2-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-1-(4,6-dimethylpyrimidin-2-yl)guanidine

C16H19N5O2 — CID 66508239

IUPAC2-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-1-(4,6-dimethylpyrimidin-2-yl)guanidine
SMILESCc1cc(C)nc(N/C(N)=N/Cc2ccc3c(c2)OCCO3)n1
InChIInChI=1S/C16H19N5O2/c1-10-7-11(2)20-16(19-10)21-15(17)18-9-12-3-4-13-14(8-12)23-6-5-22-13/h3-4,7-8H,5-6,9H2,1-2H3,(H3,17,18,19,20,21)
InChIKeyYUJYPPYAYUEQMT-UHFFFAOYSA-N
MW313.36 g/mol
LogP1.79
Rot. Bonds3

About 2-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-1-(4,6-dimethylpyrimidin-2-yl)guanidine

2-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-1-(4,6-dimethylpyrimidin-2-yl)guanidine (PubChem CID 66508239) has the molecular formula C16H19N5O2 and a molecular weight of 313.36 g/mol. Its IUPAC name is 2-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-1-(4,6-dimethylpyrimidin-2-yl)guanidine.

Molecular Properties

Compound Name2-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-1-(4,6-dimethylpyrimidin-2-yl)guanidine
PubChem CID66508239
Molecular FormulaC16H19N5O2
Molecular Weight313.36 g/mol
Exact Mass313.15
IUPAC Name2-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-1-(4,6-dimethylpyrimidin-2-yl)guanidine
SMILESCc1cc(C)nc(N/C(N)=N/Cc2ccc3c(c2)OCCO3)n1
InChIInChI=1S/C16H19N5O2/c1-10-7-11(2)20-16(19-10)21-15(17)18-9-12-3-4-13-14(8-12)23-6-5-22-13/h3-4,7-8H,5-6,9H2,1-2H3,(H3,17,18,19,20,21)
InChIKeyYUJYPPYAYUEQMT-UHFFFAOYSA-N
XLogP1.79
TPSA94.65 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.36
LogP ≤ 51.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[(2,6-dimethyl-4-pyridinyl)methyl]guanidine
CID 122101561
1-[4-(4-chlorophenyl)pyrimidin-2-yl]-2-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)guanidine
CID 66508240
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[(4-methylphenyl)methyl]guanidine
CID 111026006
2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-1-(3-ethylphenyl)guanidine;hydroiodide
CID 111086632
2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-1-pyridin-2-ylguanidine;hydroiodide
CID 119120696
2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-1-(2-methylpropyl)guanidine;hydroiodide
CID 111086610
2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-1-(2-methoxyphenyl)guanidine;hydroiodide
CID 111086592
bis(2-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)guanidine);sulfate
CID 23619453
2-(1,3-benzodioxol-5-ylmethyl)-1-(dihydroxyamino)guanidine
CID 4213946
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[[4-(methoxymethyl)phenyl]methyl]guanidine
CID 119118555
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-(2,3-dihydro-1H-inden-5-ylmethyl)guanidine
CID 111071256
N-[4-[[[amino-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)methylidene]amino]methyl]phenyl]acetamide;hydroiodide
CID 119118040

Frequently Asked Questions

What is the IUPAC name of 2-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-1-(4,6-dimethylpyrimidin-2-yl)guanidine?
The IUPAC name of 2-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-1-(4,6-dimethylpyrimidin-2-yl)guanidine (CID 66508239) is 2-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-1-(4,6-dimethylpyrimidin-2-yl)guanidine.
What is the SMILES notation for 2-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-1-(4,6-dimethylpyrimidin-2-yl)guanidine?
The canonical SMILES for 2-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-1-(4,6-dimethylpyrimidin-2-yl)guanidine is Cc1cc(C)nc(N/C(N)=N/Cc2ccc3c(c2)OCCO3)n1.
What is the InChIKey of 2-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-1-(4,6-dimethylpyrimidin-2-yl)guanidine?
The InChIKey is YUJYPPYAYUEQMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N5O2/c1-10-7-11(2)20-16(19-10)21-15(17)18-9-12-3-4-13-14(8-12)23-6-5-22-13/h3-4,7-8H,5-6,9H2,1-2H3,(H3,17,18,19,20,21).
What are the key properties of 2-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-1-(4,6-dimethylpyrimidin-2-yl)guanidine?
2-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-1-(4,6-dimethylpyrimidin-2-yl)guanidine has a molecular weight of 313.36 g/mol, XLogP of 1.79, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-1-(4,6-dimethylpyrimidin-2-yl)guanidine is sourced from PubChem (CID 66508239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).