1-(3,3-diethoxypropyl)-4,6-dimethylpyrimidin-2-one

C13H22N2O3 — CID 55250143

IUPAC1-(3,3-diethoxypropyl)-4,6-dimethylpyrimidin-2-one
SMILESCCOC(CCn1c(C)cc(C)nc1=O)OCC
InChIInChI=1S/C13H22N2O3/c1-5-17-12(18-6-2)7-8-15-11(4)9-10(3)14-13(15)16/h9,12H,5-8H2,1-4H3
InChIKeyNDRZFPKEFWEBAT-UHFFFAOYSA-N
MW254.33 g/mol
LogP1.65
Rot. Bonds7

About 1-(3,3-diethoxypropyl)-4,6-dimethylpyrimidin-2-one

1-(3,3-diethoxypropyl)-4,6-dimethylpyrimidin-2-one (PubChem CID 55250143) has the molecular formula C13H22N2O3 and a molecular weight of 254.33 g/mol. Its IUPAC name is 1-(3,3-diethoxypropyl)-4,6-dimethylpyrimidin-2-one.

Molecular Properties

Compound Name1-(3,3-diethoxypropyl)-4,6-dimethylpyrimidin-2-one
PubChem CID55250143
Molecular FormulaC13H22N2O3
Molecular Weight254.33 g/mol
Exact Mass254.16
IUPAC Name1-(3,3-diethoxypropyl)-4,6-dimethylpyrimidin-2-one
SMILESCCOC(CCn1c(C)cc(C)nc1=O)OCC
InChIInChI=1S/C13H22N2O3/c1-5-17-12(18-6-2)7-8-15-11(4)9-10(3)14-13(15)16/h9,12H,5-8H2,1-4H3
InChIKeyNDRZFPKEFWEBAT-UHFFFAOYSA-N
XLogP1.65
TPSA53.35 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.33
LogP ≤ 51.65
H-Bond Donors ≤ 50
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 1-(3,3-diethoxypropyl)-4,6-dimethylpyrimidin-2-one?
The IUPAC name of 1-(3,3-diethoxypropyl)-4,6-dimethylpyrimidin-2-one (CID 55250143) is 1-(3,3-diethoxypropyl)-4,6-dimethylpyrimidin-2-one.
What is the SMILES notation for 1-(3,3-diethoxypropyl)-4,6-dimethylpyrimidin-2-one?
The canonical SMILES for 1-(3,3-diethoxypropyl)-4,6-dimethylpyrimidin-2-one is CCOC(CCn1c(C)cc(C)nc1=O)OCC.
What is the InChIKey of 1-(3,3-diethoxypropyl)-4,6-dimethylpyrimidin-2-one?
The InChIKey is NDRZFPKEFWEBAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N2O3/c1-5-17-12(18-6-2)7-8-15-11(4)9-10(3)14-13(15)16/h9,12H,5-8H2,1-4H3.
What are the key properties of 1-(3,3-diethoxypropyl)-4,6-dimethylpyrimidin-2-one?
1-(3,3-diethoxypropyl)-4,6-dimethylpyrimidin-2-one has a molecular weight of 254.33 g/mol, XLogP of 1.65, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,3-diethoxypropyl)-4,6-dimethylpyrimidin-2-one is sourced from PubChem (CID 55250143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).