methyl 2-(4-chloro-6-oxo-2-pentylpyrimidin-1-yl)acetate

C12H17ClN2O3 — CID 130182653

IUPACmethyl 2-(4-chloro-6-oxo-2-pentylpyrimidin-1-yl)acetate
SMILESCCCCCc1nc(Cl)cc(=O)n1CC(=O)OC
InChIInChI=1S/C12H17ClN2O3/c1-3-4-5-6-10-14-9(13)7-11(16)15(10)8-12(17)18-2/h7H,3-6,8H2,1-2H3
InChIKeyHQKLOTHRORKELH-UHFFFAOYSA-N
MW272.73 g/mol
LogP1.80
Rot. Bonds6

About methyl 2-(4-chloro-6-oxo-2-pentylpyrimidin-1-yl)acetate

methyl 2-(4-chloro-6-oxo-2-pentylpyrimidin-1-yl)acetate (PubChem CID 130182653) has the molecular formula C12H17ClN2O3 and a molecular weight of 272.73 g/mol. Its IUPAC name is methyl 2-(4-chloro-6-oxo-2-pentylpyrimidin-1-yl)acetate.

Molecular Properties

Compound Namemethyl 2-(4-chloro-6-oxo-2-pentylpyrimidin-1-yl)acetate
PubChem CID130182653
Molecular FormulaC12H17ClN2O3
Molecular Weight272.73 g/mol
Exact Mass272.09
IUPAC Namemethyl 2-(4-chloro-6-oxo-2-pentylpyrimidin-1-yl)acetate
SMILESCCCCCc1nc(Cl)cc(=O)n1CC(=O)OC
InChIInChI=1S/C12H17ClN2O3/c1-3-4-5-6-10-14-9(13)7-11(16)15(10)8-12(17)18-2/h7H,3-6,8H2,1-2H3
InChIKeyHQKLOTHRORKELH-UHFFFAOYSA-N
XLogP1.80
TPSA61.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.73
LogP ≤ 51.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 2-(4-chloro-6-oxo-2-pentylpyrimidin-1-yl)acetate?
The IUPAC name of methyl 2-(4-chloro-6-oxo-2-pentylpyrimidin-1-yl)acetate (CID 130182653) is methyl 2-(4-chloro-6-oxo-2-pentylpyrimidin-1-yl)acetate.
What is the SMILES notation for methyl 2-(4-chloro-6-oxo-2-pentylpyrimidin-1-yl)acetate?
The canonical SMILES for methyl 2-(4-chloro-6-oxo-2-pentylpyrimidin-1-yl)acetate is CCCCCc1nc(Cl)cc(=O)n1CC(=O)OC.
What is the InChIKey of methyl 2-(4-chloro-6-oxo-2-pentylpyrimidin-1-yl)acetate?
The InChIKey is HQKLOTHRORKELH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17ClN2O3/c1-3-4-5-6-10-14-9(13)7-11(16)15(10)8-12(17)18-2/h7H,3-6,8H2,1-2H3.
What are the key properties of methyl 2-(4-chloro-6-oxo-2-pentylpyrimidin-1-yl)acetate?
methyl 2-(4-chloro-6-oxo-2-pentylpyrimidin-1-yl)acetate has a molecular weight of 272.73 g/mol, XLogP of 1.80, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(4-chloro-6-oxo-2-pentylpyrimidin-1-yl)acetate is sourced from PubChem (CID 130182653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).