5-bromo-4-[methyl(2-methylsulfanylethyl)amino]-1H-pyrimidin-6-one

C8H12BrN3OS — CID 136971570

IUPAC5-bromo-4-[methyl(2-methylsulfanylethyl)amino]-1H-pyrimidin-6-one
SMILESCSCCN(C)c1nc[nH]c(=O)c1Br
InChIInChI=1S/C8H12BrN3OS/c1-12(3-4-14-2)7-6(9)8(13)11-5-10-7/h5H,3-4H2,1-2H3,(H,10,11,13)
InChIKeyIUJXYCQANKAIST-UHFFFAOYSA-N
MW278.18 g/mol
LogP1.33
Rot. Bonds4

About 5-bromo-4-[methyl(2-methylsulfanylethyl)amino]-1H-pyrimidin-6-one

5-bromo-4-[methyl(2-methylsulfanylethyl)amino]-1H-pyrimidin-6-one (PubChem CID 136971570) has the molecular formula C8H12BrN3OS and a molecular weight of 278.18 g/mol. Its IUPAC name is 5-bromo-4-[methyl(2-methylsulfanylethyl)amino]-1H-pyrimidin-6-one.

Molecular Properties

Compound Name5-bromo-4-[methyl(2-methylsulfanylethyl)amino]-1H-pyrimidin-6-one
PubChem CID136971570
Molecular FormulaC8H12BrN3OS
Molecular Weight278.18 g/mol
Exact Mass276.99
IUPAC Name5-bromo-4-[methyl(2-methylsulfanylethyl)amino]-1H-pyrimidin-6-one
SMILESCSCCN(C)c1nc[nH]c(=O)c1Br
InChIInChI=1S/C8H12BrN3OS/c1-12(3-4-14-2)7-6(9)8(13)11-5-10-7/h5H,3-4H2,1-2H3,(H,10,11,13)
InChIKeyIUJXYCQANKAIST-UHFFFAOYSA-N
XLogP1.33
TPSA48.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.18
LogP ≤ 51.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-4-[methyl(2-methylsulfanylethyl)amino]-1H-pyrimidin-6-one?
The IUPAC name of 5-bromo-4-[methyl(2-methylsulfanylethyl)amino]-1H-pyrimidin-6-one (CID 136971570) is 5-bromo-4-[methyl(2-methylsulfanylethyl)amino]-1H-pyrimidin-6-one.
What is the SMILES notation for 5-bromo-4-[methyl(2-methylsulfanylethyl)amino]-1H-pyrimidin-6-one?
The canonical SMILES for 5-bromo-4-[methyl(2-methylsulfanylethyl)amino]-1H-pyrimidin-6-one is CSCCN(C)c1nc[nH]c(=O)c1Br.
What is the InChIKey of 5-bromo-4-[methyl(2-methylsulfanylethyl)amino]-1H-pyrimidin-6-one?
The InChIKey is IUJXYCQANKAIST-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12BrN3OS/c1-12(3-4-14-2)7-6(9)8(13)11-5-10-7/h5H,3-4H2,1-2H3,(H,10,11,13).
What are the key properties of 5-bromo-4-[methyl(2-methylsulfanylethyl)amino]-1H-pyrimidin-6-one?
5-bromo-4-[methyl(2-methylsulfanylethyl)amino]-1H-pyrimidin-6-one has a molecular weight of 278.18 g/mol, XLogP of 1.33, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-4-[methyl(2-methylsulfanylethyl)amino]-1H-pyrimidin-6-one is sourced from PubChem (CID 136971570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).