(2-methylsulfanyl-4-pentylpyrimidin-5-yl) acetate

C12H18N2O2S — CID 69229485

IUPAC(2-methylsulfanyl-4-pentylpyrimidin-5-yl) acetate
SMILESCCCCCc1nc(SC)ncc1OC(C)=O
InChIInChI=1S/C12H18N2O2S/c1-4-5-6-7-10-11(16-9(2)15)8-13-12(14-10)17-3/h8H,4-7H2,1-3H3
InChIKeyXGQBLLWPHGWVLB-UHFFFAOYSA-N
MW254.35 g/mol
LogP2.86
Rot. Bonds6

About (2-methylsulfanyl-4-pentylpyrimidin-5-yl) acetate

(2-methylsulfanyl-4-pentylpyrimidin-5-yl) acetate (PubChem CID 69229485) has the molecular formula C12H18N2O2S and a molecular weight of 254.35 g/mol. Its IUPAC name is (2-methylsulfanyl-4-pentylpyrimidin-5-yl) acetate.

Molecular Properties

Compound Name(2-methylsulfanyl-4-pentylpyrimidin-5-yl) acetate
PubChem CID69229485
Molecular FormulaC12H18N2O2S
Molecular Weight254.35 g/mol
Exact Mass254.11
IUPAC Name(2-methylsulfanyl-4-pentylpyrimidin-5-yl) acetate
SMILESCCCCCc1nc(SC)ncc1OC(C)=O
InChIInChI=1S/C12H18N2O2S/c1-4-5-6-7-10-11(16-9(2)15)8-13-12(14-10)17-3/h8H,4-7H2,1-3H3
InChIKeyXGQBLLWPHGWVLB-UHFFFAOYSA-N
XLogP2.86
TPSA52.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.35
LogP ≤ 52.86
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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Related Compounds

2-ethyl-8,9-dihydro-7H-oxepino[3,2-d]pyrimidin-6-one
CID 67356471
8,9-dihydro-7H-oxepino[3,2-d]pyrimidin-6-one
CID 67376688
4-Ethylpyrimido[4,5-e][1,3]oxazin-2-one
CID 89317431
Tert-butyl 2-((4-ethyl-2-(methylsulfonyl)pyrimidin-5-yl)oxy)acetate
CID 118095754
Tert-butyl 2-((4-ethyl-2-(methylthio)pyrimidin-5-yl)oxy)acetate
CID 118095825
(4-Tert-butylpyrimidin-5-yl) acetate
CID 165372242
(4-Propan-2-ylpyrimidin-5-yl) acetate
CID 173527978
(4-Ethyl-6-methylpyrimidin-5-yl) acetate
CID 174493857
[2-(Methylamino)-4-propan-2-ylpyrimidin-5-yl] acetate
CID 174547208

Frequently Asked Questions

What is the IUPAC name of (2-methylsulfanyl-4-pentylpyrimidin-5-yl) acetate?
The IUPAC name of (2-methylsulfanyl-4-pentylpyrimidin-5-yl) acetate (CID 69229485) is (2-methylsulfanyl-4-pentylpyrimidin-5-yl) acetate.
What is the SMILES notation for (2-methylsulfanyl-4-pentylpyrimidin-5-yl) acetate?
The canonical SMILES for (2-methylsulfanyl-4-pentylpyrimidin-5-yl) acetate is CCCCCc1nc(SC)ncc1OC(C)=O.
What is the InChIKey of (2-methylsulfanyl-4-pentylpyrimidin-5-yl) acetate?
The InChIKey is XGQBLLWPHGWVLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O2S/c1-4-5-6-7-10-11(16-9(2)15)8-13-12(14-10)17-3/h8H,4-7H2,1-3H3.
What are the key properties of (2-methylsulfanyl-4-pentylpyrimidin-5-yl) acetate?
(2-methylsulfanyl-4-pentylpyrimidin-5-yl) acetate has a molecular weight of 254.35 g/mol, XLogP of 2.86, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-methylsulfanyl-4-pentylpyrimidin-5-yl) acetate is sourced from PubChem (CID 69229485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).