3-[2-[[2-(methoxymethyl)-6-(methylamino)pyrimidin-4-yl]amino]ethylsulfanyl]propan-1-ol

C12H22N4O2S — CID 106311799

IUPAC3-[2-[[2-(methoxymethyl)-6-(methylamino)pyrimidin-4-yl]amino]ethylsulfanyl]propan-1-ol
SMILESCNc1cc(NCCSCCCO)nc(COC)n1
InChIInChI=1S/C12H22N4O2S/c1-13-10-8-11(16-12(15-10)9-18-2)14-4-7-19-6-3-5-17/h8,17H,3-7,9H2,1-2H3,(H2,13,14,15,16)
InChIKeyVFFTVTDQPLHCFF-UHFFFAOYSA-N
MW286.40 g/mol
LogP1.19
Rot. Bonds10

About 3-[2-[[2-(methoxymethyl)-6-(methylamino)pyrimidin-4-yl]amino]ethylsulfanyl]propan-1-ol

3-[2-[[2-(methoxymethyl)-6-(methylamino)pyrimidin-4-yl]amino]ethylsulfanyl]propan-1-ol (PubChem CID 106311799) has the molecular formula C12H22N4O2S and a molecular weight of 286.40 g/mol. Its IUPAC name is 3-[2-[[2-(methoxymethyl)-6-(methylamino)pyrimidin-4-yl]amino]ethylsulfanyl]propan-1-ol.

Molecular Properties

Compound Name3-[2-[[2-(methoxymethyl)-6-(methylamino)pyrimidin-4-yl]amino]ethylsulfanyl]propan-1-ol
PubChem CID106311799
Molecular FormulaC12H22N4O2S
Molecular Weight286.40 g/mol
Exact Mass286.15
IUPAC Name3-[2-[[2-(methoxymethyl)-6-(methylamino)pyrimidin-4-yl]amino]ethylsulfanyl]propan-1-ol
SMILESCNc1cc(NCCSCCCO)nc(COC)n1
InChIInChI=1S/C12H22N4O2S/c1-13-10-8-11(16-12(15-10)9-18-2)14-4-7-19-6-3-5-17/h8,17H,3-7,9H2,1-2H3,(H2,13,14,15,16)
InChIKeyVFFTVTDQPLHCFF-UHFFFAOYSA-N
XLogP1.19
TPSA79.30 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.40
LogP ≤ 51.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

3-[2-[[2-(methoxymethyl)-6-(propylamino)pyrimidin-4-yl]amino]ethylsulfanyl]propan-1-ol
CID 106311652
3-[2-[[6-hydrazinyl-2-(methoxymethyl)pyrimidin-4-yl]amino]ethylsulfanyl]propan-1-ol
CID 106311903
3-[2-[[6-amino-2-(methoxymethyl)pyrimidin-4-yl]amino]ethylsulfanyl]propan-1-ol
CID 104696769
4-N-[2-(dimethylamino)ethyl]-2-(methoxymethyl)-6-N-methylpyrimidine-4,6-diamine
CID 113401298
4-[[2-(methoxymethyl)-6-(methylamino)pyrimidin-4-yl]amino]-3,3-dimethylbutan-1-ol
CID 106149886
2-(methoxymethyl)-6-N-methyl-4-N-(3,3,3-trifluoropropyl)pyrimidine-4,6-diamine
CID 113401488
1-[[2-(methoxymethyl)-6-(methylamino)pyrimidin-4-yl]amino]-2-methyl-3-methylsulfanylpropan-2-ol
CID 106248979
3-[2-[[2-methylsulfanyl-6-(propylamino)pyrimidin-4-yl]amino]ethylsulfanyl]propan-1-ol
CID 106311792
3-methoxy-2-[[2-(methoxymethyl)-6-(methylamino)pyrimidin-4-yl]amino]propan-1-ol
CID 114157112
6-[[2-ethyl-6-(methylamino)pyrimidin-4-yl]amino]hexan-1-ol
CID 114009544
5-[[2-ethyl-6-(methylamino)pyrimidin-4-yl]amino]pentan-1-ol
CID 107324238
3-[2-[(4,6-dimethoxypyrimidin-2-yl)amino]ethylsulfanyl]propan-1-ol
CID 103824456

Frequently Asked Questions

What is the IUPAC name of 3-[2-[[2-(methoxymethyl)-6-(methylamino)pyrimidin-4-yl]amino]ethylsulfanyl]propan-1-ol?
The IUPAC name of 3-[2-[[2-(methoxymethyl)-6-(methylamino)pyrimidin-4-yl]amino]ethylsulfanyl]propan-1-ol (CID 106311799) is 3-[2-[[2-(methoxymethyl)-6-(methylamino)pyrimidin-4-yl]amino]ethylsulfanyl]propan-1-ol.
What is the SMILES notation for 3-[2-[[2-(methoxymethyl)-6-(methylamino)pyrimidin-4-yl]amino]ethylsulfanyl]propan-1-ol?
The canonical SMILES for 3-[2-[[2-(methoxymethyl)-6-(methylamino)pyrimidin-4-yl]amino]ethylsulfanyl]propan-1-ol is CNc1cc(NCCSCCCO)nc(COC)n1.
What is the InChIKey of 3-[2-[[2-(methoxymethyl)-6-(methylamino)pyrimidin-4-yl]amino]ethylsulfanyl]propan-1-ol?
The InChIKey is VFFTVTDQPLHCFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N4O2S/c1-13-10-8-11(16-12(15-10)9-18-2)14-4-7-19-6-3-5-17/h8,17H,3-7,9H2,1-2H3,(H2,13,14,15,16).
What are the key properties of 3-[2-[[2-(methoxymethyl)-6-(methylamino)pyrimidin-4-yl]amino]ethylsulfanyl]propan-1-ol?
3-[2-[[2-(methoxymethyl)-6-(methylamino)pyrimidin-4-yl]amino]ethylsulfanyl]propan-1-ol has a molecular weight of 286.40 g/mol, XLogP of 1.19, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[[2-(methoxymethyl)-6-(methylamino)pyrimidin-4-yl]amino]ethylsulfanyl]propan-1-ol is sourced from PubChem (CID 106311799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).