2-[[(3R,4R)-1-(4,6-dimethylpyrimidin-2-yl)-4-(hydroxymethyl)pyrrolidin-3-yl]methyl-ethylamino]ethanol

C16H28N4O2 — CID 70780535

IUPAC2-[[(3R,4R)-1-(4,6-dimethylpyrimidin-2-yl)-4-(hydroxymethyl)pyrrolidin-3-yl]methyl-ethylamino]ethanol
SMILESCCN(CCO)C[C@@H]1CN(c2nc(C)cc(C)n2)C[C@@H]1CO
InChIInChI=1S/C16H28N4O2/c1-4-19(5-6-21)8-14-9-20(10-15(14)11-22)16-17-12(2)7-13(3)18-16/h7,14-15,21-22H,4-6,8-11H2,1-3H3/t14-,15-/m1/s1
InChIKeyOJLZHDCUVAYTMO-HUUCEWRRSA-N
MW308.43 g/mol
LogP0.45
Rot. Bonds7

About 2-[[(3R,4R)-1-(4,6-dimethylpyrimidin-2-yl)-4-(hydroxymethyl)pyrrolidin-3-yl]methyl-ethylamino]ethanol

2-[[(3R,4R)-1-(4,6-dimethylpyrimidin-2-yl)-4-(hydroxymethyl)pyrrolidin-3-yl]methyl-ethylamino]ethanol (PubChem CID 70780535) has the molecular formula C16H28N4O2 and a molecular weight of 308.43 g/mol. Its IUPAC name is 2-[[(3R,4R)-1-(4,6-dimethylpyrimidin-2-yl)-4-(hydroxymethyl)pyrrolidin-3-yl]methyl-ethylamino]ethanol.

Molecular Properties

Compound Name2-[[(3R,4R)-1-(4,6-dimethylpyrimidin-2-yl)-4-(hydroxymethyl)pyrrolidin-3-yl]methyl-ethylamino]ethanol
PubChem CID70780535
Molecular FormulaC16H28N4O2
Molecular Weight308.43 g/mol
Exact Mass308.22
IUPAC Name2-[[(3R,4R)-1-(4,6-dimethylpyrimidin-2-yl)-4-(hydroxymethyl)pyrrolidin-3-yl]methyl-ethylamino]ethanol
SMILESCCN(CCO)C[C@@H]1CN(c2nc(C)cc(C)n2)C[C@@H]1CO
InChIInChI=1S/C16H28N4O2/c1-4-19(5-6-21)8-14-9-20(10-15(14)11-22)16-17-12(2)7-13(3)18-16/h7,14-15,21-22H,4-6,8-11H2,1-3H3/t14-,15-/m1/s1
InChIKeyOJLZHDCUVAYTMO-HUUCEWRRSA-N
XLogP0.45
TPSA72.72 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.43
LogP ≤ 50.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[[(3R,4R)-1-(4,6-dimethylpyrimidin-2-yl)-4-(hydroxymethyl)pyrrolidin-3-yl]methyl-ethylamino]ethanol?
The IUPAC name of 2-[[(3R,4R)-1-(4,6-dimethylpyrimidin-2-yl)-4-(hydroxymethyl)pyrrolidin-3-yl]methyl-ethylamino]ethanol (CID 70780535) is 2-[[(3R,4R)-1-(4,6-dimethylpyrimidin-2-yl)-4-(hydroxymethyl)pyrrolidin-3-yl]methyl-ethylamino]ethanol.
What is the SMILES notation for 2-[[(3R,4R)-1-(4,6-dimethylpyrimidin-2-yl)-4-(hydroxymethyl)pyrrolidin-3-yl]methyl-ethylamino]ethanol?
The canonical SMILES for 2-[[(3R,4R)-1-(4,6-dimethylpyrimidin-2-yl)-4-(hydroxymethyl)pyrrolidin-3-yl]methyl-ethylamino]ethanol is CCN(CCO)C[C@@H]1CN(c2nc(C)cc(C)n2)C[C@@H]1CO.
What is the InChIKey of 2-[[(3R,4R)-1-(4,6-dimethylpyrimidin-2-yl)-4-(hydroxymethyl)pyrrolidin-3-yl]methyl-ethylamino]ethanol?
The InChIKey is OJLZHDCUVAYTMO-HUUCEWRRSA-N. The full InChI is InChI=1S/C16H28N4O2/c1-4-19(5-6-21)8-14-9-20(10-15(14)11-22)16-17-12(2)7-13(3)18-16/h7,14-15,21-22H,4-6,8-11H2,1-3H3/t14-,15-/m1/s1.
What are the key properties of 2-[[(3R,4R)-1-(4,6-dimethylpyrimidin-2-yl)-4-(hydroxymethyl)pyrrolidin-3-yl]methyl-ethylamino]ethanol?
2-[[(3R,4R)-1-(4,6-dimethylpyrimidin-2-yl)-4-(hydroxymethyl)pyrrolidin-3-yl]methyl-ethylamino]ethanol has a molecular weight of 308.43 g/mol, XLogP of 0.45, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(3R,4R)-1-(4,6-dimethylpyrimidin-2-yl)-4-(hydroxymethyl)pyrrolidin-3-yl]methyl-ethylamino]ethanol is sourced from PubChem (CID 70780535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).