6-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(methoxymethyl)-1H-pyrimidine-4-thione

C14H14N2O3S — CID 106515269

IUPAC6-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(methoxymethyl)-1H-pyrimidine-4-thione
SMILESCOCc1nc(=S)cc(-c2ccc3c(c2)OCCO3)[nH]1
InChIInChI=1S/C14H14N2O3S/c1-17-8-13-15-10(7-14(20)16-13)9-2-3-11-12(6-9)19-5-4-18-11/h2-3,6-7H,4-5,8H2,1H3,(H,15,16,20)
InChIKeySNJMHOZERZUGGI-UHFFFAOYSA-N
MW290.34 g/mol
LogP2.72
Rot. Bonds3

About 6-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(methoxymethyl)-1H-pyrimidine-4-thione

6-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(methoxymethyl)-1H-pyrimidine-4-thione (PubChem CID 106515269) has the molecular formula C14H14N2O3S and a molecular weight of 290.34 g/mol. Its IUPAC name is 6-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(methoxymethyl)-1H-pyrimidine-4-thione.

Molecular Properties

Compound Name6-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(methoxymethyl)-1H-pyrimidine-4-thione
PubChem CID106515269
Molecular FormulaC14H14N2O3S
Molecular Weight290.34 g/mol
Exact Mass290.07
IUPAC Name6-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(methoxymethyl)-1H-pyrimidine-4-thione
SMILESCOCc1nc(=S)cc(-c2ccc3c(c2)OCCO3)[nH]1
InChIInChI=1S/C14H14N2O3S/c1-17-8-13-15-10(7-14(20)16-13)9-2-3-11-12(6-9)19-5-4-18-11/h2-3,6-7H,4-5,8H2,1H3,(H,15,16,20)
InChIKeySNJMHOZERZUGGI-UHFFFAOYSA-N
XLogP2.72
TPSA56.37 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.34
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

6-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-ethyl-1H-pyrimidine-4-thione
CID 106515251
2-(methoxymethyl)-6-naphthalen-2-yl-1H-pyrimidine-4-thione
CID 106514869
6-(4-ethoxyphenyl)-2-(methoxymethyl)-1H-pyrimidine-4-thione
CID 106514276
2-(methoxymethyl)-6-(5-methylthiophen-3-yl)-1H-pyrimidine-4-thione
CID 106518568
6-(1,3-benzodioxol-5-ylmethylamino)-2-(methoxymethyl)-1H-pyrimidine-4-thione
CID 82457476
2-(methoxymethyl)-6-(3-nitrophenyl)-1H-pyrimidine-4-thione
CID 106515751
6-(5-fluoro-3-pyridinyl)-2-(methoxymethyl)-1H-pyrimidine-4-thione
CID 106515818
1-[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1H-imidazol-2-yl]-N-methylmethanamine
CID 43651418
6-(2,3-dihydro-1,4-benzodioxin-6-yl)-1H-pyrazine-2-thione
CID 106515242
2-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-(methoxymethyl)-N-methylpyrimidin-4-amine
CID 62318591
4-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-(2,2-dimethylcyclopropyl)-1H-pyrazol-3-amine
CID 107001711
[6-(2,3-dihydro-1,4-benzodioxin-6-yl)-1H-benzimidazol-2-yl]methanol
CID 50965548

Frequently Asked Questions

What is the IUPAC name of 6-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(methoxymethyl)-1H-pyrimidine-4-thione?
The IUPAC name of 6-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(methoxymethyl)-1H-pyrimidine-4-thione (CID 106515269) is 6-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(methoxymethyl)-1H-pyrimidine-4-thione.
What is the SMILES notation for 6-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(methoxymethyl)-1H-pyrimidine-4-thione?
The canonical SMILES for 6-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(methoxymethyl)-1H-pyrimidine-4-thione is COCc1nc(=S)cc(-c2ccc3c(c2)OCCO3)[nH]1.
What is the InChIKey of 6-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(methoxymethyl)-1H-pyrimidine-4-thione?
The InChIKey is SNJMHOZERZUGGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N2O3S/c1-17-8-13-15-10(7-14(20)16-13)9-2-3-11-12(6-9)19-5-4-18-11/h2-3,6-7H,4-5,8H2,1H3,(H,15,16,20).
What are the key properties of 6-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(methoxymethyl)-1H-pyrimidine-4-thione?
6-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(methoxymethyl)-1H-pyrimidine-4-thione has a molecular weight of 290.34 g/mol, XLogP of 2.72, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(methoxymethyl)-1H-pyrimidine-4-thione is sourced from PubChem (CID 106515269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).