ethyl 2-[4-(2,2,3,3,5,5,6,6-octadeuteriomorpholin-4-yl)-6-oxo-1H-pyrimidin-2-yl]acetate

C12H17N3O4 — CID 136619536

IUPACethyl 2-[4-(2,2,3,3,5,5,6,6-octadeuteriomorpholin-4-yl)-6-oxo-1H-pyrimidin-2-yl]acetate
SMILES[2H]C1([2H])OC([2H])([2H])C([2H])([2H])N(c2cc(=O)[nH]c(CC(=O)OCC)n2)C1([2H])[2H]
InChIInChI=1S/C12H17N3O4/c1-2-19-12(17)7-9-13-10(8-11(16)14-9)15-3-5-18-6-4-15/h8H,2-7H2,1H3,(H,13,14,16)/i3D2,4D2,5D2,6D2
InChIKeyKSZKVHPIAYRXAH-SQUIKQQTSA-N
MW275.33 g/mol
LogP-0.29
Rot. Bonds4

About ethyl 2-[4-(2,2,3,3,5,5,6,6-octadeuteriomorpholin-4-yl)-6-oxo-1H-pyrimidin-2-yl]acetate

ethyl 2-[4-(2,2,3,3,5,5,6,6-octadeuteriomorpholin-4-yl)-6-oxo-1H-pyrimidin-2-yl]acetate (PubChem CID 136619536) has the molecular formula C12H17N3O4 and a molecular weight of 275.33 g/mol. Its IUPAC name is ethyl 2-[4-(2,2,3,3,5,5,6,6-octadeuteriomorpholin-4-yl)-6-oxo-1H-pyrimidin-2-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[4-(2,2,3,3,5,5,6,6-octadeuteriomorpholin-4-yl)-6-oxo-1H-pyrimidin-2-yl]acetate
PubChem CID136619536
Molecular FormulaC12H17N3O4
Molecular Weight275.33 g/mol
Exact Mass275.17
IUPAC Nameethyl 2-[4-(2,2,3,3,5,5,6,6-octadeuteriomorpholin-4-yl)-6-oxo-1H-pyrimidin-2-yl]acetate
SMILES[2H]C1([2H])OC([2H])([2H])C([2H])([2H])N(c2cc(=O)[nH]c(CC(=O)OCC)n2)C1([2H])[2H]
InChIInChI=1S/C12H17N3O4/c1-2-19-12(17)7-9-13-10(8-11(16)14-9)15-3-5-18-6-4-15/h8H,2-7H2,1H3,(H,13,14,16)/i3D2,4D2,5D2,6D2
InChIKeyKSZKVHPIAYRXAH-SQUIKQQTSA-N
XLogP-0.29
TPSA84.52 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.33
LogP ≤ 5-0.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze ethyl 2-[4-(2,2,3,3,5,5,6,6-octadeuteriomorpholin-4-yl)-6-oxo-1H-pyrimidin-2-yl]acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-(2,2,3,3,5,5,6,6-octadeuteriomorpholin-4-yl)-6-oxo-1H-pyrimidin-2-yl]acetate?
The IUPAC name of ethyl 2-[4-(2,2,3,3,5,5,6,6-octadeuteriomorpholin-4-yl)-6-oxo-1H-pyrimidin-2-yl]acetate (CID 136619536) is ethyl 2-[4-(2,2,3,3,5,5,6,6-octadeuteriomorpholin-4-yl)-6-oxo-1H-pyrimidin-2-yl]acetate.
What is the SMILES notation for ethyl 2-[4-(2,2,3,3,5,5,6,6-octadeuteriomorpholin-4-yl)-6-oxo-1H-pyrimidin-2-yl]acetate?
The canonical SMILES for ethyl 2-[4-(2,2,3,3,5,5,6,6-octadeuteriomorpholin-4-yl)-6-oxo-1H-pyrimidin-2-yl]acetate is [2H]C1([2H])OC([2H])([2H])C([2H])([2H])N(c2cc(=O)[nH]c(CC(=O)OCC)n2)C1([2H])[2H].
What is the InChIKey of ethyl 2-[4-(2,2,3,3,5,5,6,6-octadeuteriomorpholin-4-yl)-6-oxo-1H-pyrimidin-2-yl]acetate?
The InChIKey is KSZKVHPIAYRXAH-SQUIKQQTSA-N. The full InChI is InChI=1S/C12H17N3O4/c1-2-19-12(17)7-9-13-10(8-11(16)14-9)15-3-5-18-6-4-15/h8H,2-7H2,1H3,(H,13,14,16)/i3D2,4D2,5D2,6D2.
What are the key properties of ethyl 2-[4-(2,2,3,3,5,5,6,6-octadeuteriomorpholin-4-yl)-6-oxo-1H-pyrimidin-2-yl]acetate?
ethyl 2-[4-(2,2,3,3,5,5,6,6-octadeuteriomorpholin-4-yl)-6-oxo-1H-pyrimidin-2-yl]acetate has a molecular weight of 275.33 g/mol, XLogP of -0.29, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-(2,2,3,3,5,5,6,6-octadeuteriomorpholin-4-yl)-6-oxo-1H-pyrimidin-2-yl]acetate is sourced from PubChem (CID 136619536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).