5-chloro-4-[2-(dimethylamino)ethylsulfanyl]-1H-pyrimidin-6-one

C8H12ClN3OS — CID 114791327

IUPAC5-chloro-4-[2-(dimethylamino)ethylsulfanyl]-1H-pyrimidin-6-one
SMILESCN(C)CCSc1nc[nH]c(=O)c1Cl
InChIInChI=1S/C8H12ClN3OS/c1-12(2)3-4-14-8-6(9)7(13)10-5-11-8/h5H,3-4H2,1-2H3,(H,10,11,13)
InChIKeyXAHZYJVZAXZIAE-UHFFFAOYSA-N
MW233.72 g/mol
LogP1.08
Rot. Bonds4

About 5-chloro-4-[2-(dimethylamino)ethylsulfanyl]-1H-pyrimidin-6-one

5-chloro-4-[2-(dimethylamino)ethylsulfanyl]-1H-pyrimidin-6-one (PubChem CID 114791327) has the molecular formula C8H12ClN3OS and a molecular weight of 233.72 g/mol. Its IUPAC name is 5-chloro-4-[2-(dimethylamino)ethylsulfanyl]-1H-pyrimidin-6-one.

Molecular Properties

Compound Name5-chloro-4-[2-(dimethylamino)ethylsulfanyl]-1H-pyrimidin-6-one
PubChem CID114791327
Molecular FormulaC8H12ClN3OS
Molecular Weight233.72 g/mol
Exact Mass233.04
IUPAC Name5-chloro-4-[2-(dimethylamino)ethylsulfanyl]-1H-pyrimidin-6-one
SMILESCN(C)CCSc1nc[nH]c(=O)c1Cl
InChIInChI=1S/C8H12ClN3OS/c1-12(2)3-4-14-8-6(9)7(13)10-5-11-8/h5H,3-4H2,1-2H3,(H,10,11,13)
InChIKeyXAHZYJVZAXZIAE-UHFFFAOYSA-N
XLogP1.08
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 ≤ 51.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-Ethylmercapto-4-amino-5-chloro-6-hydroxypyrimidine
CID 135735504
5-chloro-4-pentylsulfanyl-1H-pyrimidin-6-one
CID 107754008
5-chloro-4-(3-methylbutan-2-ylsulfanyl)-1H-pyrimidin-6-one
CID 107754027
5-chloro-4-(2-methylbutylsulfanyl)-1H-pyrimidin-6-one
CID 107754047
5-chloro-4-(3-methylbutylsulfanyl)-1H-pyrimidin-6-one
CID 107754064
5,6-Dichloro-3-(2-ethylsulfanylethyl)pyrimidin-4-one
CID 114583234
5,6-Dichloro-3-(2-methylsulfanylethyl)pyrimidin-4-one
CID 114583268
5-chloro-4-(2-chloroethylsulfanyl)-1H-pyrimidin-6-one
CID 114599170
5-chloro-4-(3-chloro-2-methylpropyl)sulfanyl-1H-pyrimidin-6-one
CID 114599174
5-chloro-4-(4-chlorobutan-2-ylsulfanyl)-1H-pyrimidin-6-one
CID 114599178
5-chloro-4-(3-chloropropylsulfanyl)-1H-pyrimidin-6-one
CID 114599182
5-chloro-4-(1-chloropropan-2-ylsulfanyl)-1H-pyrimidin-6-one
CID 114599186

Frequently Asked Questions

What is the IUPAC name of 5-chloro-4-[2-(dimethylamino)ethylsulfanyl]-1H-pyrimidin-6-one?
The IUPAC name of 5-chloro-4-[2-(dimethylamino)ethylsulfanyl]-1H-pyrimidin-6-one (CID 114791327) is 5-chloro-4-[2-(dimethylamino)ethylsulfanyl]-1H-pyrimidin-6-one.
What is the SMILES notation for 5-chloro-4-[2-(dimethylamino)ethylsulfanyl]-1H-pyrimidin-6-one?
The canonical SMILES for 5-chloro-4-[2-(dimethylamino)ethylsulfanyl]-1H-pyrimidin-6-one is CN(C)CCSc1nc[nH]c(=O)c1Cl.
What is the InChIKey of 5-chloro-4-[2-(dimethylamino)ethylsulfanyl]-1H-pyrimidin-6-one?
The InChIKey is XAHZYJVZAXZIAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12ClN3OS/c1-12(2)3-4-14-8-6(9)7(13)10-5-11-8/h5H,3-4H2,1-2H3,(H,10,11,13).
What are the key properties of 5-chloro-4-[2-(dimethylamino)ethylsulfanyl]-1H-pyrimidin-6-one?
5-chloro-4-[2-(dimethylamino)ethylsulfanyl]-1H-pyrimidin-6-one has a molecular weight of 233.72 g/mol, XLogP of 1.08, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-4-[2-(dimethylamino)ethylsulfanyl]-1H-pyrimidin-6-one is sourced from PubChem (CID 114791327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).