1-[2-(2,3-dihydro-1,4-benzoxathiin-2-yl)pyrimidin-4-yl]propan-2-amine

C15H17N3OS — CID 106602002

IUPAC1-[2-(2,3-dihydro-1,4-benzoxathiin-2-yl)pyrimidin-4-yl]propan-2-amine
SMILESCC(N)Cc1ccnc(C2CSc3ccccc3O2)n1
InChIInChI=1S/C15H17N3OS/c1-10(16)8-11-6-7-17-15(18-11)13-9-20-14-5-3-2-4-12(14)19-13/h2-7,10,13H,8-9,16H2,1H3
InChIKeyMXSREEZLKZKKOA-UHFFFAOYSA-N
MW287.39 g/mol
LogP2.59
Rot. Bonds3

About 1-[2-(2,3-dihydro-1,4-benzoxathiin-2-yl)pyrimidin-4-yl]propan-2-amine

1-[2-(2,3-dihydro-1,4-benzoxathiin-2-yl)pyrimidin-4-yl]propan-2-amine (PubChem CID 106602002) has the molecular formula C15H17N3OS and a molecular weight of 287.39 g/mol. Its IUPAC name is 1-[2-(2,3-dihydro-1,4-benzoxathiin-2-yl)pyrimidin-4-yl]propan-2-amine.

Molecular Properties

Compound Name1-[2-(2,3-dihydro-1,4-benzoxathiin-2-yl)pyrimidin-4-yl]propan-2-amine
PubChem CID106602002
Molecular FormulaC15H17N3OS
Molecular Weight287.39 g/mol
Exact Mass287.11
IUPAC Name1-[2-(2,3-dihydro-1,4-benzoxathiin-2-yl)pyrimidin-4-yl]propan-2-amine
SMILESCC(N)Cc1ccnc(C2CSc3ccccc3O2)n1
InChIInChI=1S/C15H17N3OS/c1-10(16)8-11-6-7-17-15(18-11)13-9-20-14-5-3-2-4-12(14)19-13/h2-7,10,13H,8-9,16H2,1H3
InChIKeyMXSREEZLKZKKOA-UHFFFAOYSA-N
XLogP2.59
TPSA61.03 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.39
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-[3-(2,3-dihydro-1,4-benzoxathiin-2-yl)-1,2,4-oxadiazol-5-yl]propan-2-amine
CID 106600408
(1R)-1-[3-(2,3-dihydro-1,4-benzoxathiin-2-yl)-1,2,4-oxadiazol-5-yl]ethanamine
CID 106600482
1-[2-(2,3-dihydro-1,4-benzoxathiin-2-yl)-4-methylpyrimidin-5-yl]ethanol
CID 106601994
1-[2-(2,3-dihydro-1,4-benzoxathiin-2-yl)pyrimidin-5-yl]butan-2-amine
CID 106602007
5-(bromomethyl)-2-(2,3-dihydro-1,4-benzoxathiin-2-yl)-4-methylpyrimidine
CID 114205575
4-[3-(2,3-dihydro-1,4-benzoxathiin-2-yl)-1,2,4-oxadiazol-5-yl]butan-2-ol
CID 106602056
(1R)-1-[3-(2,3-dihydro-1,4-benzoxathiin-2-yl)-1,2,4-oxadiazol-5-yl]-3-methylsulfanylpropan-1-amine
CID 106600436
3-(2,3-dihydro-1,4-benzoxathiin-2-yl)-N-(2-methylpropyl)-1,2,4-thiadiazol-5-amine
CID 106602114
2-(2,3-dihydro-1,4-benzoxathiin-2-yl)pyrimidine-5-carbaldehyde
CID 106601967
3-[3-(2,3-dihydro-1,4-benzoxathiin-2-yl)-1,2,4-oxadiazol-5-yl]pentan-2-one
CID 106602043
4-[3-(2,3-dihydro-1,4-benzoxathiin-2-yl)-1,2,4-oxadiazol-5-yl]-N-methylbutan-2-amine
CID 106602074
2-phenyl-2,3-dihydro-1,4-benzoxathiine
CID 10398900

Frequently Asked Questions

What is the IUPAC name of 1-[2-(2,3-dihydro-1,4-benzoxathiin-2-yl)pyrimidin-4-yl]propan-2-amine?
The IUPAC name of 1-[2-(2,3-dihydro-1,4-benzoxathiin-2-yl)pyrimidin-4-yl]propan-2-amine (CID 106602002) is 1-[2-(2,3-dihydro-1,4-benzoxathiin-2-yl)pyrimidin-4-yl]propan-2-amine.
What is the SMILES notation for 1-[2-(2,3-dihydro-1,4-benzoxathiin-2-yl)pyrimidin-4-yl]propan-2-amine?
The canonical SMILES for 1-[2-(2,3-dihydro-1,4-benzoxathiin-2-yl)pyrimidin-4-yl]propan-2-amine is CC(N)Cc1ccnc(C2CSc3ccccc3O2)n1.
What is the InChIKey of 1-[2-(2,3-dihydro-1,4-benzoxathiin-2-yl)pyrimidin-4-yl]propan-2-amine?
The InChIKey is MXSREEZLKZKKOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N3OS/c1-10(16)8-11-6-7-17-15(18-11)13-9-20-14-5-3-2-4-12(14)19-13/h2-7,10,13H,8-9,16H2,1H3.
What are the key properties of 1-[2-(2,3-dihydro-1,4-benzoxathiin-2-yl)pyrimidin-4-yl]propan-2-amine?
1-[2-(2,3-dihydro-1,4-benzoxathiin-2-yl)pyrimidin-4-yl]propan-2-amine has a molecular weight of 287.39 g/mol, XLogP of 2.59, 3 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-benzoxathiin-2-yl)pyrimidin-4-yl]propan-2-amine is sourced from PubChem (CID 106602002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).