2-(2-ethyl-6-oxo-1H-pyrimidin-5-yl)acetic acid;4-oxa-1-azabicyclo[3.1.0]hexane

C12H17N3O4 — CID 88622145

IUPAC2-(2-ethyl-6-oxo-1H-pyrimidin-5-yl)acetic acid;4-oxa-1-azabicyclo[3.1.0]hexane
SMILESC1CN2CC2O1.CCc1ncc(CC(=O)O)c(=O)[nH]1
InChIInChI=1S/C8H10N2O3.C4H7NO/c1-2-6-9-4-5(3-7(11)12)8(13)10-6;1-2-6-4-3-5(1)4/h4H,2-3H2,1H3,(H,11,12)(H,9,10,13);4H,1-3H2
InChIKeyQFLJINUDMNPAPF-UHFFFAOYSA-N
MW267.28 g/mol
LogP-0.38
Rot. Bonds3

About 2-(2-ethyl-6-oxo-1H-pyrimidin-5-yl)acetic acid;4-oxa-1-azabicyclo[3.1.0]hexane

2-(2-ethyl-6-oxo-1H-pyrimidin-5-yl)acetic acid;4-oxa-1-azabicyclo[3.1.0]hexane (PubChem CID 88622145) has the molecular formula C12H17N3O4 and a molecular weight of 267.28 g/mol. Its IUPAC name is 2-(2-ethyl-6-oxo-1H-pyrimidin-5-yl)acetic acid;4-oxa-1-azabicyclo[3.1.0]hexane.

Molecular Properties

Compound Name2-(2-ethyl-6-oxo-1H-pyrimidin-5-yl)acetic acid;4-oxa-1-azabicyclo[3.1.0]hexane
PubChem CID88622145
Molecular FormulaC12H17N3O4
Molecular Weight267.28 g/mol
Exact Mass267.12
IUPAC Name2-(2-ethyl-6-oxo-1H-pyrimidin-5-yl)acetic acid;4-oxa-1-azabicyclo[3.1.0]hexane
SMILESC1CN2CC2O1.CCc1ncc(CC(=O)O)c(=O)[nH]1
InChIInChI=1S/C8H10N2O3.C4H7NO/c1-2-6-9-4-5(3-7(11)12)8(13)10-6;1-2-6-4-3-5(1)4/h4H,2-3H2,1H3,(H,11,12)(H,9,10,13);4H,1-3H2
InChIKeyQFLJINUDMNPAPF-UHFFFAOYSA-N
XLogP-0.38
TPSA95.29 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.28
LogP ≤ 5-0.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(2-ethyl-6-oxo-1H-pyrimidin-5-yl)acetic acid;4-oxa-1-azabicyclo[3.1.0]hexane?
The IUPAC name of 2-(2-ethyl-6-oxo-1H-pyrimidin-5-yl)acetic acid;4-oxa-1-azabicyclo[3.1.0]hexane (CID 88622145) is 2-(2-ethyl-6-oxo-1H-pyrimidin-5-yl)acetic acid;4-oxa-1-azabicyclo[3.1.0]hexane.
What is the SMILES notation for 2-(2-ethyl-6-oxo-1H-pyrimidin-5-yl)acetic acid;4-oxa-1-azabicyclo[3.1.0]hexane?
The canonical SMILES for 2-(2-ethyl-6-oxo-1H-pyrimidin-5-yl)acetic acid;4-oxa-1-azabicyclo[3.1.0]hexane is C1CN2CC2O1.CCc1ncc(CC(=O)O)c(=O)[nH]1.
What is the InChIKey of 2-(2-ethyl-6-oxo-1H-pyrimidin-5-yl)acetic acid;4-oxa-1-azabicyclo[3.1.0]hexane?
The InChIKey is QFLJINUDMNPAPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10N2O3.C4H7NO/c1-2-6-9-4-5(3-7(11)12)8(13)10-6;1-2-6-4-3-5(1)4/h4H,2-3H2,1H3,(H,11,12)(H,9,10,13);4H,1-3H2.
What are the key properties of 2-(2-ethyl-6-oxo-1H-pyrimidin-5-yl)acetic acid;4-oxa-1-azabicyclo[3.1.0]hexane?
2-(2-ethyl-6-oxo-1H-pyrimidin-5-yl)acetic acid;4-oxa-1-azabicyclo[3.1.0]hexane has a molecular weight of 267.28 g/mol, XLogP of -0.38, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-ethyl-6-oxo-1H-pyrimidin-5-yl)acetic acid;4-oxa-1-azabicyclo[3.1.0]hexane is sourced from PubChem (CID 88622145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).