5-bromo-4-(3-methylthiomorpholin-4-yl)-1H-pyrimidin-6-one

C9H12BrN3OS — CID 136971320

IUPAC5-bromo-4-(3-methylthiomorpholin-4-yl)-1H-pyrimidin-6-one
SMILESCC1CSCCN1c1nc[nH]c(=O)c1Br
InChIInChI=1S/C9H12BrN3OS/c1-6-4-15-3-2-13(6)8-7(10)9(14)12-5-11-8/h5-6H,2-4H2,1H3,(H,11,12,14)
InChIKeyNBCDGICOIAFMBQ-UHFFFAOYSA-N
MW290.19 g/mol
LogP1.47
Rot. Bonds1

About 5-bromo-4-(3-methylthiomorpholin-4-yl)-1H-pyrimidin-6-one

5-bromo-4-(3-methylthiomorpholin-4-yl)-1H-pyrimidin-6-one (PubChem CID 136971320) has the molecular formula C9H12BrN3OS and a molecular weight of 290.19 g/mol. Its IUPAC name is 5-bromo-4-(3-methylthiomorpholin-4-yl)-1H-pyrimidin-6-one.

Molecular Properties

Compound Name5-bromo-4-(3-methylthiomorpholin-4-yl)-1H-pyrimidin-6-one
PubChem CID136971320
Molecular FormulaC9H12BrN3OS
Molecular Weight290.19 g/mol
Exact Mass288.99
IUPAC Name5-bromo-4-(3-methylthiomorpholin-4-yl)-1H-pyrimidin-6-one
SMILESCC1CSCCN1c1nc[nH]c(=O)c1Br
InChIInChI=1S/C9H12BrN3OS/c1-6-4-15-3-2-13(6)8-7(10)9(14)12-5-11-8/h5-6H,2-4H2,1H3,(H,11,12,14)
InChIKeyNBCDGICOIAFMBQ-UHFFFAOYSA-N
XLogP1.47
TPSA48.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.19
LogP ≤ 51.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-4-(3-methylthiomorpholin-4-yl)-1H-pyrimidin-6-one?
The IUPAC name of 5-bromo-4-(3-methylthiomorpholin-4-yl)-1H-pyrimidin-6-one (CID 136971320) is 5-bromo-4-(3-methylthiomorpholin-4-yl)-1H-pyrimidin-6-one.
What is the SMILES notation for 5-bromo-4-(3-methylthiomorpholin-4-yl)-1H-pyrimidin-6-one?
The canonical SMILES for 5-bromo-4-(3-methylthiomorpholin-4-yl)-1H-pyrimidin-6-one is CC1CSCCN1c1nc[nH]c(=O)c1Br.
What is the InChIKey of 5-bromo-4-(3-methylthiomorpholin-4-yl)-1H-pyrimidin-6-one?
The InChIKey is NBCDGICOIAFMBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12BrN3OS/c1-6-4-15-3-2-13(6)8-7(10)9(14)12-5-11-8/h5-6H,2-4H2,1H3,(H,11,12,14).
What are the key properties of 5-bromo-4-(3-methylthiomorpholin-4-yl)-1H-pyrimidin-6-one?
5-bromo-4-(3-methylthiomorpholin-4-yl)-1H-pyrimidin-6-one has a molecular weight of 290.19 g/mol, XLogP of 1.47, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-4-(3-methylthiomorpholin-4-yl)-1H-pyrimidin-6-one is sourced from PubChem (CID 136971320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).