1-[2-(2,3-dihydro-1,4-benzodioxin-3-yl)-4-methylpyrimidin-5-yl]ethanamine

C15H17N3O2 — CID 65351695

IUPAC1-[2-(2,3-dihydro-1,4-benzodioxin-3-yl)-4-methylpyrimidin-5-yl]ethanamine
SMILESCc1nc(C2COc3ccccc3O2)ncc1C(C)N
InChIInChI=1S/C15H17N3O2/c1-9(16)11-7-17-15(18-10(11)2)14-8-19-12-5-3-4-6-13(12)20-14/h3-7,9,14H,8,16H2,1-2H3
InChIKeyXECVRGRVGCPGAY-UHFFFAOYSA-N
MW271.32 g/mol
LogP2.32
Rot. Bonds2

About 1-[2-(2,3-dihydro-1,4-benzodioxin-3-yl)-4-methylpyrimidin-5-yl]ethanamine

1-[2-(2,3-dihydro-1,4-benzodioxin-3-yl)-4-methylpyrimidin-5-yl]ethanamine (PubChem CID 65351695) has the molecular formula C15H17N3O2 and a molecular weight of 271.32 g/mol. Its IUPAC name is 1-[2-(2,3-dihydro-1,4-benzodioxin-3-yl)-4-methylpyrimidin-5-yl]ethanamine.

Molecular Properties

Compound Name1-[2-(2,3-dihydro-1,4-benzodioxin-3-yl)-4-methylpyrimidin-5-yl]ethanamine
PubChem CID65351695
Molecular FormulaC15H17N3O2
Molecular Weight271.32 g/mol
Exact Mass271.13
IUPAC Name1-[2-(2,3-dihydro-1,4-benzodioxin-3-yl)-4-methylpyrimidin-5-yl]ethanamine
SMILESCc1nc(C2COc3ccccc3O2)ncc1C(C)N
InChIInChI=1S/C15H17N3O2/c1-9(16)11-7-17-15(18-10(11)2)14-8-19-12-5-3-4-6-13(12)20-14/h3-7,9,14H,8,16H2,1-2H3
InChIKeyXECVRGRVGCPGAY-UHFFFAOYSA-N
XLogP2.32
TPSA70.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.32
LogP ≤ 52.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(2,3-dihydro-1,4-benzodioxin-3-yl)-4-methylpyrimidin-5-yl]ethanamine?
The IUPAC name of 1-[2-(2,3-dihydro-1,4-benzodioxin-3-yl)-4-methylpyrimidin-5-yl]ethanamine (CID 65351695) is 1-[2-(2,3-dihydro-1,4-benzodioxin-3-yl)-4-methylpyrimidin-5-yl]ethanamine.
What is the SMILES notation for 1-[2-(2,3-dihydro-1,4-benzodioxin-3-yl)-4-methylpyrimidin-5-yl]ethanamine?
The canonical SMILES for 1-[2-(2,3-dihydro-1,4-benzodioxin-3-yl)-4-methylpyrimidin-5-yl]ethanamine is Cc1nc(C2COc3ccccc3O2)ncc1C(C)N.
What is the InChIKey of 1-[2-(2,3-dihydro-1,4-benzodioxin-3-yl)-4-methylpyrimidin-5-yl]ethanamine?
The InChIKey is XECVRGRVGCPGAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N3O2/c1-9(16)11-7-17-15(18-10(11)2)14-8-19-12-5-3-4-6-13(12)20-14/h3-7,9,14H,8,16H2,1-2H3.
What are the key properties of 1-[2-(2,3-dihydro-1,4-benzodioxin-3-yl)-4-methylpyrimidin-5-yl]ethanamine?
1-[2-(2,3-dihydro-1,4-benzodioxin-3-yl)-4-methylpyrimidin-5-yl]ethanamine has a molecular weight of 271.32 g/mol, XLogP of 2.32, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2,3-dihydro-1,4-benzodioxin-3-yl)-4-methylpyrimidin-5-yl]ethanamine is sourced from PubChem (CID 65351695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).