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

C9H14N2O3 — CID 135741911

IUPAC4-(diethoxymethyl)-1H-pyrimidin-6-one
SMILESCCOC(OCC)c1cc(=O)[nH]cn1
InChIInChI=1S/C9H14N2O3/c1-3-13-9(14-4-2)7-5-8(12)11-6-10-7/h5-6,9H,3-4H2,1-2H3,(H,10,11,12)
InChIKeyXMBUYMQJFXTNDR-UHFFFAOYSA-N
MW198.22 g/mol
LogP0.84
Rot. Bonds5

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

4-(diethoxymethyl)-1H-pyrimidin-6-one (PubChem CID 135741911) has the molecular formula C9H14N2O3 and a molecular weight of 198.22 g/mol. Its IUPAC name is 4-(diethoxymethyl)-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-(diethoxymethyl)-1H-pyrimidin-6-one
PubChem CID135741911
Molecular FormulaC9H14N2O3
Molecular Weight198.22 g/mol
Exact Mass198.10
IUPAC Name4-(diethoxymethyl)-1H-pyrimidin-6-one
SMILESCCOC(OCC)c1cc(=O)[nH]cn1
InChIInChI=1S/C9H14N2O3/c1-3-13-9(14-4-2)7-5-8(12)11-6-10-7/h5-6,9H,3-4H2,1-2H3,(H,10,11,12)
InChIKeyXMBUYMQJFXTNDR-UHFFFAOYSA-N
XLogP0.84
TPSA64.21 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.22
LogP ≤ 50.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 4-(diethoxymethyl)-1H-pyrimidin-6-one?
The IUPAC name of 4-(diethoxymethyl)-1H-pyrimidin-6-one (CID 135741911) is 4-(diethoxymethyl)-1H-pyrimidin-6-one.
What is the SMILES notation for 4-(diethoxymethyl)-1H-pyrimidin-6-one?
The canonical SMILES for 4-(diethoxymethyl)-1H-pyrimidin-6-one is CCOC(OCC)c1cc(=O)[nH]cn1.
What is the InChIKey of 4-(diethoxymethyl)-1H-pyrimidin-6-one?
The InChIKey is XMBUYMQJFXTNDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N2O3/c1-3-13-9(14-4-2)7-5-8(12)11-6-10-7/h5-6,9H,3-4H2,1-2H3,(H,10,11,12).
What are the key properties of 4-(diethoxymethyl)-1H-pyrimidin-6-one?
4-(diethoxymethyl)-1H-pyrimidin-6-one has a molecular weight of 198.22 g/mol, XLogP of 0.84, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(diethoxymethyl)-1H-pyrimidin-6-one is sourced from PubChem (CID 135741911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).