6-(2-methylsulfonylethylsulfanyl)-5-propan-2-yl-N-propylpyrimidin-4-amine

C13H23N3O2S2 — CID 80883829

IUPAC6-(2-methylsulfonylethylsulfanyl)-5-propan-2-yl-N-propylpyrimidin-4-amine
SMILESCCCNc1ncnc(SCCS(C)(=O)=O)c1C(C)C
InChIInChI=1S/C13H23N3O2S2/c1-5-6-14-12-11(10(2)3)13(16-9-15-12)19-7-8-20(4,17)18/h9-10H,5-8H2,1-4H3,(H,14,15,16)
InChIKeyFQSALBBXRIGUJU-UHFFFAOYSA-N
MW317.48 g/mol
LogP2.56
Rot. Bonds8

About 6-(2-methylsulfonylethylsulfanyl)-5-propan-2-yl-N-propylpyrimidin-4-amine

6-(2-methylsulfonylethylsulfanyl)-5-propan-2-yl-N-propylpyrimidin-4-amine (PubChem CID 80883829) has the molecular formula C13H23N3O2S2 and a molecular weight of 317.48 g/mol. Its IUPAC name is 6-(2-methylsulfonylethylsulfanyl)-5-propan-2-yl-N-propylpyrimidin-4-amine.

Molecular Properties

Compound Name6-(2-methylsulfonylethylsulfanyl)-5-propan-2-yl-N-propylpyrimidin-4-amine
PubChem CID80883829
Molecular FormulaC13H23N3O2S2
Molecular Weight317.48 g/mol
Exact Mass317.12
IUPAC Name6-(2-methylsulfonylethylsulfanyl)-5-propan-2-yl-N-propylpyrimidin-4-amine
SMILESCCCNc1ncnc(SCCS(C)(=O)=O)c1C(C)C
InChIInChI=1S/C13H23N3O2S2/c1-5-6-14-12-11(10(2)3)13(16-9-15-12)19-7-8-20(4,17)18/h9-10H,5-8H2,1-4H3,(H,14,15,16)
InChIKeyFQSALBBXRIGUJU-UHFFFAOYSA-N
XLogP2.56
TPSA71.95 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.48
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

5-ethyl-6-(2-methylsulfonylethylsulfanyl)-N-propylpyrimidin-4-amine
CID 80883437
4-N-(2-methylsulfonylethyl)-5-propan-2-yl-6-N-propylpyrimidine-4,6-diamine
CID 80790474
3-[5-propan-2-yl-6-(propylamino)pyrimidin-4-yl]sulfanylpropane-1,2-diol
CID 80894857
3-[5-propan-2-yl-6-(propylamino)pyrimidin-4-yl]sulfanylbutan-2-ol
CID 107772902
5-bromo-4-N-(2-methylsulfonylethyl)-6-N-propylpyrimidine-4,6-diamine
CID 114072014
6-(2-methylphenyl)sulfanyl-5-propan-2-yl-N-propylpyrimidin-4-amine
CID 80873139
2-[[6-(ethylamino)-5-propan-2-ylpyrimidin-4-yl]amino]ethanesulfonamide
CID 80787854
4-N-hexyl-5-propan-2-yl-6-N-propylpyrimidine-4,6-diamine
CID 80836424
6-[(3-chloro-2-pyridinyl)sulfanyl]-5-propan-2-yl-N-propylpyrimidin-4-amine
CID 80888443
5-chloro-4-(2-methylsulfonylethylsulfanyl)-N-propylpyrimidin-2-amine
CID 80883328
4-N-butan-2-yl-5-propan-2-yl-6-N-propylpyrimidine-4,6-diamine
CID 80765380
6-ethylsulfanyl-5-methyl-N-propylpyrimidin-4-amine
CID 80887936

Frequently Asked Questions

What is the IUPAC name of 6-(2-methylsulfonylethylsulfanyl)-5-propan-2-yl-N-propylpyrimidin-4-amine?
The IUPAC name of 6-(2-methylsulfonylethylsulfanyl)-5-propan-2-yl-N-propylpyrimidin-4-amine (CID 80883829) is 6-(2-methylsulfonylethylsulfanyl)-5-propan-2-yl-N-propylpyrimidin-4-amine.
What is the SMILES notation for 6-(2-methylsulfonylethylsulfanyl)-5-propan-2-yl-N-propylpyrimidin-4-amine?
The canonical SMILES for 6-(2-methylsulfonylethylsulfanyl)-5-propan-2-yl-N-propylpyrimidin-4-amine is CCCNc1ncnc(SCCS(C)(=O)=O)c1C(C)C.
What is the InChIKey of 6-(2-methylsulfonylethylsulfanyl)-5-propan-2-yl-N-propylpyrimidin-4-amine?
The InChIKey is FQSALBBXRIGUJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23N3O2S2/c1-5-6-14-12-11(10(2)3)13(16-9-15-12)19-7-8-20(4,17)18/h9-10H,5-8H2,1-4H3,(H,14,15,16).
What are the key properties of 6-(2-methylsulfonylethylsulfanyl)-5-propan-2-yl-N-propylpyrimidin-4-amine?
6-(2-methylsulfonylethylsulfanyl)-5-propan-2-yl-N-propylpyrimidin-4-amine has a molecular weight of 317.48 g/mol, XLogP of 2.56, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2-methylsulfonylethylsulfanyl)-5-propan-2-yl-N-propylpyrimidin-4-amine is sourced from PubChem (CID 80883829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).