3-[2-[(4,6-dimethoxypyrimidin-2-yl)amino]ethylsulfanyl]propan-1-ol

C11H19N3O3S — CID 103824456

IUPAC3-[2-[(4,6-dimethoxypyrimidin-2-yl)amino]ethylsulfanyl]propan-1-ol
SMILESCOc1cc(OC)nc(NCCSCCCO)n1
InChIInChI=1S/C11H19N3O3S/c1-16-9-8-10(17-2)14-11(13-9)12-4-7-18-6-3-5-15/h8,15H,3-7H2,1-2H3,(H,12,13,14)
InChIKeyCWONNBSBZJRSCT-UHFFFAOYSA-N
MW273.36 g/mol
LogP1.02
Rot. Bonds9

About 3-[2-[(4,6-dimethoxypyrimidin-2-yl)amino]ethylsulfanyl]propan-1-ol

3-[2-[(4,6-dimethoxypyrimidin-2-yl)amino]ethylsulfanyl]propan-1-ol (PubChem CID 103824456) has the molecular formula C11H19N3O3S and a molecular weight of 273.36 g/mol. Its IUPAC name is 3-[2-[(4,6-dimethoxypyrimidin-2-yl)amino]ethylsulfanyl]propan-1-ol.

Molecular Properties

Compound Name3-[2-[(4,6-dimethoxypyrimidin-2-yl)amino]ethylsulfanyl]propan-1-ol
PubChem CID103824456
Molecular FormulaC11H19N3O3S
Molecular Weight273.36 g/mol
Exact Mass273.11
IUPAC Name3-[2-[(4,6-dimethoxypyrimidin-2-yl)amino]ethylsulfanyl]propan-1-ol
SMILESCOc1cc(OC)nc(NCCSCCCO)n1
InChIInChI=1S/C11H19N3O3S/c1-16-9-8-10(17-2)14-11(13-9)12-4-7-18-6-3-5-15/h8,15H,3-7H2,1-2H3,(H,12,13,14)
InChIKeyCWONNBSBZJRSCT-UHFFFAOYSA-N
XLogP1.02
TPSA76.50 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.36
LogP ≤ 51.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

4,6-dimethoxy-N-(2-prop-2-enylsulfanylethyl)pyrimidin-2-amine
CID 106430202
3-[2-[(4-amino-6-bromopyrimidin-2-yl)amino]ethylsulfanyl]propan-1-ol
CID 106311435
6-[(4-methoxy-6-methylpyrimidin-2-yl)amino]hexan-1-ol
CID 113351651
N-butyl-4,6-dimethoxypyrimidin-2-amine
CID 19737713
N-(4,6-dimethoxypyrimidin-2-yl)-N',N'-dimethylpropane-1,3-diamine
CID 113292899
3-(4,6-dimethoxypyrimidin-2-yl)sulfanylpropan-1-ol
CID 115355266
4,6-dimethoxy-N-(2-phenylsulfanylethyl)pyrimidin-2-amine
CID 115354984
N-decyl-4,6-dimethoxypyrimidin-2-amine
CID 115355214
N'-(4,6-dimethoxypyrimidin-2-yl)pentane-1,5-diamine
CID 107323661
3-[2-[[4-(dimethylamino)-6-(trifluoromethyl)pyrimidin-2-yl]amino]ethylsulfanyl]propan-1-ol
CID 111104935
3-[2-[[2-(methoxymethyl)-6-(propylamino)pyrimidin-4-yl]amino]ethylsulfanyl]propan-1-ol
CID 106311652
3-[2-[[2-(methoxymethyl)-6-(methylamino)pyrimidin-4-yl]amino]ethylsulfanyl]propan-1-ol
CID 106311799

Frequently Asked Questions

What is the IUPAC name of 3-[2-[(4,6-dimethoxypyrimidin-2-yl)amino]ethylsulfanyl]propan-1-ol?
The IUPAC name of 3-[2-[(4,6-dimethoxypyrimidin-2-yl)amino]ethylsulfanyl]propan-1-ol (CID 103824456) is 3-[2-[(4,6-dimethoxypyrimidin-2-yl)amino]ethylsulfanyl]propan-1-ol.
What is the SMILES notation for 3-[2-[(4,6-dimethoxypyrimidin-2-yl)amino]ethylsulfanyl]propan-1-ol?
The canonical SMILES for 3-[2-[(4,6-dimethoxypyrimidin-2-yl)amino]ethylsulfanyl]propan-1-ol is COc1cc(OC)nc(NCCSCCCO)n1.
What is the InChIKey of 3-[2-[(4,6-dimethoxypyrimidin-2-yl)amino]ethylsulfanyl]propan-1-ol?
The InChIKey is CWONNBSBZJRSCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19N3O3S/c1-16-9-8-10(17-2)14-11(13-9)12-4-7-18-6-3-5-15/h8,15H,3-7H2,1-2H3,(H,12,13,14).
What are the key properties of 3-[2-[(4,6-dimethoxypyrimidin-2-yl)amino]ethylsulfanyl]propan-1-ol?
3-[2-[(4,6-dimethoxypyrimidin-2-yl)amino]ethylsulfanyl]propan-1-ol has a molecular weight of 273.36 g/mol, XLogP of 1.02, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[(4,6-dimethoxypyrimidin-2-yl)amino]ethylsulfanyl]propan-1-ol is sourced from PubChem (CID 103824456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).