2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-6-methylpyrimidine-4-carboximidamide

C14H14N4O2S — CID 107551904

IUPAC2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-6-methylpyrimidine-4-carboximidamide
SMILES[H]/N=C(\N)c1cc(C)nc(Sc2ccc3c(c2)OCCO3)n1
InChIInChI=1S/C14H14N4O2S/c1-8-6-10(13(15)16)18-14(17-8)21-9-2-3-11-12(7-9)20-5-4-19-11/h2-3,6-7H,4-5H2,1H3,(H3,15,16)
InChIKeyLEECHQQXLXOUQU-UHFFFAOYSA-N
MW302.36 g/mol
LogP1.99
Rot. Bonds3

About 2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-6-methylpyrimidine-4-carboximidamide

2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-6-methylpyrimidine-4-carboximidamide (PubChem CID 107551904) has the molecular formula C14H14N4O2S and a molecular weight of 302.36 g/mol. Its IUPAC name is 2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-6-methylpyrimidine-4-carboximidamide.

Molecular Properties

Compound Name2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-6-methylpyrimidine-4-carboximidamide
PubChem CID107551904
Molecular FormulaC14H14N4O2S
Molecular Weight302.36 g/mol
Exact Mass302.08
IUPAC Name2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-6-methylpyrimidine-4-carboximidamide
SMILES[H]/N=C(\N)c1cc(C)nc(Sc2ccc3c(c2)OCCO3)n1
InChIInChI=1S/C14H14N4O2S/c1-8-6-10(13(15)16)18-14(17-8)21-9-2-3-11-12(7-9)20-5-4-19-11/h2-3,6-7H,4-5H2,1H3,(H3,15,16)
InChIKeyLEECHQQXLXOUQU-UHFFFAOYSA-N
XLogP1.99
TPSA94.11 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.36
LogP ≤ 51.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-6-methylpyrimidine-4-carboxylic acid
CID 107555286
2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-6-methylpyridine-3-carboximidamide
CID 115478457
6-methyl-2-(3-methylphenyl)sulfanylpyrimidine-4-carboximidamide
CID 107551821
5-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)pyridine-2-carboximidamide
CID 115490183
5-(4,6-dimethylpyrimidin-2-yl)sulfanylpyridine-2-carboximidamide
CID 113321389
2-(2,5-dichlorophenyl)sulfanyl-6-methylpyrimidine-4-carboximidamide
CID 107551733
2-(2,4-difluorophenyl)sulfanyl-6-methylpyrimidine-4-carboximidamide
CID 107551795
2-bromo-4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)benzenecarboximidamide
CID 107279997
6-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)pyridine-3-carboximidamide
CID 115478465
2-[(3-ethyl-1,2,4-thiadiazol-5-yl)sulfanyl]-6-methylpyrimidine-4-carboximidamide
CID 107551897
6-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)pyridine-3-carboximidamide
CID 115479801
4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanylmethyl)benzenecarboximidamide
CID 115478483

Frequently Asked Questions

What is the IUPAC name of 2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-6-methylpyrimidine-4-carboximidamide?
The IUPAC name of 2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-6-methylpyrimidine-4-carboximidamide (CID 107551904) is 2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-6-methylpyrimidine-4-carboximidamide.
What is the SMILES notation for 2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-6-methylpyrimidine-4-carboximidamide?
The canonical SMILES for 2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-6-methylpyrimidine-4-carboximidamide is [H]/N=C(\N)c1cc(C)nc(Sc2ccc3c(c2)OCCO3)n1.
What is the InChIKey of 2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-6-methylpyrimidine-4-carboximidamide?
The InChIKey is LEECHQQXLXOUQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N4O2S/c1-8-6-10(13(15)16)18-14(17-8)21-9-2-3-11-12(7-9)20-5-4-19-11/h2-3,6-7H,4-5H2,1H3,(H3,15,16).
What are the key properties of 2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-6-methylpyrimidine-4-carboximidamide?
2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-6-methylpyrimidine-4-carboximidamide has a molecular weight of 302.36 g/mol, XLogP of 1.99, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-6-methylpyrimidine-4-carboximidamide is sourced from PubChem (CID 107551904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).