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

C8H12ClN3OS — CID 136971569

IUPAC5-chloro-4-[methyl(2-methylsulfanylethyl)amino]-1H-pyrimidin-6-one
SMILESCSCCN(C)c1nc[nH]c(=O)c1Cl
InChIInChI=1S/C8H12ClN3OS/c1-12(3-4-14-2)7-6(9)8(13)11-5-10-7/h5H,3-4H2,1-2H3,(H,10,11,13)
InChIKeyDNJMCUQZGBFMPJ-UHFFFAOYSA-N
MW233.72 g/mol
LogP1.22
Rot. Bonds4

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

5-chloro-4-[methyl(2-methylsulfanylethyl)amino]-1H-pyrimidin-6-one (PubChem CID 136971569) has the molecular formula C8H12ClN3OS and a molecular weight of 233.72 g/mol. Its IUPAC name is 5-chloro-4-[methyl(2-methylsulfanylethyl)amino]-1H-pyrimidin-6-one.

Molecular Properties

Compound Name5-chloro-4-[methyl(2-methylsulfanylethyl)amino]-1H-pyrimidin-6-one
PubChem CID136971569
Molecular FormulaC8H12ClN3OS
Molecular Weight233.72 g/mol
Exact Mass233.04
IUPAC Name5-chloro-4-[methyl(2-methylsulfanylethyl)amino]-1H-pyrimidin-6-one
SMILESCSCCN(C)c1nc[nH]c(=O)c1Cl
InChIInChI=1S/C8H12ClN3OS/c1-12(3-4-14-2)7-6(9)8(13)11-5-10-7/h5H,3-4H2,1-2H3,(H,10,11,13)
InChIKeyDNJMCUQZGBFMPJ-UHFFFAOYSA-N
XLogP1.22
TPSA48.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.72
LogP ≤ 51.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-4-[methyl(2-methylsulfanylethyl)amino]-1H-pyrimidin-6-one?
The IUPAC name of 5-chloro-4-[methyl(2-methylsulfanylethyl)amino]-1H-pyrimidin-6-one (CID 136971569) is 5-chloro-4-[methyl(2-methylsulfanylethyl)amino]-1H-pyrimidin-6-one.
What is the SMILES notation for 5-chloro-4-[methyl(2-methylsulfanylethyl)amino]-1H-pyrimidin-6-one?
The canonical SMILES for 5-chloro-4-[methyl(2-methylsulfanylethyl)amino]-1H-pyrimidin-6-one is CSCCN(C)c1nc[nH]c(=O)c1Cl.
What is the InChIKey of 5-chloro-4-[methyl(2-methylsulfanylethyl)amino]-1H-pyrimidin-6-one?
The InChIKey is DNJMCUQZGBFMPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12ClN3OS/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-chloro-4-[methyl(2-methylsulfanylethyl)amino]-1H-pyrimidin-6-one?
5-chloro-4-[methyl(2-methylsulfanylethyl)amino]-1H-pyrimidin-6-one has a molecular weight of 233.72 g/mol, XLogP of 1.22, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-4-[methyl(2-methylsulfanylethyl)amino]-1H-pyrimidin-6-one is sourced from PubChem (CID 136971569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).