2,5-dimethyl-4-N-(2-methylsulfonylethyl)-6-N-propylpyrimidine-4,6-diamine

C12H22N4O2S — CID 80791800

IUPAC2,5-dimethyl-4-N-(2-methylsulfonylethyl)-6-N-propylpyrimidine-4,6-diamine
SMILESCCCNc1nc(C)nc(NCCS(C)(=O)=O)c1C
InChIInChI=1S/C12H22N4O2S/c1-5-6-13-11-9(2)12(16-10(3)15-11)14-7-8-19(4,17)18/h5-8H2,1-4H3,(H2,13,14,15,16)
InChIKeyJMVJNDGPZODBSM-UHFFFAOYSA-N
MW286.40 g/mol
LogP1.37
Rot. Bonds7

About 2,5-dimethyl-4-N-(2-methylsulfonylethyl)-6-N-propylpyrimidine-4,6-diamine

2,5-dimethyl-4-N-(2-methylsulfonylethyl)-6-N-propylpyrimidine-4,6-diamine (PubChem CID 80791800) has the molecular formula C12H22N4O2S and a molecular weight of 286.40 g/mol. Its IUPAC name is 2,5-dimethyl-4-N-(2-methylsulfonylethyl)-6-N-propylpyrimidine-4,6-diamine.

Molecular Properties

Compound Name2,5-dimethyl-4-N-(2-methylsulfonylethyl)-6-N-propylpyrimidine-4,6-diamine
PubChem CID80791800
Molecular FormulaC12H22N4O2S
Molecular Weight286.40 g/mol
Exact Mass286.15
IUPAC Name2,5-dimethyl-4-N-(2-methylsulfonylethyl)-6-N-propylpyrimidine-4,6-diamine
SMILESCCCNc1nc(C)nc(NCCS(C)(=O)=O)c1C
InChIInChI=1S/C12H22N4O2S/c1-5-6-13-11-9(2)12(16-10(3)15-11)14-7-8-19(4,17)18/h5-8H2,1-4H3,(H2,13,14,15,16)
InChIKeyJMVJNDGPZODBSM-UHFFFAOYSA-N
XLogP1.37
TPSA83.98 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.40
LogP ≤ 51.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2,5-dimethyl-4-N-(2-methylsulfonylethyl)-6-N-propylpyrimidine-4,6-diamine?
The IUPAC name of 2,5-dimethyl-4-N-(2-methylsulfonylethyl)-6-N-propylpyrimidine-4,6-diamine (CID 80791800) is 2,5-dimethyl-4-N-(2-methylsulfonylethyl)-6-N-propylpyrimidine-4,6-diamine.
What is the SMILES notation for 2,5-dimethyl-4-N-(2-methylsulfonylethyl)-6-N-propylpyrimidine-4,6-diamine?
The canonical SMILES for 2,5-dimethyl-4-N-(2-methylsulfonylethyl)-6-N-propylpyrimidine-4,6-diamine is CCCNc1nc(C)nc(NCCS(C)(=O)=O)c1C.
What is the InChIKey of 2,5-dimethyl-4-N-(2-methylsulfonylethyl)-6-N-propylpyrimidine-4,6-diamine?
The InChIKey is JMVJNDGPZODBSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N4O2S/c1-5-6-13-11-9(2)12(16-10(3)15-11)14-7-8-19(4,17)18/h5-8H2,1-4H3,(H2,13,14,15,16).
What are the key properties of 2,5-dimethyl-4-N-(2-methylsulfonylethyl)-6-N-propylpyrimidine-4,6-diamine?
2,5-dimethyl-4-N-(2-methylsulfonylethyl)-6-N-propylpyrimidine-4,6-diamine has a molecular weight of 286.40 g/mol, XLogP of 1.37, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-dimethyl-4-N-(2-methylsulfonylethyl)-6-N-propylpyrimidine-4,6-diamine is sourced from PubChem (CID 80791800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).