5-bromo-2-(2,3-dihydro-1-benzofuran-3-yl)-6-(methoxymethyl)-1H-pyrimidine-4-thione

C14H13BrN2O2S — CID 106480601

IUPAC5-bromo-2-(2,3-dihydro-1-benzofuran-3-yl)-6-(methoxymethyl)-1H-pyrimidine-4-thione
SMILESCOCc1[nH]c(C2COc3ccccc32)nc(=S)c1Br
InChIInChI=1S/C14H13BrN2O2S/c1-18-7-10-12(15)14(20)17-13(16-10)9-6-19-11-5-3-2-4-8(9)11/h2-5,9H,6-7H2,1H3,(H,16,17,20)
InChIKeyQDVWIJPTOIJAMB-UHFFFAOYSA-N
MW353.24 g/mol
LogP3.57
Rot. Bonds3

About 5-bromo-2-(2,3-dihydro-1-benzofuran-3-yl)-6-(methoxymethyl)-1H-pyrimidine-4-thione

5-bromo-2-(2,3-dihydro-1-benzofuran-3-yl)-6-(methoxymethyl)-1H-pyrimidine-4-thione (PubChem CID 106480601) has the molecular formula C14H13BrN2O2S and a molecular weight of 353.24 g/mol. Its IUPAC name is 5-bromo-2-(2,3-dihydro-1-benzofuran-3-yl)-6-(methoxymethyl)-1H-pyrimidine-4-thione.

Molecular Properties

Compound Name5-bromo-2-(2,3-dihydro-1-benzofuran-3-yl)-6-(methoxymethyl)-1H-pyrimidine-4-thione
PubChem CID106480601
Molecular FormulaC14H13BrN2O2S
Molecular Weight353.24 g/mol
Exact Mass351.99
IUPAC Name5-bromo-2-(2,3-dihydro-1-benzofuran-3-yl)-6-(methoxymethyl)-1H-pyrimidine-4-thione
SMILESCOCc1[nH]c(C2COc3ccccc32)nc(=S)c1Br
InChIInChI=1S/C14H13BrN2O2S/c1-18-7-10-12(15)14(20)17-13(16-10)9-6-19-11-5-3-2-4-8(9)11/h2-5,9H,6-7H2,1H3,(H,16,17,20)
InChIKeyQDVWIJPTOIJAMB-UHFFFAOYSA-N
XLogP3.57
TPSA47.14 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.24
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-bromo-2-(2,3-dihydro-1,4-benzodioxin-3-yl)-6-propyl-1H-pyrimidine-4-thione
CID 106479431
5-bromo-2-(3,4-dihydro-2H-chromen-4-yl)-6-(methoxymethyl)pyrimidin-4-amine
CID 66300749
2-(3,4-dihydro-2H-chromen-4-yl)-5,6-dimethyl-1H-pyrimidine-4-thione
CID 106476665
5-bromo-6-(methoxymethyl)-2-[methoxy(phenyl)methyl]-1H-pyrimidine-4-thione
CID 106480528
5-bromo-2-[(2,6-dichlorophenyl)methyl]-6-(methoxymethyl)-1H-pyrimidine-4-thione
CID 106480618
2-(2,3-dihydro-1-benzofuran-3-yl)-1H-imidazo[4,5-b]pyridin-5-amine
CID 79820809
2-(2,3-dihydro-1-benzofuran-3-yl)-4,5-difluoro-1H-benzimidazole
CID 115911961
5-bromo-6-(methoxymethyl)-2-morpholin-4-yl-1H-pyrimidine-4-thione
CID 106480579
[2-(2,3-dihydro-1-benzofuran-3-yl)-5-methylpyrimidin-4-yl]methanol
CID 114245014
5-bromo-2-[(3-chlorophenyl)methyl]-6-(methoxymethyl)-1H-pyrimidine-4-thione
CID 106480727
2-(2,3-dihydro-1-benzofuran-3-yl)-5,6,7,8-tetrahydro-3H-pyrido[3,4-d]pyrimidin-4-one
CID 136941592
3-(2,3-dihydro-1-benzofuran-3-yl)-4-propan-2-yl-1H-1,2,4-triazole-5-thione
CID 115390111

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-(2,3-dihydro-1-benzofuran-3-yl)-6-(methoxymethyl)-1H-pyrimidine-4-thione?
The IUPAC name of 5-bromo-2-(2,3-dihydro-1-benzofuran-3-yl)-6-(methoxymethyl)-1H-pyrimidine-4-thione (CID 106480601) is 5-bromo-2-(2,3-dihydro-1-benzofuran-3-yl)-6-(methoxymethyl)-1H-pyrimidine-4-thione.
What is the SMILES notation for 5-bromo-2-(2,3-dihydro-1-benzofuran-3-yl)-6-(methoxymethyl)-1H-pyrimidine-4-thione?
The canonical SMILES for 5-bromo-2-(2,3-dihydro-1-benzofuran-3-yl)-6-(methoxymethyl)-1H-pyrimidine-4-thione is COCc1[nH]c(C2COc3ccccc32)nc(=S)c1Br.
What is the InChIKey of 5-bromo-2-(2,3-dihydro-1-benzofuran-3-yl)-6-(methoxymethyl)-1H-pyrimidine-4-thione?
The InChIKey is QDVWIJPTOIJAMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13BrN2O2S/c1-18-7-10-12(15)14(20)17-13(16-10)9-6-19-11-5-3-2-4-8(9)11/h2-5,9H,6-7H2,1H3,(H,16,17,20).
What are the key properties of 5-bromo-2-(2,3-dihydro-1-benzofuran-3-yl)-6-(methoxymethyl)-1H-pyrimidine-4-thione?
5-bromo-2-(2,3-dihydro-1-benzofuran-3-yl)-6-(methoxymethyl)-1H-pyrimidine-4-thione has a molecular weight of 353.24 g/mol, XLogP of 3.57, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-(2,3-dihydro-1-benzofuran-3-yl)-6-(methoxymethyl)-1H-pyrimidine-4-thione is sourced from PubChem (CID 106480601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).