propan-2-yl 2-(6-oxo-1H-pyrimidin-2-yl)acetate

C9H12N2O3 — CID 91042281

IUPACpropan-2-yl 2-(6-oxo-1H-pyrimidin-2-yl)acetate
SMILESCC(C)OC(=O)Cc1nccc(=O)[nH]1
InChIInChI=1S/C9H12N2O3/c1-6(2)14-9(13)5-7-10-4-3-8(12)11-7/h3-4,6H,5H2,1-2H3,(H,10,11,12)
InChIKeyGTCLQNJJLFZRLJ-UHFFFAOYSA-N
MW196.21 g/mol
LogP0.26
Rot. Bonds3

About propan-2-yl 2-(6-oxo-1H-pyrimidin-2-yl)acetate

propan-2-yl 2-(6-oxo-1H-pyrimidin-2-yl)acetate (PubChem CID 91042281) has the molecular formula C9H12N2O3 and a molecular weight of 196.21 g/mol. Its IUPAC name is propan-2-yl 2-(6-oxo-1H-pyrimidin-2-yl)acetate.

Molecular Properties

Compound Namepropan-2-yl 2-(6-oxo-1H-pyrimidin-2-yl)acetate
PubChem CID91042281
Molecular FormulaC9H12N2O3
Molecular Weight196.21 g/mol
Exact Mass196.08
IUPAC Namepropan-2-yl 2-(6-oxo-1H-pyrimidin-2-yl)acetate
SMILESCC(C)OC(=O)Cc1nccc(=O)[nH]1
InChIInChI=1S/C9H12N2O3/c1-6(2)14-9(13)5-7-10-4-3-8(12)11-7/h3-4,6H,5H2,1-2H3,(H,10,11,12)
InChIKeyGTCLQNJJLFZRLJ-UHFFFAOYSA-N
XLogP0.26
TPSA72.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.21
LogP ≤ 50.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

Ethyl 2-(4-amino-6-hydroxypyrimidin-2-yl)acetate
CID 135667643
(R)-2-(1-Butyryloxy-ethyl)-3H-pyrimidin-4-one
CID 10910803
(R)-2-(1-Acetoxy-ethyl)-3H-pyrimidin-4-one
CID 11105982
ethyl 3-(6-oxo-1H-pyrimidin-2-yl)propanoate
CID 20213331
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
Ethyl 2-(4-hydroxypyrimidin-2-yl)acetate
CID 133059206
Ethyl 2-(6-chloro-4-oxo-1,4-dihydropyrimidin-2-yl)acetate
CID 136378677
ethyl 2-[4-(diethylamino)-6-oxo-1H-pyrimidin-2-yl]acetate
CID 137045061
ethyl butanoate;[(1R)-1-(6-oxo-1H-pyrimidin-2-yl)ethyl] butanoate
CID 139934750
ethenyl acetate;[(1R)-1-(6-oxo-1H-pyrimidin-2-yl)ethyl] acetate
CID 139934753

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 2-(6-oxo-1H-pyrimidin-2-yl)acetate?
The IUPAC name of propan-2-yl 2-(6-oxo-1H-pyrimidin-2-yl)acetate (CID 91042281) is propan-2-yl 2-(6-oxo-1H-pyrimidin-2-yl)acetate.
What is the SMILES notation for propan-2-yl 2-(6-oxo-1H-pyrimidin-2-yl)acetate?
The canonical SMILES for propan-2-yl 2-(6-oxo-1H-pyrimidin-2-yl)acetate is CC(C)OC(=O)Cc1nccc(=O)[nH]1.
What is the InChIKey of propan-2-yl 2-(6-oxo-1H-pyrimidin-2-yl)acetate?
The InChIKey is GTCLQNJJLFZRLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N2O3/c1-6(2)14-9(13)5-7-10-4-3-8(12)11-7/h3-4,6H,5H2,1-2H3,(H,10,11,12).
What are the key properties of propan-2-yl 2-(6-oxo-1H-pyrimidin-2-yl)acetate?
propan-2-yl 2-(6-oxo-1H-pyrimidin-2-yl)acetate has a molecular weight of 196.21 g/mol, XLogP of 0.26, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 2-(6-oxo-1H-pyrimidin-2-yl)acetate is sourced from PubChem (CID 91042281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).