5-chloro-4-(2-methylsulfonylethylsulfanyl)-N-propylpyrimidin-2-amine

C10H16ClN3O2S2 — CID 80883328

IUPAC5-chloro-4-(2-methylsulfonylethylsulfanyl)-N-propylpyrimidin-2-amine
SMILESCCCNc1ncc(Cl)c(SCCS(C)(=O)=O)n1
InChIInChI=1S/C10H16ClN3O2S2/c1-3-4-12-10-13-7-8(11)9(14-10)17-5-6-18(2,15)16/h7H,3-6H2,1-2H3,(H,12,13,14)
InChIKeyLFJNFZKELKQGRD-UHFFFAOYSA-N
MW309.84 g/mol
LogP2.09
Rot. Bonds7

About 5-chloro-4-(2-methylsulfonylethylsulfanyl)-N-propylpyrimidin-2-amine

5-chloro-4-(2-methylsulfonylethylsulfanyl)-N-propylpyrimidin-2-amine (PubChem CID 80883328) has the molecular formula C10H16ClN3O2S2 and a molecular weight of 309.84 g/mol. Its IUPAC name is 5-chloro-4-(2-methylsulfonylethylsulfanyl)-N-propylpyrimidin-2-amine.

Molecular Properties

Compound Name5-chloro-4-(2-methylsulfonylethylsulfanyl)-N-propylpyrimidin-2-amine
PubChem CID80883328
Molecular FormulaC10H16ClN3O2S2
Molecular Weight309.84 g/mol
Exact Mass309.04
IUPAC Name5-chloro-4-(2-methylsulfonylethylsulfanyl)-N-propylpyrimidin-2-amine
SMILESCCCNc1ncc(Cl)c(SCCS(C)(=O)=O)n1
InChIInChI=1S/C10H16ClN3O2S2/c1-3-4-12-10-13-7-8(11)9(14-10)17-5-6-18(2,15)16/h7H,3-6H2,1-2H3,(H,12,13,14)
InChIKeyLFJNFZKELKQGRD-UHFFFAOYSA-N
XLogP2.09
TPSA71.95 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.84
LogP ≤ 52.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-4-(2-methylsulfonylethylsulfanyl)-N-propylpyrimidin-2-amine?
The IUPAC name of 5-chloro-4-(2-methylsulfonylethylsulfanyl)-N-propylpyrimidin-2-amine (CID 80883328) is 5-chloro-4-(2-methylsulfonylethylsulfanyl)-N-propylpyrimidin-2-amine.
What is the SMILES notation for 5-chloro-4-(2-methylsulfonylethylsulfanyl)-N-propylpyrimidin-2-amine?
The canonical SMILES for 5-chloro-4-(2-methylsulfonylethylsulfanyl)-N-propylpyrimidin-2-amine is CCCNc1ncc(Cl)c(SCCS(C)(=O)=O)n1.
What is the InChIKey of 5-chloro-4-(2-methylsulfonylethylsulfanyl)-N-propylpyrimidin-2-amine?
The InChIKey is LFJNFZKELKQGRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16ClN3O2S2/c1-3-4-12-10-13-7-8(11)9(14-10)17-5-6-18(2,15)16/h7H,3-6H2,1-2H3,(H,12,13,14).
What are the key properties of 5-chloro-4-(2-methylsulfonylethylsulfanyl)-N-propylpyrimidin-2-amine?
5-chloro-4-(2-methylsulfonylethylsulfanyl)-N-propylpyrimidin-2-amine has a molecular weight of 309.84 g/mol, XLogP of 2.09, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-4-(2-methylsulfonylethylsulfanyl)-N-propylpyrimidin-2-amine is sourced from PubChem (CID 80883328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).