(2S)-3-[(5,6-dimethylpyrimidin-4-yl)-ethylamino]propane-1,2-diol

C11H19N3O2 — CID 90453663

IUPAC(2S)-3-[(5,6-dimethylpyrimidin-4-yl)-ethylamino]propane-1,2-diol
SMILESCCN(C[C@H](O)CO)c1ncnc(C)c1C
InChIInChI=1S/C11H19N3O2/c1-4-14(5-10(16)6-15)11-8(2)9(3)12-7-13-11/h7,10,15-16H,4-6H2,1-3H3/t10-/m0/s1
InChIKeyCHCGDCBANLBPTQ-JTQLQIEISA-N
MW225.29 g/mol
LogP0.27
Rot. Bonds5

About (2S)-3-[(5,6-dimethylpyrimidin-4-yl)-ethylamino]propane-1,2-diol

(2S)-3-[(5,6-dimethylpyrimidin-4-yl)-ethylamino]propane-1,2-diol (PubChem CID 90453663) has the molecular formula C11H19N3O2 and a molecular weight of 225.29 g/mol. Its IUPAC name is (2S)-3-[(5,6-dimethylpyrimidin-4-yl)-ethylamino]propane-1,2-diol.

Molecular Properties

Compound Name(2S)-3-[(5,6-dimethylpyrimidin-4-yl)-ethylamino]propane-1,2-diol
PubChem CID90453663
Molecular FormulaC11H19N3O2
Molecular Weight225.29 g/mol
Exact Mass225.15
IUPAC Name(2S)-3-[(5,6-dimethylpyrimidin-4-yl)-ethylamino]propane-1,2-diol
SMILESCCN(C[C@H](O)CO)c1ncnc(C)c1C
InChIInChI=1S/C11H19N3O2/c1-4-14(5-10(16)6-15)11-8(2)9(3)12-7-13-11/h7,10,15-16H,4-6H2,1-3H3/t10-/m0/s1
InChIKeyCHCGDCBANLBPTQ-JTQLQIEISA-N
XLogP0.27
TPSA69.48 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.29
LogP ≤ 50.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S)-3-[(5,6-dimethylpyrimidin-4-yl)-ethylamino]propane-1,2-diol?
The IUPAC name of (2S)-3-[(5,6-dimethylpyrimidin-4-yl)-ethylamino]propane-1,2-diol (CID 90453663) is (2S)-3-[(5,6-dimethylpyrimidin-4-yl)-ethylamino]propane-1,2-diol.
What is the SMILES notation for (2S)-3-[(5,6-dimethylpyrimidin-4-yl)-ethylamino]propane-1,2-diol?
The canonical SMILES for (2S)-3-[(5,6-dimethylpyrimidin-4-yl)-ethylamino]propane-1,2-diol is CCN(C[C@H](O)CO)c1ncnc(C)c1C.
What is the InChIKey of (2S)-3-[(5,6-dimethylpyrimidin-4-yl)-ethylamino]propane-1,2-diol?
The InChIKey is CHCGDCBANLBPTQ-JTQLQIEISA-N. The full InChI is InChI=1S/C11H19N3O2/c1-4-14(5-10(16)6-15)11-8(2)9(3)12-7-13-11/h7,10,15-16H,4-6H2,1-3H3/t10-/m0/s1.
What are the key properties of (2S)-3-[(5,6-dimethylpyrimidin-4-yl)-ethylamino]propane-1,2-diol?
(2S)-3-[(5,6-dimethylpyrimidin-4-yl)-ethylamino]propane-1,2-diol has a molecular weight of 225.29 g/mol, XLogP of 0.27, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-[(5,6-dimethylpyrimidin-4-yl)-ethylamino]propane-1,2-diol is sourced from PubChem (CID 90453663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).