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

C10H13N3O4 — CID 136619537

IUPAC2-[4-(2,2,3,3,5,5,6,6-octadeuteriomorpholin-4-yl)-6-oxo-1H-pyrimidin-2-yl]acetic acid
SMILES[2H]C1([2H])OC([2H])([2H])C([2H])([2H])N(c2cc(=O)[nH]c(CC(=O)O)n2)C1([2H])[2H]
InChIInChI=1S/C10H13N3O4/c14-9-6-8(13-1-3-17-4-2-13)11-7(12-9)5-10(15)16/h6H,1-5H2,(H,15,16)(H,11,12,14)/i1D2,2D2,3D2,4D2
InChIKeyKLCWILCHDGOMES-SVYQBANQSA-N
MW247.28 g/mol
LogP-0.77
Rot. Bonds3

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

2-[4-(2,2,3,3,5,5,6,6-octadeuteriomorpholin-4-yl)-6-oxo-1H-pyrimidin-2-yl]acetic acid (PubChem CID 136619537) has the molecular formula C10H13N3O4 and a molecular weight of 247.28 g/mol. Its IUPAC name is 2-[4-(2,2,3,3,5,5,6,6-octadeuteriomorpholin-4-yl)-6-oxo-1H-pyrimidin-2-yl]acetic acid.

Molecular Properties

Compound Name2-[4-(2,2,3,3,5,5,6,6-octadeuteriomorpholin-4-yl)-6-oxo-1H-pyrimidin-2-yl]acetic acid
PubChem CID136619537
Molecular FormulaC10H13N3O4
Molecular Weight247.28 g/mol
Exact Mass247.14
IUPAC Name2-[4-(2,2,3,3,5,5,6,6-octadeuteriomorpholin-4-yl)-6-oxo-1H-pyrimidin-2-yl]acetic acid
SMILES[2H]C1([2H])OC([2H])([2H])C([2H])([2H])N(c2cc(=O)[nH]c(CC(=O)O)n2)C1([2H])[2H]
InChIInChI=1S/C10H13N3O4/c14-9-6-8(13-1-3-17-4-2-13)11-7(12-9)5-10(15)16/h6H,1-5H2,(H,15,16)(H,11,12,14)/i1D2,2D2,3D2,4D2
InChIKeyKLCWILCHDGOMES-SVYQBANQSA-N
XLogP-0.77
TPSA95.52 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.28
LogP ≤ 5-0.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(2,2,3,3,5,5,6,6-octadeuteriomorpholin-4-yl)-6-oxo-1H-pyrimidin-2-yl]acetic acid?
The IUPAC name of 2-[4-(2,2,3,3,5,5,6,6-octadeuteriomorpholin-4-yl)-6-oxo-1H-pyrimidin-2-yl]acetic acid (CID 136619537) is 2-[4-(2,2,3,3,5,5,6,6-octadeuteriomorpholin-4-yl)-6-oxo-1H-pyrimidin-2-yl]acetic acid.
What is the SMILES notation for 2-[4-(2,2,3,3,5,5,6,6-octadeuteriomorpholin-4-yl)-6-oxo-1H-pyrimidin-2-yl]acetic acid?
The canonical SMILES for 2-[4-(2,2,3,3,5,5,6,6-octadeuteriomorpholin-4-yl)-6-oxo-1H-pyrimidin-2-yl]acetic acid is [2H]C1([2H])OC([2H])([2H])C([2H])([2H])N(c2cc(=O)[nH]c(CC(=O)O)n2)C1([2H])[2H].
What is the InChIKey of 2-[4-(2,2,3,3,5,5,6,6-octadeuteriomorpholin-4-yl)-6-oxo-1H-pyrimidin-2-yl]acetic acid?
The InChIKey is KLCWILCHDGOMES-SVYQBANQSA-N. The full InChI is InChI=1S/C10H13N3O4/c14-9-6-8(13-1-3-17-4-2-13)11-7(12-9)5-10(15)16/h6H,1-5H2,(H,15,16)(H,11,12,14)/i1D2,2D2,3D2,4D2.
What are the key properties of 2-[4-(2,2,3,3,5,5,6,6-octadeuteriomorpholin-4-yl)-6-oxo-1H-pyrimidin-2-yl]acetic acid?
2-[4-(2,2,3,3,5,5,6,6-octadeuteriomorpholin-4-yl)-6-oxo-1H-pyrimidin-2-yl]acetic acid has a molecular weight of 247.28 g/mol, XLogP of -0.77, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2,2,3,3,5,5,6,6-octadeuteriomorpholin-4-yl)-6-oxo-1H-pyrimidin-2-yl]acetic acid is sourced from PubChem (CID 136619537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).