5-chloro-4-(3-methylbutan-2-ylsulfanyl)-1H-pyrimidin-6-one

C9H13ClN2OS — CID 107754027

IUPAC5-chloro-4-(3-methylbutan-2-ylsulfanyl)-1H-pyrimidin-6-one
SMILESCC(C)C(C)Sc1nc[nH]c(=O)c1Cl
InChIInChI=1S/C9H13ClN2OS/c1-5(2)6(3)14-9-7(10)8(13)11-4-12-9/h4-6H,1-3H3,(H,11,12,13)
InChIKeyLCCLNXYWRLCIMS-UHFFFAOYSA-N
MW232.74 g/mol
LogP2.56
Rot. Bonds3

About 5-chloro-4-(3-methylbutan-2-ylsulfanyl)-1H-pyrimidin-6-one

5-chloro-4-(3-methylbutan-2-ylsulfanyl)-1H-pyrimidin-6-one (PubChem CID 107754027) has the molecular formula C9H13ClN2OS and a molecular weight of 232.74 g/mol. Its IUPAC name is 5-chloro-4-(3-methylbutan-2-ylsulfanyl)-1H-pyrimidin-6-one.

Molecular Properties

Compound Name5-chloro-4-(3-methylbutan-2-ylsulfanyl)-1H-pyrimidin-6-one
PubChem CID107754027
Molecular FormulaC9H13ClN2OS
Molecular Weight232.74 g/mol
Exact Mass232.04
IUPAC Name5-chloro-4-(3-methylbutan-2-ylsulfanyl)-1H-pyrimidin-6-one
SMILESCC(C)C(C)Sc1nc[nH]c(=O)c1Cl
InChIInChI=1S/C9H13ClN2OS/c1-5(2)6(3)14-9-7(10)8(13)11-4-12-9/h4-6H,1-3H3,(H,11,12,13)
InChIKeyLCCLNXYWRLCIMS-UHFFFAOYSA-N
XLogP2.56
TPSA45.75 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.74
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-4-(3-methylbutan-2-ylsulfanyl)-1H-pyrimidin-6-one?
The IUPAC name of 5-chloro-4-(3-methylbutan-2-ylsulfanyl)-1H-pyrimidin-6-one (CID 107754027) is 5-chloro-4-(3-methylbutan-2-ylsulfanyl)-1H-pyrimidin-6-one.
What is the SMILES notation for 5-chloro-4-(3-methylbutan-2-ylsulfanyl)-1H-pyrimidin-6-one?
The canonical SMILES for 5-chloro-4-(3-methylbutan-2-ylsulfanyl)-1H-pyrimidin-6-one is CC(C)C(C)Sc1nc[nH]c(=O)c1Cl.
What is the InChIKey of 5-chloro-4-(3-methylbutan-2-ylsulfanyl)-1H-pyrimidin-6-one?
The InChIKey is LCCLNXYWRLCIMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13ClN2OS/c1-5(2)6(3)14-9-7(10)8(13)11-4-12-9/h4-6H,1-3H3,(H,11,12,13).
What are the key properties of 5-chloro-4-(3-methylbutan-2-ylsulfanyl)-1H-pyrimidin-6-one?
5-chloro-4-(3-methylbutan-2-ylsulfanyl)-1H-pyrimidin-6-one has a molecular weight of 232.74 g/mol, XLogP of 2.56, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-4-(3-methylbutan-2-ylsulfanyl)-1H-pyrimidin-6-one is sourced from PubChem (CID 107754027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).