1-(4-chlorobut-2-ynyl)-5-methylpyrimidine-2,4-dione

C9H9ClN2O2 — CID 14408834

IUPAC1-(4-chlorobut-2-ynyl)-5-methylpyrimidine-2,4-dione
SMILESCc1cn(CC#CCCl)c(=O)[nH]c1=O
InChIInChI=1S/C9H9ClN2O2/c1-7-6-12(5-3-2-4-10)9(14)11-8(7)13/h6H,4-5H2,1H3,(H,11,13,14)
InChIKeyFMYIHBLYOVUUQP-UHFFFAOYSA-N
MW212.64 g/mol
LogP0.09
Rot. Bonds1

About 1-(4-chlorobut-2-ynyl)-5-methylpyrimidine-2,4-dione

1-(4-chlorobut-2-ynyl)-5-methylpyrimidine-2,4-dione (PubChem CID 14408834) has the molecular formula C9H9ClN2O2 and a molecular weight of 212.64 g/mol. Its IUPAC name is 1-(4-chlorobut-2-ynyl)-5-methylpyrimidine-2,4-dione.

Molecular Properties

Compound Name1-(4-chlorobut-2-ynyl)-5-methylpyrimidine-2,4-dione
PubChem CID14408834
Molecular FormulaC9H9ClN2O2
Molecular Weight212.64 g/mol
Exact Mass212.04
IUPAC Name1-(4-chlorobut-2-ynyl)-5-methylpyrimidine-2,4-dione
SMILESCc1cn(CC#CCCl)c(=O)[nH]c1=O
InChIInChI=1S/C9H9ClN2O2/c1-7-6-12(5-3-2-4-10)9(14)11-8(7)13/h6H,4-5H2,1H3,(H,11,13,14)
InChIKeyFMYIHBLYOVUUQP-UHFFFAOYSA-N
XLogP0.09
TPSA54.86 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.64
LogP ≤ 50.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorobut-2-ynyl)-5-methylpyrimidine-2,4-dione?
The IUPAC name of 1-(4-chlorobut-2-ynyl)-5-methylpyrimidine-2,4-dione (CID 14408834) is 1-(4-chlorobut-2-ynyl)-5-methylpyrimidine-2,4-dione.
What is the SMILES notation for 1-(4-chlorobut-2-ynyl)-5-methylpyrimidine-2,4-dione?
The canonical SMILES for 1-(4-chlorobut-2-ynyl)-5-methylpyrimidine-2,4-dione is Cc1cn(CC#CCCl)c(=O)[nH]c1=O.
What is the InChIKey of 1-(4-chlorobut-2-ynyl)-5-methylpyrimidine-2,4-dione?
The InChIKey is FMYIHBLYOVUUQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9ClN2O2/c1-7-6-12(5-3-2-4-10)9(14)11-8(7)13/h6H,4-5H2,1H3,(H,11,13,14).
What are the key properties of 1-(4-chlorobut-2-ynyl)-5-methylpyrimidine-2,4-dione?
1-(4-chlorobut-2-ynyl)-5-methylpyrimidine-2,4-dione has a molecular weight of 212.64 g/mol, XLogP of 0.09, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorobut-2-ynyl)-5-methylpyrimidine-2,4-dione is sourced from PubChem (CID 14408834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).