4-(5-chloro-2-methylsulfanylpyrimidine-4-carbonyl)piperazin-2-one

C10H11ClN4O2S — CID 30887321

IUPAC4-(5-chloro-2-methylsulfanylpyrimidine-4-carbonyl)piperazin-2-one
SMILESCSc1ncc(Cl)c(C(=O)N2CCNC(=O)C2)n1
InChIInChI=1S/C10H11ClN4O2S/c1-18-10-13-4-6(11)8(14-10)9(17)15-3-2-12-7(16)5-15/h4H,2-3,5H2,1H3,(H,12,16)
InChIKeyJBQXOSAYHFNVFB-UHFFFAOYSA-N
MW286.74 g/mol
LogP0.42
Rot. Bonds2

About 4-(5-chloro-2-methylsulfanylpyrimidine-4-carbonyl)piperazin-2-one

4-(5-chloro-2-methylsulfanylpyrimidine-4-carbonyl)piperazin-2-one (PubChem CID 30887321) has the molecular formula C10H11ClN4O2S and a molecular weight of 286.74 g/mol. Its IUPAC name is 4-(5-chloro-2-methylsulfanylpyrimidine-4-carbonyl)piperazin-2-one.

Molecular Properties

Compound Name4-(5-chloro-2-methylsulfanylpyrimidine-4-carbonyl)piperazin-2-one
PubChem CID30887321
Molecular FormulaC10H11ClN4O2S
Molecular Weight286.74 g/mol
Exact Mass286.03
IUPAC Name4-(5-chloro-2-methylsulfanylpyrimidine-4-carbonyl)piperazin-2-one
SMILESCSc1ncc(Cl)c(C(=O)N2CCNC(=O)C2)n1
InChIInChI=1S/C10H11ClN4O2S/c1-18-10-13-4-6(11)8(14-10)9(17)15-3-2-12-7(16)5-15/h4H,2-3,5H2,1H3,(H,12,16)
InChIKeyJBQXOSAYHFNVFB-UHFFFAOYSA-N
XLogP0.42
TPSA75.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.74
LogP ≤ 50.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-(5-chloro-2-methylsulfanylpyrimidine-4-carbonyl)piperazin-2-one?
The IUPAC name of 4-(5-chloro-2-methylsulfanylpyrimidine-4-carbonyl)piperazin-2-one (CID 30887321) is 4-(5-chloro-2-methylsulfanylpyrimidine-4-carbonyl)piperazin-2-one.
What is the SMILES notation for 4-(5-chloro-2-methylsulfanylpyrimidine-4-carbonyl)piperazin-2-one?
The canonical SMILES for 4-(5-chloro-2-methylsulfanylpyrimidine-4-carbonyl)piperazin-2-one is CSc1ncc(Cl)c(C(=O)N2CCNC(=O)C2)n1.
What is the InChIKey of 4-(5-chloro-2-methylsulfanylpyrimidine-4-carbonyl)piperazin-2-one?
The InChIKey is JBQXOSAYHFNVFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11ClN4O2S/c1-18-10-13-4-6(11)8(14-10)9(17)15-3-2-12-7(16)5-15/h4H,2-3,5H2,1H3,(H,12,16).
What are the key properties of 4-(5-chloro-2-methylsulfanylpyrimidine-4-carbonyl)piperazin-2-one?
4-(5-chloro-2-methylsulfanylpyrimidine-4-carbonyl)piperazin-2-one has a molecular weight of 286.74 g/mol, XLogP of 0.42, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-chloro-2-methylsulfanylpyrimidine-4-carbonyl)piperazin-2-one is sourced from PubChem (CID 30887321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).