3-[2-ethyl-5-methyl-6-(propylamino)pyrimidin-4-yl]sulfanylpropane-1,2-diol

C13H23N3O2S — CID 80994777

IUPAC3-[2-ethyl-5-methyl-6-(propylamino)pyrimidin-4-yl]sulfanylpropane-1,2-diol
SMILESCCCNc1nc(CC)nc(SCC(O)CO)c1C
InChIInChI=1S/C13H23N3O2S/c1-4-6-14-12-9(3)13(16-11(5-2)15-12)19-8-10(18)7-17/h10,17-18H,4-8H2,1-3H3,(H,14,15,16)
InChIKeyVAIFWGJMFHOABB-UHFFFAOYSA-N
MW285.41 g/mol
LogP1.61
Rot. Bonds8

About 3-[2-ethyl-5-methyl-6-(propylamino)pyrimidin-4-yl]sulfanylpropane-1,2-diol

3-[2-ethyl-5-methyl-6-(propylamino)pyrimidin-4-yl]sulfanylpropane-1,2-diol (PubChem CID 80994777) has the molecular formula C13H23N3O2S and a molecular weight of 285.41 g/mol. Its IUPAC name is 3-[2-ethyl-5-methyl-6-(propylamino)pyrimidin-4-yl]sulfanylpropane-1,2-diol.

Molecular Properties

Compound Name3-[2-ethyl-5-methyl-6-(propylamino)pyrimidin-4-yl]sulfanylpropane-1,2-diol
PubChem CID80994777
Molecular FormulaC13H23N3O2S
Molecular Weight285.41 g/mol
Exact Mass285.15
IUPAC Name3-[2-ethyl-5-methyl-6-(propylamino)pyrimidin-4-yl]sulfanylpropane-1,2-diol
SMILESCCCNc1nc(CC)nc(SCC(O)CO)c1C
InChIInChI=1S/C13H23N3O2S/c1-4-6-14-12-9(3)13(16-11(5-2)15-12)19-8-10(18)7-17/h10,17-18H,4-8H2,1-3H3,(H,14,15,16)
InChIKeyVAIFWGJMFHOABB-UHFFFAOYSA-N
XLogP1.61
TPSA78.27 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.41
LogP ≤ 51.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

3-[[2-ethyl-5-methyl-6-(propylamino)pyrimidin-4-yl]amino]-2-methylpropan-1-ol
CID 80992450
3-(6-amino-5-methyl-2-propylpyrimidin-4-yl)sulfanylpropane-1,2-diol
CID 80995776
1-[[2-ethyl-5-methyl-6-(propylamino)pyrimidin-4-yl]amino]-4-methylpentan-2-ol
CID 107159660
6-N,2-diethyl-5-methyl-4-N-propylpyrimidine-4,6-diamine
CID 80980725
3-[5-propan-2-yl-6-(propylamino)pyrimidin-4-yl]sulfanylpropane-1,2-diol
CID 80894857
2-ethyl-6-N,5-dimethyl-4-N-propylpyrimidine-4,6-diamine
CID 80982045
2-ethyl-5-methyl-4-N-(2-methyl-3-methylsulfanylpropyl)-6-N-propylpyrimidine-4,6-diamine
CID 80985227
3-[5-methyl-2-propyl-6-(propylamino)pyrimidin-4-yl]sulfanylbutan-2-ol
CID 107772924
2-ethyl-5-methyl-N-propyl-6-(1,3-thiazol-2-ylsulfanyl)pyrimidin-4-amine
CID 80990587
4-N-(2,2-difluoroethyl)-2-ethyl-5-methyl-6-N-propylpyrimidine-4,6-diamine
CID 113304250
2-[[2-ethyl-5-methyl-6-(propylamino)pyrimidin-4-yl]amino]-N-methylacetamide
CID 80993763
1-[[2-ethyl-5-methyl-6-(propylamino)pyrimidin-4-yl]-methylamino]propan-2-ol
CID 80982738

Frequently Asked Questions

What is the IUPAC name of 3-[2-ethyl-5-methyl-6-(propylamino)pyrimidin-4-yl]sulfanylpropane-1,2-diol?
The IUPAC name of 3-[2-ethyl-5-methyl-6-(propylamino)pyrimidin-4-yl]sulfanylpropane-1,2-diol (CID 80994777) is 3-[2-ethyl-5-methyl-6-(propylamino)pyrimidin-4-yl]sulfanylpropane-1,2-diol.
What is the SMILES notation for 3-[2-ethyl-5-methyl-6-(propylamino)pyrimidin-4-yl]sulfanylpropane-1,2-diol?
The canonical SMILES for 3-[2-ethyl-5-methyl-6-(propylamino)pyrimidin-4-yl]sulfanylpropane-1,2-diol is CCCNc1nc(CC)nc(SCC(O)CO)c1C.
What is the InChIKey of 3-[2-ethyl-5-methyl-6-(propylamino)pyrimidin-4-yl]sulfanylpropane-1,2-diol?
The InChIKey is VAIFWGJMFHOABB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23N3O2S/c1-4-6-14-12-9(3)13(16-11(5-2)15-12)19-8-10(18)7-17/h10,17-18H,4-8H2,1-3H3,(H,14,15,16).
What are the key properties of 3-[2-ethyl-5-methyl-6-(propylamino)pyrimidin-4-yl]sulfanylpropane-1,2-diol?
3-[2-ethyl-5-methyl-6-(propylamino)pyrimidin-4-yl]sulfanylpropane-1,2-diol has a molecular weight of 285.41 g/mol, XLogP of 1.61, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-ethyl-5-methyl-6-(propylamino)pyrimidin-4-yl]sulfanylpropane-1,2-diol is sourced from PubChem (CID 80994777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).