ethyl 2-(6-oxo-2-propan-2-yl-1H-pyrimidin-4-yl)acetate

C11H16N2O3 — CID 135850720

IUPACethyl 2-(6-oxo-2-propan-2-yl-1H-pyrimidin-4-yl)acetate
SMILESCCOC(=O)Cc1cc(=O)[nH]c(C(C)C)n1
InChIInChI=1S/C11H16N2O3/c1-4-16-10(15)6-8-5-9(14)13-11(12-8)7(2)3/h5,7H,4,6H2,1-3H3,(H,12,13,14)
InChIKeyQIPGNSZJMQDSBY-UHFFFAOYSA-N
MW224.26 g/mol
LogP1.00
Rot. Bonds4

About ethyl 2-(6-oxo-2-propan-2-yl-1H-pyrimidin-4-yl)acetate

ethyl 2-(6-oxo-2-propan-2-yl-1H-pyrimidin-4-yl)acetate (PubChem CID 135850720) has the molecular formula C11H16N2O3 and a molecular weight of 224.26 g/mol. Its IUPAC name is ethyl 2-(6-oxo-2-propan-2-yl-1H-pyrimidin-4-yl)acetate.

Molecular Properties

Compound Nameethyl 2-(6-oxo-2-propan-2-yl-1H-pyrimidin-4-yl)acetate
PubChem CID135850720
Molecular FormulaC11H16N2O3
Molecular Weight224.26 g/mol
Exact Mass224.12
IUPAC Nameethyl 2-(6-oxo-2-propan-2-yl-1H-pyrimidin-4-yl)acetate
SMILESCCOC(=O)Cc1cc(=O)[nH]c(C(C)C)n1
InChIInChI=1S/C11H16N2O3/c1-4-16-10(15)6-8-5-9(14)13-11(12-8)7(2)3/h5,7H,4,6H2,1-3H3,(H,12,13,14)
InChIKeyQIPGNSZJMQDSBY-UHFFFAOYSA-N
XLogP1.00
TPSA72.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.26
LogP ≤ 51.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-(6-oxo-2-propan-2-yl-1H-pyrimidin-4-yl)acetate?
The IUPAC name of ethyl 2-(6-oxo-2-propan-2-yl-1H-pyrimidin-4-yl)acetate (CID 135850720) is ethyl 2-(6-oxo-2-propan-2-yl-1H-pyrimidin-4-yl)acetate.
What is the SMILES notation for ethyl 2-(6-oxo-2-propan-2-yl-1H-pyrimidin-4-yl)acetate?
The canonical SMILES for ethyl 2-(6-oxo-2-propan-2-yl-1H-pyrimidin-4-yl)acetate is CCOC(=O)Cc1cc(=O)[nH]c(C(C)C)n1.
What is the InChIKey of ethyl 2-(6-oxo-2-propan-2-yl-1H-pyrimidin-4-yl)acetate?
The InChIKey is QIPGNSZJMQDSBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N2O3/c1-4-16-10(15)6-8-5-9(14)13-11(12-8)7(2)3/h5,7H,4,6H2,1-3H3,(H,12,13,14).
What are the key properties of ethyl 2-(6-oxo-2-propan-2-yl-1H-pyrimidin-4-yl)acetate?
ethyl 2-(6-oxo-2-propan-2-yl-1H-pyrimidin-4-yl)acetate has a molecular weight of 224.26 g/mol, XLogP of 1.00, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(6-oxo-2-propan-2-yl-1H-pyrimidin-4-yl)acetate is sourced from PubChem (CID 135850720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).