1-(1,3-benzodioxol-5-yl)-N-[(2-methylsulfanylpyrimidin-5-yl)methyl]methanamine

C14H15N3O2S — CID 102535994

IUPAC1-(1,3-benzodioxol-5-yl)-N-[(2-methylsulfanylpyrimidin-5-yl)methyl]methanamine
SMILESCSc1ncc(CNCc2ccc3c(c2)OCO3)cn1
InChIInChI=1S/C14H15N3O2S/c1-20-14-16-7-11(8-17-14)6-15-5-10-2-3-12-13(4-10)19-9-18-12/h2-4,7-8,15H,5-6,9H2,1H3
InChIKeyHWCZYXHBBOXRGK-UHFFFAOYSA-N
MW289.36 g/mol
LogP2.22
Rot. Bonds5

About 1-(1,3-benzodioxol-5-yl)-N-[(2-methylsulfanylpyrimidin-5-yl)methyl]methanamine

1-(1,3-benzodioxol-5-yl)-N-[(2-methylsulfanylpyrimidin-5-yl)methyl]methanamine (PubChem CID 102535994) has the molecular formula C14H15N3O2S and a molecular weight of 289.36 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-yl)-N-[(2-methylsulfanylpyrimidin-5-yl)methyl]methanamine.

Molecular Properties

Compound Name1-(1,3-benzodioxol-5-yl)-N-[(2-methylsulfanylpyrimidin-5-yl)methyl]methanamine
PubChem CID102535994
Molecular FormulaC14H15N3O2S
Molecular Weight289.36 g/mol
Exact Mass289.09
IUPAC Name1-(1,3-benzodioxol-5-yl)-N-[(2-methylsulfanylpyrimidin-5-yl)methyl]methanamine
SMILESCSc1ncc(CNCc2ccc3c(c2)OCO3)cn1
InChIInChI=1S/C14H15N3O2S/c1-20-14-16-7-11(8-17-14)6-15-5-10-2-3-12-13(4-10)19-9-18-12/h2-4,7-8,15H,5-6,9H2,1H3
InChIKeyHWCZYXHBBOXRGK-UHFFFAOYSA-N
XLogP2.22
TPSA56.27 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.36
LogP ≤ 52.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzodioxol-5-yl)-N-[(2-methylsulfanylpyrimidin-5-yl)methyl]methanamine?
The IUPAC name of 1-(1,3-benzodioxol-5-yl)-N-[(2-methylsulfanylpyrimidin-5-yl)methyl]methanamine (CID 102535994) is 1-(1,3-benzodioxol-5-yl)-N-[(2-methylsulfanylpyrimidin-5-yl)methyl]methanamine.
What is the SMILES notation for 1-(1,3-benzodioxol-5-yl)-N-[(2-methylsulfanylpyrimidin-5-yl)methyl]methanamine?
The canonical SMILES for 1-(1,3-benzodioxol-5-yl)-N-[(2-methylsulfanylpyrimidin-5-yl)methyl]methanamine is CSc1ncc(CNCc2ccc3c(c2)OCO3)cn1.
What is the InChIKey of 1-(1,3-benzodioxol-5-yl)-N-[(2-methylsulfanylpyrimidin-5-yl)methyl]methanamine?
The InChIKey is HWCZYXHBBOXRGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N3O2S/c1-20-14-16-7-11(8-17-14)6-15-5-10-2-3-12-13(4-10)19-9-18-12/h2-4,7-8,15H,5-6,9H2,1H3.
What are the key properties of 1-(1,3-benzodioxol-5-yl)-N-[(2-methylsulfanylpyrimidin-5-yl)methyl]methanamine?
1-(1,3-benzodioxol-5-yl)-N-[(2-methylsulfanylpyrimidin-5-yl)methyl]methanamine has a molecular weight of 289.36 g/mol, XLogP of 2.22, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-benzodioxol-5-yl)-N-[(2-methylsulfanylpyrimidin-5-yl)methyl]methanamine is sourced from PubChem (CID 102535994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).