1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-methyl-2-pyrimidin-2-ylsulfanylethanamine

C15H17N3O2S — CID 64649823

IUPAC1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-methyl-2-pyrimidin-2-ylsulfanylethanamine
SMILESCNC(CSc1ncccn1)c1ccc2c(c1)OCCO2
InChIInChI=1S/C15H17N3O2S/c1-16-12(10-21-15-17-5-2-6-18-15)11-3-4-13-14(9-11)20-8-7-19-13/h2-6,9,12,16H,7-8,10H2,1H3
InChIKeyCVHNLXMYZRZAKD-UHFFFAOYSA-N
MW303.39 g/mol
LogP2.30
Rot. Bonds5

About 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-methyl-2-pyrimidin-2-ylsulfanylethanamine

1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-methyl-2-pyrimidin-2-ylsulfanylethanamine (PubChem CID 64649823) has the molecular formula C15H17N3O2S and a molecular weight of 303.39 g/mol. Its IUPAC name is 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-methyl-2-pyrimidin-2-ylsulfanylethanamine.

Molecular Properties

Compound Name1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-methyl-2-pyrimidin-2-ylsulfanylethanamine
PubChem CID64649823
Molecular FormulaC15H17N3O2S
Molecular Weight303.39 g/mol
Exact Mass303.10
IUPAC Name1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-methyl-2-pyrimidin-2-ylsulfanylethanamine
SMILESCNC(CSc1ncccn1)c1ccc2c(c1)OCCO2
InChIInChI=1S/C15H17N3O2S/c1-16-12(10-21-15-17-5-2-6-18-15)11-3-4-13-14(9-11)20-8-7-19-13/h2-6,9,12,16H,7-8,10H2,1H3
InChIKeyCVHNLXMYZRZAKD-UHFFFAOYSA-N
XLogP2.30
TPSA56.27 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.39
LogP ≤ 52.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-methyl-2-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]ethanamine
CID 64633495
3-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(methylamino)ethyl]sulfanylbutan-2-ol
CID 107772503
3-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(methylamino)propan-1-ol
CID 64813643
(3R)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(methylamino)propan-1-ol
CID 95445608
N-methyl-1-(4-propylphenyl)-2-pyrimidin-2-ylsulfanylethanamine
CID 64650012
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-methoxy-N-methylpropan-1-amine
CID 55115956
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-methylnonan-1-amine
CID 65447633
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-methylpent-4-en-1-amine
CID 104987213
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-methyloctan-1-amine
CID 43483285
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(1-ethylimidazol-2-yl)-N-methylethanamine
CID 105009061
1-(1,3-benzodioxol-5-yl)-N-methyl-2-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]ethanamine
CID 104604578
2-chloro-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-methylethanamine
CID 116952587

Frequently Asked Questions

What is the IUPAC name of 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-methyl-2-pyrimidin-2-ylsulfanylethanamine?
The IUPAC name of 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-methyl-2-pyrimidin-2-ylsulfanylethanamine (CID 64649823) is 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-methyl-2-pyrimidin-2-ylsulfanylethanamine.
What is the SMILES notation for 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-methyl-2-pyrimidin-2-ylsulfanylethanamine?
The canonical SMILES for 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-methyl-2-pyrimidin-2-ylsulfanylethanamine is CNC(CSc1ncccn1)c1ccc2c(c1)OCCO2.
What is the InChIKey of 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-methyl-2-pyrimidin-2-ylsulfanylethanamine?
The InChIKey is CVHNLXMYZRZAKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N3O2S/c1-16-12(10-21-15-17-5-2-6-18-15)11-3-4-13-14(9-11)20-8-7-19-13/h2-6,9,12,16H,7-8,10H2,1H3.
What are the key properties of 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-methyl-2-pyrimidin-2-ylsulfanylethanamine?
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-methyl-2-pyrimidin-2-ylsulfanylethanamine has a molecular weight of 303.39 g/mol, XLogP of 2.30, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-methyl-2-pyrimidin-2-ylsulfanylethanamine is sourced from PubChem (CID 64649823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).