5-bromo-4-(2-thiomorpholin-4-ylethylamino)-1H-pyrimidin-6-one

C10H15BrN4OS — CID 136876842

IUPAC5-bromo-4-(2-thiomorpholin-4-ylethylamino)-1H-pyrimidin-6-one
SMILESO=c1[nH]cnc(NCCN2CCSCC2)c1Br
InChIInChI=1S/C10H15BrN4OS/c11-8-9(13-7-14-10(8)16)12-1-2-15-3-5-17-6-4-15/h7H,1-6H2,(H2,12,13,14,16)
InChIKeyDYTYAKPRPSDVMZ-UHFFFAOYSA-N
MW319.23 g/mol
LogP0.99
Rot. Bonds4

About 5-bromo-4-(2-thiomorpholin-4-ylethylamino)-1H-pyrimidin-6-one

5-bromo-4-(2-thiomorpholin-4-ylethylamino)-1H-pyrimidin-6-one (PubChem CID 136876842) has the molecular formula C10H15BrN4OS and a molecular weight of 319.23 g/mol. Its IUPAC name is 5-bromo-4-(2-thiomorpholin-4-ylethylamino)-1H-pyrimidin-6-one.

Molecular Properties

Compound Name5-bromo-4-(2-thiomorpholin-4-ylethylamino)-1H-pyrimidin-6-one
PubChem CID136876842
Molecular FormulaC10H15BrN4OS
Molecular Weight319.23 g/mol
Exact Mass318.01
IUPAC Name5-bromo-4-(2-thiomorpholin-4-ylethylamino)-1H-pyrimidin-6-one
SMILESO=c1[nH]cnc(NCCN2CCSCC2)c1Br
InChIInChI=1S/C10H15BrN4OS/c11-8-9(13-7-14-10(8)16)12-1-2-15-3-5-17-6-4-15/h7H,1-6H2,(H2,12,13,14,16)
InChIKeyDYTYAKPRPSDVMZ-UHFFFAOYSA-N
XLogP0.99
TPSA61.02 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.23
LogP ≤ 50.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-4-(2-thiomorpholin-4-ylethylamino)-1H-pyrimidin-6-one?
The IUPAC name of 5-bromo-4-(2-thiomorpholin-4-ylethylamino)-1H-pyrimidin-6-one (CID 136876842) is 5-bromo-4-(2-thiomorpholin-4-ylethylamino)-1H-pyrimidin-6-one.
What is the SMILES notation for 5-bromo-4-(2-thiomorpholin-4-ylethylamino)-1H-pyrimidin-6-one?
The canonical SMILES for 5-bromo-4-(2-thiomorpholin-4-ylethylamino)-1H-pyrimidin-6-one is O=c1[nH]cnc(NCCN2CCSCC2)c1Br.
What is the InChIKey of 5-bromo-4-(2-thiomorpholin-4-ylethylamino)-1H-pyrimidin-6-one?
The InChIKey is DYTYAKPRPSDVMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15BrN4OS/c11-8-9(13-7-14-10(8)16)12-1-2-15-3-5-17-6-4-15/h7H,1-6H2,(H2,12,13,14,16).
What are the key properties of 5-bromo-4-(2-thiomorpholin-4-ylethylamino)-1H-pyrimidin-6-one?
5-bromo-4-(2-thiomorpholin-4-ylethylamino)-1H-pyrimidin-6-one has a molecular weight of 319.23 g/mol, XLogP of 0.99, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-4-(2-thiomorpholin-4-ylethylamino)-1H-pyrimidin-6-one is sourced from PubChem (CID 136876842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).