1-(4-chlorobutoxy)-5-fluoro-6-methylpyrimidine-2,4-dione

C9H12ClFN2O3 — CID 151222679

IUPAC1-(4-chlorobutoxy)-5-fluoro-6-methylpyrimidine-2,4-dione
SMILESCc1c(F)c(=O)[nH]c(=O)n1OCCCCCl
InChIInChI=1S/C9H12ClFN2O3/c1-6-7(11)8(14)12-9(15)13(6)16-5-3-2-4-10/h2-5H2,1H3,(H,12,14,15)
InChIKeyNMPXBAMJGCGNJI-UHFFFAOYSA-N
MW250.66 g/mol
LogP0.43
Rot. Bonds5

About 1-(4-chlorobutoxy)-5-fluoro-6-methylpyrimidine-2,4-dione

1-(4-chlorobutoxy)-5-fluoro-6-methylpyrimidine-2,4-dione (PubChem CID 151222679) has the molecular formula C9H12ClFN2O3 and a molecular weight of 250.66 g/mol. Its IUPAC name is 1-(4-chlorobutoxy)-5-fluoro-6-methylpyrimidine-2,4-dione.

Molecular Properties

Compound Name1-(4-chlorobutoxy)-5-fluoro-6-methylpyrimidine-2,4-dione
PubChem CID151222679
Molecular FormulaC9H12ClFN2O3
Molecular Weight250.66 g/mol
Exact Mass250.05
IUPAC Name1-(4-chlorobutoxy)-5-fluoro-6-methylpyrimidine-2,4-dione
SMILESCc1c(F)c(=O)[nH]c(=O)n1OCCCCCl
InChIInChI=1S/C9H12ClFN2O3/c1-6-7(11)8(14)12-9(15)13(6)16-5-3-2-4-10/h2-5H2,1H3,(H,12,14,15)
InChIKeyNMPXBAMJGCGNJI-UHFFFAOYSA-N
XLogP0.43
TPSA64.09 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.66
LogP ≤ 50.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorobutoxy)-5-fluoro-6-methylpyrimidine-2,4-dione?
The IUPAC name of 1-(4-chlorobutoxy)-5-fluoro-6-methylpyrimidine-2,4-dione (CID 151222679) is 1-(4-chlorobutoxy)-5-fluoro-6-methylpyrimidine-2,4-dione.
What is the SMILES notation for 1-(4-chlorobutoxy)-5-fluoro-6-methylpyrimidine-2,4-dione?
The canonical SMILES for 1-(4-chlorobutoxy)-5-fluoro-6-methylpyrimidine-2,4-dione is Cc1c(F)c(=O)[nH]c(=O)n1OCCCCCl.
What is the InChIKey of 1-(4-chlorobutoxy)-5-fluoro-6-methylpyrimidine-2,4-dione?
The InChIKey is NMPXBAMJGCGNJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12ClFN2O3/c1-6-7(11)8(14)12-9(15)13(6)16-5-3-2-4-10/h2-5H2,1H3,(H,12,14,15).
What are the key properties of 1-(4-chlorobutoxy)-5-fluoro-6-methylpyrimidine-2,4-dione?
1-(4-chlorobutoxy)-5-fluoro-6-methylpyrimidine-2,4-dione has a molecular weight of 250.66 g/mol, XLogP of 0.43, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorobutoxy)-5-fluoro-6-methylpyrimidine-2,4-dione is sourced from PubChem (CID 151222679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).