2-[2-(2,3-dihydro-1,4-benzoxathiin-2-yl)ethylamino]-4-methyl-1H-pyrimidin-6-one

C15H17N3O2S — CID 138006565

IUPAC2-[2-(2,3-dihydro-1,4-benzoxathiin-2-yl)ethylamino]-4-methyl-1H-pyrimidin-6-one
SMILESCc1cc(=O)[nH]c(NCCC2CSc3ccccc3O2)n1
InChIInChI=1S/C15H17N3O2S/c1-10-8-14(19)18-15(17-10)16-7-6-11-9-21-13-5-3-2-4-12(13)20-11/h2-5,8,11H,6-7,9H2,1H3,(H2,16,17,18,19)
InChIKeyDUMWNINEQSOMSA-UHFFFAOYSA-N
MW303.39 g/mol
LogP2.43
Rot. Bonds4

About 2-[2-(2,3-dihydro-1,4-benzoxathiin-2-yl)ethylamino]-4-methyl-1H-pyrimidin-6-one

2-[2-(2,3-dihydro-1,4-benzoxathiin-2-yl)ethylamino]-4-methyl-1H-pyrimidin-6-one (PubChem CID 138006565) has the molecular formula C15H17N3O2S and a molecular weight of 303.39 g/mol. Its IUPAC name is 2-[2-(2,3-dihydro-1,4-benzoxathiin-2-yl)ethylamino]-4-methyl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-[2-(2,3-dihydro-1,4-benzoxathiin-2-yl)ethylamino]-4-methyl-1H-pyrimidin-6-one
PubChem CID138006565
Molecular FormulaC15H17N3O2S
Molecular Weight303.39 g/mol
Exact Mass303.10
IUPAC Name2-[2-(2,3-dihydro-1,4-benzoxathiin-2-yl)ethylamino]-4-methyl-1H-pyrimidin-6-one
SMILESCc1cc(=O)[nH]c(NCCC2CSc3ccccc3O2)n1
InChIInChI=1S/C15H17N3O2S/c1-10-8-14(19)18-15(17-10)16-7-6-11-9-21-13-5-3-2-4-12(13)20-11/h2-5,8,11H,6-7,9H2,1H3,(H2,16,17,18,19)
InChIKeyDUMWNINEQSOMSA-UHFFFAOYSA-N
XLogP2.43
TPSA67.01 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.39
LogP ≤ 52.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(2,3-dihydro-1,4-benzoxathiin-2-yl)ethylamino]-4-methyl-1H-pyrimidin-6-one?
The IUPAC name of 2-[2-(2,3-dihydro-1,4-benzoxathiin-2-yl)ethylamino]-4-methyl-1H-pyrimidin-6-one (CID 138006565) is 2-[2-(2,3-dihydro-1,4-benzoxathiin-2-yl)ethylamino]-4-methyl-1H-pyrimidin-6-one.
What is the SMILES notation for 2-[2-(2,3-dihydro-1,4-benzoxathiin-2-yl)ethylamino]-4-methyl-1H-pyrimidin-6-one?
The canonical SMILES for 2-[2-(2,3-dihydro-1,4-benzoxathiin-2-yl)ethylamino]-4-methyl-1H-pyrimidin-6-one is Cc1cc(=O)[nH]c(NCCC2CSc3ccccc3O2)n1.
What is the InChIKey of 2-[2-(2,3-dihydro-1,4-benzoxathiin-2-yl)ethylamino]-4-methyl-1H-pyrimidin-6-one?
The InChIKey is DUMWNINEQSOMSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N3O2S/c1-10-8-14(19)18-15(17-10)16-7-6-11-9-21-13-5-3-2-4-12(13)20-11/h2-5,8,11H,6-7,9H2,1H3,(H2,16,17,18,19).
What are the key properties of 2-[2-(2,3-dihydro-1,4-benzoxathiin-2-yl)ethylamino]-4-methyl-1H-pyrimidin-6-one?
2-[2-(2,3-dihydro-1,4-benzoxathiin-2-yl)ethylamino]-4-methyl-1H-pyrimidin-6-one has a molecular weight of 303.39 g/mol, XLogP of 2.43, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2,3-dihydro-1,4-benzoxathiin-2-yl)ethylamino]-4-methyl-1H-pyrimidin-6-one is sourced from PubChem (CID 138006565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).