2-(2,3-dihydro-1,4-benzoxathiin-2-ylmethylamino)-4-methyl-1H-pyrimidin-6-one

C14H15N3O2S — CID 138006564

IUPAC2-(2,3-dihydro-1,4-benzoxathiin-2-ylmethylamino)-4-methyl-1H-pyrimidin-6-one
SMILESCc1cc(=O)[nH]c(NCC2CSc3ccccc3O2)n1
InChIInChI=1S/C14H15N3O2S/c1-9-6-13(18)17-14(16-9)15-7-10-8-20-12-5-3-2-4-11(12)19-10/h2-6,10H,7-8H2,1H3,(H2,15,16,17,18)
InChIKeyAJLBHMFXZVJDQY-UHFFFAOYSA-N
MW289.36 g/mol
LogP2.04
Rot. Bonds3

About 2-(2,3-dihydro-1,4-benzoxathiin-2-ylmethylamino)-4-methyl-1H-pyrimidin-6-one

2-(2,3-dihydro-1,4-benzoxathiin-2-ylmethylamino)-4-methyl-1H-pyrimidin-6-one (PubChem CID 138006564) has the molecular formula C14H15N3O2S and a molecular weight of 289.36 g/mol. Its IUPAC name is 2-(2,3-dihydro-1,4-benzoxathiin-2-ylmethylamino)-4-methyl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-(2,3-dihydro-1,4-benzoxathiin-2-ylmethylamino)-4-methyl-1H-pyrimidin-6-one
PubChem CID138006564
Molecular FormulaC14H15N3O2S
Molecular Weight289.36 g/mol
Exact Mass289.09
IUPAC Name2-(2,3-dihydro-1,4-benzoxathiin-2-ylmethylamino)-4-methyl-1H-pyrimidin-6-one
SMILESCc1cc(=O)[nH]c(NCC2CSc3ccccc3O2)n1
InChIInChI=1S/C14H15N3O2S/c1-9-6-13(18)17-14(16-9)15-7-10-8-20-12-5-3-2-4-11(12)19-10/h2-6,10H,7-8H2,1H3,(H2,15,16,17,18)
InChIKeyAJLBHMFXZVJDQY-UHFFFAOYSA-N
XLogP2.04
TPSA67.01 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.36
LogP ≤ 52.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(2,3-dihydro-1,4-benzoxathiin-2-ylmethylamino)-4-methyl-1H-pyrimidin-6-one?
The IUPAC name of 2-(2,3-dihydro-1,4-benzoxathiin-2-ylmethylamino)-4-methyl-1H-pyrimidin-6-one (CID 138006564) is 2-(2,3-dihydro-1,4-benzoxathiin-2-ylmethylamino)-4-methyl-1H-pyrimidin-6-one.
What is the SMILES notation for 2-(2,3-dihydro-1,4-benzoxathiin-2-ylmethylamino)-4-methyl-1H-pyrimidin-6-one?
The canonical SMILES for 2-(2,3-dihydro-1,4-benzoxathiin-2-ylmethylamino)-4-methyl-1H-pyrimidin-6-one is Cc1cc(=O)[nH]c(NCC2CSc3ccccc3O2)n1.
What is the InChIKey of 2-(2,3-dihydro-1,4-benzoxathiin-2-ylmethylamino)-4-methyl-1H-pyrimidin-6-one?
The InChIKey is AJLBHMFXZVJDQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N3O2S/c1-9-6-13(18)17-14(16-9)15-7-10-8-20-12-5-3-2-4-11(12)19-10/h2-6,10H,7-8H2,1H3,(H2,15,16,17,18).
What are the key properties of 2-(2,3-dihydro-1,4-benzoxathiin-2-ylmethylamino)-4-methyl-1H-pyrimidin-6-one?
2-(2,3-dihydro-1,4-benzoxathiin-2-ylmethylamino)-4-methyl-1H-pyrimidin-6-one has a molecular weight of 289.36 g/mol, XLogP of 2.04, 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-benzoxathiin-2-ylmethylamino)-4-methyl-1H-pyrimidin-6-one is sourced from PubChem (CID 138006564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).