2-(6-chloro-2-methylsulfanylpyrimidin-4-yl)sulfanyl-1H-pyrimidin-6-one

C9H7ClN4OS2 — CID 80545885

IUPAC2-(6-chloro-2-methylsulfanylpyrimidin-4-yl)sulfanyl-1H-pyrimidin-6-one
SMILESCSc1nc(Cl)cc(Sc2nccc(=O)[nH]2)n1
InChIInChI=1S/C9H7ClN4OS2/c1-16-9-12-5(10)4-7(14-9)17-8-11-3-2-6(15)13-8/h2-4H,1H3,(H,11,13,15)
InChIKeyHABJNRXUHFTJDR-UHFFFAOYSA-N
MW286.77 g/mol
LogP2.09
Rot. Bonds3

About 2-(6-chloro-2-methylsulfanylpyrimidin-4-yl)sulfanyl-1H-pyrimidin-6-one

2-(6-chloro-2-methylsulfanylpyrimidin-4-yl)sulfanyl-1H-pyrimidin-6-one (PubChem CID 80545885) has the molecular formula C9H7ClN4OS2 and a molecular weight of 286.77 g/mol. Its IUPAC name is 2-(6-chloro-2-methylsulfanylpyrimidin-4-yl)sulfanyl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-(6-chloro-2-methylsulfanylpyrimidin-4-yl)sulfanyl-1H-pyrimidin-6-one
PubChem CID80545885
Molecular FormulaC9H7ClN4OS2
Molecular Weight286.77 g/mol
Exact Mass285.97
IUPAC Name2-(6-chloro-2-methylsulfanylpyrimidin-4-yl)sulfanyl-1H-pyrimidin-6-one
SMILESCSc1nc(Cl)cc(Sc2nccc(=O)[nH]2)n1
InChIInChI=1S/C9H7ClN4OS2/c1-16-9-12-5(10)4-7(14-9)17-8-11-3-2-6(15)13-8/h2-4H,1H3,(H,11,13,15)
InChIKeyHABJNRXUHFTJDR-UHFFFAOYSA-N
XLogP2.09
TPSA71.53 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.77
LogP ≤ 52.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(6-chloro-2-methylsulfanylpyrimidin-4-yl)sulfanyl-1H-pyrimidin-6-one?
The IUPAC name of 2-(6-chloro-2-methylsulfanylpyrimidin-4-yl)sulfanyl-1H-pyrimidin-6-one (CID 80545885) is 2-(6-chloro-2-methylsulfanylpyrimidin-4-yl)sulfanyl-1H-pyrimidin-6-one.
What is the SMILES notation for 2-(6-chloro-2-methylsulfanylpyrimidin-4-yl)sulfanyl-1H-pyrimidin-6-one?
The canonical SMILES for 2-(6-chloro-2-methylsulfanylpyrimidin-4-yl)sulfanyl-1H-pyrimidin-6-one is CSc1nc(Cl)cc(Sc2nccc(=O)[nH]2)n1.
What is the InChIKey of 2-(6-chloro-2-methylsulfanylpyrimidin-4-yl)sulfanyl-1H-pyrimidin-6-one?
The InChIKey is HABJNRXUHFTJDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7ClN4OS2/c1-16-9-12-5(10)4-7(14-9)17-8-11-3-2-6(15)13-8/h2-4H,1H3,(H,11,13,15).
What are the key properties of 2-(6-chloro-2-methylsulfanylpyrimidin-4-yl)sulfanyl-1H-pyrimidin-6-one?
2-(6-chloro-2-methylsulfanylpyrimidin-4-yl)sulfanyl-1H-pyrimidin-6-one has a molecular weight of 286.77 g/mol, XLogP of 2.09, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-chloro-2-methylsulfanylpyrimidin-4-yl)sulfanyl-1H-pyrimidin-6-one is sourced from PubChem (CID 80545885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).