3-[6-(methylamino)-2-propan-2-ylpyrimidin-4-yl]sulfanylpropane-1,2-diol

C11H19N3O2S — CID 80963754

IUPAC3-[6-(methylamino)-2-propan-2-ylpyrimidin-4-yl]sulfanylpropane-1,2-diol
SMILESCNc1cc(SCC(O)CO)nc(C(C)C)n1
InChIInChI=1S/C11H19N3O2S/c1-7(2)11-13-9(12-3)4-10(14-11)17-6-8(16)5-15/h4,7-8,15-16H,5-6H2,1-3H3,(H,12,13,14)
InChIKeyDUGVXVSUFLXVEE-UHFFFAOYSA-N
MW257.36 g/mol
LogP1.09
Rot. Bonds6

About 3-[6-(methylamino)-2-propan-2-ylpyrimidin-4-yl]sulfanylpropane-1,2-diol

3-[6-(methylamino)-2-propan-2-ylpyrimidin-4-yl]sulfanylpropane-1,2-diol (PubChem CID 80963754) has the molecular formula C11H19N3O2S and a molecular weight of 257.36 g/mol. Its IUPAC name is 3-[6-(methylamino)-2-propan-2-ylpyrimidin-4-yl]sulfanylpropane-1,2-diol.

Molecular Properties

Compound Name3-[6-(methylamino)-2-propan-2-ylpyrimidin-4-yl]sulfanylpropane-1,2-diol
PubChem CID80963754
Molecular FormulaC11H19N3O2S
Molecular Weight257.36 g/mol
Exact Mass257.12
IUPAC Name3-[6-(methylamino)-2-propan-2-ylpyrimidin-4-yl]sulfanylpropane-1,2-diol
SMILESCNc1cc(SCC(O)CO)nc(C(C)C)n1
InChIInChI=1S/C11H19N3O2S/c1-7(2)11-13-9(12-3)4-10(14-11)17-6-8(16)5-15/h4,7-8,15-16H,5-6H2,1-3H3,(H,12,13,14)
InChIKeyDUGVXVSUFLXVEE-UHFFFAOYSA-N
XLogP1.09
TPSA78.27 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.36
LogP ≤ 51.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

6-ethylsulfanyl-N-methyl-2-propan-2-ylpyrimidin-4-amine
CID 80962306
3-(6-hydrazinyl-2-propan-2-ylpyrimidin-4-yl)sulfanyl-2-methylpropan-1-ol
CID 80980092
3-(2-ethyl-6-hydrazinylpyrimidin-4-yl)sulfanylpropane-1,2-diol
CID 80938523
3-[6-(ethylamino)-2-methylsulfanylpyrimidin-4-yl]sulfanylpropane-1,2-diol
CID 80895045
(2R)-3-(6-chloro-2-methylpyrimidin-4-yl)sulfanylpropane-1,2-diol
CID 97049200
N-methyl-6-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]-2-propan-2-ylpyrimidin-4-amine
CID 113431996
3-[6-(ethylamino)-2-phenylpyrimidin-4-yl]sulfanylpropane-1,2-diol
CID 115916082
3-[(3-propan-2-yl-1,2,4-thiadiazol-5-yl)sulfanyl]propane-1,2-diol
CID 79682181
6-(2,5-dimethylpyrazol-3-yl)sulfanyl-N-methyl-2-propan-2-ylpyrimidin-4-amine
CID 80963164
N-ethyl-6-(3-methylbutylsulfanyl)-2-propan-2-ylpyrimidin-4-amine
CID 107765976
2,2-difluoro-3-[[6-(methylamino)-2-propan-2-ylpyrimidin-4-yl]amino]propan-1-ol
CID 106179429
N-methyl-6-(2-methylbutylsulfanyl)-2-propylpyrimidin-4-amine
CID 107765749

Frequently Asked Questions

What is the IUPAC name of 3-[6-(methylamino)-2-propan-2-ylpyrimidin-4-yl]sulfanylpropane-1,2-diol?
The IUPAC name of 3-[6-(methylamino)-2-propan-2-ylpyrimidin-4-yl]sulfanylpropane-1,2-diol (CID 80963754) is 3-[6-(methylamino)-2-propan-2-ylpyrimidin-4-yl]sulfanylpropane-1,2-diol.
What is the SMILES notation for 3-[6-(methylamino)-2-propan-2-ylpyrimidin-4-yl]sulfanylpropane-1,2-diol?
The canonical SMILES for 3-[6-(methylamino)-2-propan-2-ylpyrimidin-4-yl]sulfanylpropane-1,2-diol is CNc1cc(SCC(O)CO)nc(C(C)C)n1.
What is the InChIKey of 3-[6-(methylamino)-2-propan-2-ylpyrimidin-4-yl]sulfanylpropane-1,2-diol?
The InChIKey is DUGVXVSUFLXVEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19N3O2S/c1-7(2)11-13-9(12-3)4-10(14-11)17-6-8(16)5-15/h4,7-8,15-16H,5-6H2,1-3H3,(H,12,13,14).
What are the key properties of 3-[6-(methylamino)-2-propan-2-ylpyrimidin-4-yl]sulfanylpropane-1,2-diol?
3-[6-(methylamino)-2-propan-2-ylpyrimidin-4-yl]sulfanylpropane-1,2-diol has a molecular weight of 257.36 g/mol, XLogP of 1.09, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-(methylamino)-2-propan-2-ylpyrimidin-4-yl]sulfanylpropane-1,2-diol is sourced from PubChem (CID 80963754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).