3-(2,4-dimethoxypyrimidin-5-yl)propyl acetate

C11H16N2O4 — CID 125494010

IUPAC3-(2,4-dimethoxypyrimidin-5-yl)propyl acetate
SMILESCOc1ncc(CCCOC(C)=O)c(OC)n1
InChIInChI=1S/C11H16N2O4/c1-8(14)17-6-4-5-9-7-12-11(16-3)13-10(9)15-2/h7H,4-6H2,1-3H3
InChIKeyWWXAVHHVBPHCIM-UHFFFAOYSA-N
MW240.26 g/mol
LogP0.99
Rot. Bonds6

About 3-(2,4-dimethoxypyrimidin-5-yl)propyl acetate

3-(2,4-dimethoxypyrimidin-5-yl)propyl acetate (PubChem CID 125494010) has the molecular formula C11H16N2O4 and a molecular weight of 240.26 g/mol. Its IUPAC name is 3-(2,4-dimethoxypyrimidin-5-yl)propyl acetate.

Molecular Properties

Compound Name3-(2,4-dimethoxypyrimidin-5-yl)propyl acetate
PubChem CID125494010
Molecular FormulaC11H16N2O4
Molecular Weight240.26 g/mol
Exact Mass240.11
IUPAC Name3-(2,4-dimethoxypyrimidin-5-yl)propyl acetate
SMILESCOc1ncc(CCCOC(C)=O)c(OC)n1
InChIInChI=1S/C11H16N2O4/c1-8(14)17-6-4-5-9-7-12-11(16-3)13-10(9)15-2/h7H,4-6H2,1-3H3
InChIKeyWWXAVHHVBPHCIM-UHFFFAOYSA-N
XLogP0.99
TPSA70.54 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.26
LogP ≤ 50.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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 3-(2,4-dimethoxypyrimidin-5-yl)propyl acetate?
The IUPAC name of 3-(2,4-dimethoxypyrimidin-5-yl)propyl acetate (CID 125494010) is 3-(2,4-dimethoxypyrimidin-5-yl)propyl acetate.
What is the SMILES notation for 3-(2,4-dimethoxypyrimidin-5-yl)propyl acetate?
The canonical SMILES for 3-(2,4-dimethoxypyrimidin-5-yl)propyl acetate is COc1ncc(CCCOC(C)=O)c(OC)n1.
What is the InChIKey of 3-(2,4-dimethoxypyrimidin-5-yl)propyl acetate?
The InChIKey is WWXAVHHVBPHCIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N2O4/c1-8(14)17-6-4-5-9-7-12-11(16-3)13-10(9)15-2/h7H,4-6H2,1-3H3.
What are the key properties of 3-(2,4-dimethoxypyrimidin-5-yl)propyl acetate?
3-(2,4-dimethoxypyrimidin-5-yl)propyl acetate has a molecular weight of 240.26 g/mol, XLogP of 0.99, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,4-dimethoxypyrimidin-5-yl)propyl acetate is sourced from PubChem (CID 125494010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).