ethyl butanoate;[(1R)-1-(6-oxo-1H-pyrimidin-2-yl)ethyl] butanoate

C16H26N2O5 — CID 139934750

IUPACethyl butanoate;[(1R)-1-(6-oxo-1H-pyrimidin-2-yl)ethyl] butanoate
SMILESCCCC(=O)OCC.CCCC(=O)O[C@H](C)c1nccc(=O)[nH]1
InChIInChI=1S/C10H14N2O3.C6H12O2/c1-3-4-9(14)15-7(2)10-11-6-5-8(13)12-10;1-3-5-6(7)8-4-2/h5-7H,3-4H2,1-2H3,(H,11,12,13);3-5H2,1-2H3/t7-;/m1./s1
InChIKeyXPSRBXKJAAPQDR-OGFXRTJISA-N
MW326.39 g/mol
LogP2.52
Rot. Bonds7

About ethyl butanoate;[(1R)-1-(6-oxo-1H-pyrimidin-2-yl)ethyl] butanoate

ethyl butanoate;[(1R)-1-(6-oxo-1H-pyrimidin-2-yl)ethyl] butanoate (PubChem CID 139934750) has the molecular formula C16H26N2O5 and a molecular weight of 326.39 g/mol. Its IUPAC name is ethyl butanoate;[(1R)-1-(6-oxo-1H-pyrimidin-2-yl)ethyl] butanoate.

Molecular Properties

Compound Nameethyl butanoate;[(1R)-1-(6-oxo-1H-pyrimidin-2-yl)ethyl] butanoate
PubChem CID139934750
Molecular FormulaC16H26N2O5
Molecular Weight326.39 g/mol
Exact Mass326.18
IUPAC Nameethyl butanoate;[(1R)-1-(6-oxo-1H-pyrimidin-2-yl)ethyl] butanoate
SMILESCCCC(=O)OCC.CCCC(=O)O[C@H](C)c1nccc(=O)[nH]1
InChIInChI=1S/C10H14N2O3.C6H12O2/c1-3-4-9(14)15-7(2)10-11-6-5-8(13)12-10;1-3-5-6(7)8-4-2/h5-7H,3-4H2,1-2H3,(H,11,12,13);3-5H2,1-2H3/t7-;/m1./s1
InChIKeyXPSRBXKJAAPQDR-OGFXRTJISA-N
XLogP2.52
TPSA98.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.39
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(R)-2-(1-Butyryloxy-ethyl)-3H-pyrimidin-4-one
CID 10910803
(R)-2-(1-Acetoxy-ethyl)-3H-pyrimidin-4-one
CID 11105982
2-(1-methoxyethyl)-1H-pyrimidin-6-one
CID 20689207
1-(6-oxo-1H-pyrimidin-2-yl)ethyl acetate
CID 22328641
1-(6-oxo-1H-pyrimidin-2-yl)ethyl butanoate
CID 22328645
1-(s)-(4-Hydroxy-pyrimidin-2-yl)-ethyl butyrate
CID 54317907
Hexanoic acid 4-hydroxy-pyrimidin-2-ylmethyl ester
CID 66992946
Isopropyl 2-(4-hydroxypyrimidin-2-yl)acetate
CID 91042281
ethenyl acetate;[(1R)-1-(6-oxo-1H-pyrimidin-2-yl)ethyl] acetate
CID 139934753
2-(propan-2-yloxymethyl)-1H-pyrimidin-6-one
CID 140930143
butan-2-yl 6-oxo-1H-pyrimidine-2-carboxylate
CID 172999936
propan-2-yl 6-oxo-1H-pyrimidine-2-carboxylate
CID 172999968

Frequently Asked Questions

What is the IUPAC name of ethyl butanoate;[(1R)-1-(6-oxo-1H-pyrimidin-2-yl)ethyl] butanoate?
The IUPAC name of ethyl butanoate;[(1R)-1-(6-oxo-1H-pyrimidin-2-yl)ethyl] butanoate (CID 139934750) is ethyl butanoate;[(1R)-1-(6-oxo-1H-pyrimidin-2-yl)ethyl] butanoate.
What is the SMILES notation for ethyl butanoate;[(1R)-1-(6-oxo-1H-pyrimidin-2-yl)ethyl] butanoate?
The canonical SMILES for ethyl butanoate;[(1R)-1-(6-oxo-1H-pyrimidin-2-yl)ethyl] butanoate is CCCC(=O)OCC.CCCC(=O)O[C@H](C)c1nccc(=O)[nH]1.
What is the InChIKey of ethyl butanoate;[(1R)-1-(6-oxo-1H-pyrimidin-2-yl)ethyl] butanoate?
The InChIKey is XPSRBXKJAAPQDR-OGFXRTJISA-N. The full InChI is InChI=1S/C10H14N2O3.C6H12O2/c1-3-4-9(14)15-7(2)10-11-6-5-8(13)12-10;1-3-5-6(7)8-4-2/h5-7H,3-4H2,1-2H3,(H,11,12,13);3-5H2,1-2H3/t7-;/m1./s1.
What are the key properties of ethyl butanoate;[(1R)-1-(6-oxo-1H-pyrimidin-2-yl)ethyl] butanoate?
ethyl butanoate;[(1R)-1-(6-oxo-1H-pyrimidin-2-yl)ethyl] butanoate has a molecular weight of 326.39 g/mol, XLogP of 2.52, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl butanoate;[(1R)-1-(6-oxo-1H-pyrimidin-2-yl)ethyl] butanoate is sourced from PubChem (CID 139934750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).