1-[2-methylsulfanyl-6-(propylamino)pyrimidin-4-yl]pyrrolidine-3,4-diol

C12H20N4O2S — CID 106674572

IUPAC1-[2-methylsulfanyl-6-(propylamino)pyrimidin-4-yl]pyrrolidine-3,4-diol
SMILESCCCNc1cc(N2CC(O)C(O)C2)nc(SC)n1
InChIInChI=1S/C12H20N4O2S/c1-3-4-13-10-5-11(15-12(14-10)19-2)16-6-8(17)9(18)7-16/h5,8-9,17-18H,3-4,6-7H2,1-2H3,(H,13,14,15)
InChIKeyJKAVIODPZMDJQM-UHFFFAOYSA-N
MW284.38 g/mol
LogP0.56
Rot. Bonds5

About 1-[2-methylsulfanyl-6-(propylamino)pyrimidin-4-yl]pyrrolidine-3,4-diol

1-[2-methylsulfanyl-6-(propylamino)pyrimidin-4-yl]pyrrolidine-3,4-diol (PubChem CID 106674572) has the molecular formula C12H20N4O2S and a molecular weight of 284.38 g/mol. Its IUPAC name is 1-[2-methylsulfanyl-6-(propylamino)pyrimidin-4-yl]pyrrolidine-3,4-diol.

Molecular Properties

Compound Name1-[2-methylsulfanyl-6-(propylamino)pyrimidin-4-yl]pyrrolidine-3,4-diol
PubChem CID106674572
Molecular FormulaC12H20N4O2S
Molecular Weight284.38 g/mol
Exact Mass284.13
IUPAC Name1-[2-methylsulfanyl-6-(propylamino)pyrimidin-4-yl]pyrrolidine-3,4-diol
SMILESCCCNc1cc(N2CC(O)C(O)C2)nc(SC)n1
InChIInChI=1S/C12H20N4O2S/c1-3-4-13-10-5-11(15-12(14-10)19-2)16-6-8(17)9(18)7-16/h5,8-9,17-18H,3-4,6-7H2,1-2H3,(H,13,14,15)
InChIKeyJKAVIODPZMDJQM-UHFFFAOYSA-N
XLogP0.56
TPSA81.51 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.38
LogP ≤ 50.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

6-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-2-methylsulfanyl-N-propylpyrimidin-4-amine
CID 104961797
1-[6-(propylamino)-2-(trifluoromethyl)pyrimidin-4-yl]pyrrolidine-3,4-diol
CID 106773424
6-(2-methylpyrrolidin-1-yl)-2-methylsulfanyl-N-propylpyrimidin-4-amine
CID 80791344
6-N-methyl-2-methylsulfanyl-4-N-propylpyrimidine-4,6-diamine
CID 80765356
6-(2,2-dimethylmorpholin-4-yl)-2-methylsulfanyl-N-propylpyrimidin-4-amine
CID 80789621
5-[[2-methylsulfanyl-6-(propylamino)pyrimidin-4-yl]amino]pentan-2-ol
CID 106138292
2-methylsulfanyl-N-propyl-6-(2-propylpiperidin-1-yl)pyrimidin-4-amine
CID 83045067
2-[[2-methylsulfanyl-6-(propylamino)pyrimidin-4-yl]amino]cyclohexan-1-ol
CID 80826651
1-[6-(ethylamino)-2-propylpyrimidin-4-yl]pyrrolidine-3,4-diol
CID 106674486
2-methylsulfanyl-4-N-(2-methylsulfanylethyl)-6-N-propylpyrimidine-4,6-diamine
CID 80838992
4-N-(3-cyclopentylpropyl)-2-methylsulfanyl-6-N-propylpyrimidine-4,6-diamine
CID 106014890
6-(3-aminoazetidin-1-yl)-4-N-propylpyrimidine-2,4-diamine
CID 67157216

Frequently Asked Questions

What is the IUPAC name of 1-[2-methylsulfanyl-6-(propylamino)pyrimidin-4-yl]pyrrolidine-3,4-diol?
The IUPAC name of 1-[2-methylsulfanyl-6-(propylamino)pyrimidin-4-yl]pyrrolidine-3,4-diol (CID 106674572) is 1-[2-methylsulfanyl-6-(propylamino)pyrimidin-4-yl]pyrrolidine-3,4-diol.
What is the SMILES notation for 1-[2-methylsulfanyl-6-(propylamino)pyrimidin-4-yl]pyrrolidine-3,4-diol?
The canonical SMILES for 1-[2-methylsulfanyl-6-(propylamino)pyrimidin-4-yl]pyrrolidine-3,4-diol is CCCNc1cc(N2CC(O)C(O)C2)nc(SC)n1.
What is the InChIKey of 1-[2-methylsulfanyl-6-(propylamino)pyrimidin-4-yl]pyrrolidine-3,4-diol?
The InChIKey is JKAVIODPZMDJQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N4O2S/c1-3-4-13-10-5-11(15-12(14-10)19-2)16-6-8(17)9(18)7-16/h5,8-9,17-18H,3-4,6-7H2,1-2H3,(H,13,14,15).
What are the key properties of 1-[2-methylsulfanyl-6-(propylamino)pyrimidin-4-yl]pyrrolidine-3,4-diol?
1-[2-methylsulfanyl-6-(propylamino)pyrimidin-4-yl]pyrrolidine-3,4-diol has a molecular weight of 284.38 g/mol, XLogP of 0.56, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-methylsulfanyl-6-(propylamino)pyrimidin-4-yl]pyrrolidine-3,4-diol is sourced from PubChem (CID 106674572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).