2-(diethoxymethyl)-4-hydroxy-1H-pyrimidin-6-one

C9H14N2O4 — CID 135170966

IUPAC2-(diethoxymethyl)-4-hydroxy-1H-pyrimidin-6-one
SMILESCCOC(OCC)c1nc(O)cc(=O)[nH]1
InChIInChI=1S/C9H14N2O4/c1-3-14-9(15-4-2)8-10-6(12)5-7(13)11-8/h5,9H,3-4H2,1-2H3,(H2,10,11,12,13)
InChIKeyYQVAKEBKMIVTCE-UHFFFAOYSA-N
MW214.22 g/mol
LogP0.55
Rot. Bonds5

About 2-(diethoxymethyl)-4-hydroxy-1H-pyrimidin-6-one

2-(diethoxymethyl)-4-hydroxy-1H-pyrimidin-6-one (PubChem CID 135170966) has the molecular formula C9H14N2O4 and a molecular weight of 214.22 g/mol. Its IUPAC name is 2-(diethoxymethyl)-4-hydroxy-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-(diethoxymethyl)-4-hydroxy-1H-pyrimidin-6-one
PubChem CID135170966
Molecular FormulaC9H14N2O4
Molecular Weight214.22 g/mol
Exact Mass214.10
IUPAC Name2-(diethoxymethyl)-4-hydroxy-1H-pyrimidin-6-one
SMILESCCOC(OCC)c1nc(O)cc(=O)[nH]1
InChIInChI=1S/C9H14N2O4/c1-3-14-9(15-4-2)8-10-6(12)5-7(13)11-8/h5,9H,3-4H2,1-2H3,(H2,10,11,12,13)
InChIKeyYQVAKEBKMIVTCE-UHFFFAOYSA-N
XLogP0.55
TPSA84.44 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.22
LogP ≤ 50.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(diethoxymethyl)-4-hydroxy-1H-pyrimidin-6-one?
The IUPAC name of 2-(diethoxymethyl)-4-hydroxy-1H-pyrimidin-6-one (CID 135170966) is 2-(diethoxymethyl)-4-hydroxy-1H-pyrimidin-6-one.
What is the SMILES notation for 2-(diethoxymethyl)-4-hydroxy-1H-pyrimidin-6-one?
The canonical SMILES for 2-(diethoxymethyl)-4-hydroxy-1H-pyrimidin-6-one is CCOC(OCC)c1nc(O)cc(=O)[nH]1.
What is the InChIKey of 2-(diethoxymethyl)-4-hydroxy-1H-pyrimidin-6-one?
The InChIKey is YQVAKEBKMIVTCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N2O4/c1-3-14-9(15-4-2)8-10-6(12)5-7(13)11-8/h5,9H,3-4H2,1-2H3,(H2,10,11,12,13).
What are the key properties of 2-(diethoxymethyl)-4-hydroxy-1H-pyrimidin-6-one?
2-(diethoxymethyl)-4-hydroxy-1H-pyrimidin-6-one has a molecular weight of 214.22 g/mol, XLogP of 0.55, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(diethoxymethyl)-4-hydroxy-1H-pyrimidin-6-one is sourced from PubChem (CID 135170966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).