(21)19-5(20)22)6(10,11)7(12,13)8(14,15)9(16,17)18/h2H,1H3,(H,19,21,22)
InChIKeyCDFQQLBXVKJSKB-UHFFFAOYSA-N
XLogP2.00
TPSA54.86 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.13
LogP ≤ 52.00
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 1-methyl-5-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)pyrimidine-2,4-dione?
The IUPAC name of 1-methyl-5-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)pyrimidine-2,4-dione (CID 170517792) is 1-methyl-5-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)pyrimidine-2,4-dione.
What is the SMILES notation for 1-methyl-5-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)pyrimidine-2,4-dione?
The canonical SMILES for 1-methyl-5-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)pyrimidine-2,4-dione is Cn1cc(C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)c(=O)[nH]c1=O.
What is the InChIKey of 1-methyl-5-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)pyrimidine-2,4-dione?
The InChIKey is CDFQQLBXVKJSKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H5F9N2O2/c1-20-2-3(4(21)19-5(20)22)6(10,11)7(12,13)8(14,15)9(16,17)18/h2H,1H3,(H,19,21,22).
What are the key properties of 1-methyl-5-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)pyrimidine-2,4-dione?
1-methyl-5-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)pyrimidine-2,4-dione has a molecular weight of 344.13 g/mol, XLogP of 2.00, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-5-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)pyrimidine-2,4-dione is sourced from PubChem (CID 170517792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).