1-(1,3-benzodioxol-5-yl)-2-(1-methyl-5,6-dihydro-4H-pyrimidin-2-yl)ethanone

C14H16N2O3 — CID 10083950

IUPAC1-(1,3-benzodioxol-5-yl)-2-(1-methyl-5,6-dihydro-4H-pyrimidin-2-yl)ethanone
SMILESCN1CCCN=C1CC(=O)c1ccc2c(c1)OCO2
InChIInChI=1S/C14H16N2O3/c1-16-6-2-5-15-14(16)8-11(17)10-3-4-12-13(7-10)19-9-18-12/h3-4,7H,2,5-6,8-9H2,1H3
InChIKeyYDEMNQRQZPMBGH-UHFFFAOYSA-N
MW260.29 g/mol
LogP1.72
Rot. Bonds3

About 1-(1,3-benzodioxol-5-yl)-2-(1-methyl-5,6-dihydro-4H-pyrimidin-2-yl)ethanone

1-(1,3-benzodioxol-5-yl)-2-(1-methyl-5,6-dihydro-4H-pyrimidin-2-yl)ethanone (PubChem CID 10083950) has the molecular formula C14H16N2O3 and a molecular weight of 260.29 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-yl)-2-(1-methyl-5,6-dihydro-4H-pyrimidin-2-yl)ethanone.

Molecular Properties

Compound Name1-(1,3-benzodioxol-5-yl)-2-(1-methyl-5,6-dihydro-4H-pyrimidin-2-yl)ethanone
PubChem CID10083950
Molecular FormulaC14H16N2O3
Molecular Weight260.29 g/mol
Exact Mass260.12
IUPAC Name1-(1,3-benzodioxol-5-yl)-2-(1-methyl-5,6-dihydro-4H-pyrimidin-2-yl)ethanone
SMILESCN1CCCN=C1CC(=O)c1ccc2c(c1)OCO2
InChIInChI=1S/C14H16N2O3/c1-16-6-2-5-15-14(16)8-11(17)10-3-4-12-13(7-10)19-9-18-12/h3-4,7H,2,5-6,8-9H2,1H3
InChIKeyYDEMNQRQZPMBGH-UHFFFAOYSA-N
XLogP1.72
TPSA51.13 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.29
LogP ≤ 51.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 1-(1,3-benzodioxol-5-yl)-2-(1-methyl-5,6-dihydro-4H-pyrimidin-2-yl)ethanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(3-hydroxyphenyl)-2-(1-methyl-5,6-dihydro-4H-pyrimidin-2-yl)ethanone
CID 10353881
1-(2-hydroxyphenyl)-2-(1-methyl-5,6-dihydro-4H-pyrimidin-2-yl)ethanone
CID 10466479
1-(1,3-benzodioxol-5-yl)-2-pyrazol-1-ylethanone
CID 43798084
1-(1,3-benzodioxol-5-yl)-2-(ethylamino)ethanone
CID 82112937
1-(1,3-benzodioxol-5-yl)-4-methylpentane-1,3-dione
CID 63319607
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(1-methylpyrazol-4-yl)ethanone
CID 114965179
1-(1,3-benzodioxol-5-yl)-2-(6-methyl-2-pyridinyl)ethanone
CID 68885000
1-(1,3-benzodioxol-5-yl)-3-(propan-2-ylamino)propan-1-one
CID 94262548
1-(1,3-benzodioxol-5-yl)-2-(3-ethylpentan-3-ylamino)ethanone
CID 143294185
1,3-benzodioxol-5-yl-(4-ethylpiperazin-1-yl)methanone
CID 798684
1-(1,3-benzodioxol-5-yl)-2-(3,3,4-trimethylpiperazin-1-yl)ethanone
CID 63635151
ethyl 4-[2-(1,3-benzodioxol-5-yl)-2-oxoethyl]piperazine-1-carboxylate
CID 110368868

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzodioxol-5-yl)-2-(1-methyl-5,6-dihydro-4H-pyrimidin-2-yl)ethanone?
The IUPAC name of 1-(1,3-benzodioxol-5-yl)-2-(1-methyl-5,6-dihydro-4H-pyrimidin-2-yl)ethanone (CID 10083950) is 1-(1,3-benzodioxol-5-yl)-2-(1-methyl-5,6-dihydro-4H-pyrimidin-2-yl)ethanone.
What is the SMILES notation for 1-(1,3-benzodioxol-5-yl)-2-(1-methyl-5,6-dihydro-4H-pyrimidin-2-yl)ethanone?
The canonical SMILES for 1-(1,3-benzodioxol-5-yl)-2-(1-methyl-5,6-dihydro-4H-pyrimidin-2-yl)ethanone is CN1CCCN=C1CC(=O)c1ccc2c(c1)OCO2.
What is the InChIKey of 1-(1,3-benzodioxol-5-yl)-2-(1-methyl-5,6-dihydro-4H-pyrimidin-2-yl)ethanone?
The InChIKey is YDEMNQRQZPMBGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O3/c1-16-6-2-5-15-14(16)8-11(17)10-3-4-12-13(7-10)19-9-18-12/h3-4,7H,2,5-6,8-9H2,1H3.
What are the key properties of 1-(1,3-benzodioxol-5-yl)-2-(1-methyl-5,6-dihydro-4H-pyrimidin-2-yl)ethanone?
1-(1,3-benzodioxol-5-yl)-2-(1-methyl-5,6-dihydro-4H-pyrimidin-2-yl)ethanone has a molecular weight of 260.29 g/mol, XLogP of 1.72, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-benzodioxol-5-yl)-2-(1-methyl-5,6-dihydro-4H-pyrimidin-2-yl)ethanone is sourced from PubChem (CID 10083950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).