[(3R,4R)-1-(4,6-dimethylpyrimidin-2-yl)-4-[[2-methoxyethyl(methyl)amino]methyl]pyrrolidin-3-yl]methanol

C16H28N4O2 — CID 72873640

IUPAC[(3R,4R)-1-(4,6-dimethylpyrimidin-2-yl)-4-[[2-methoxyethyl(methyl)amino]methyl]pyrrolidin-3-yl]methanol
SMILESCOCCN(C)C[C@@H]1CN(c2nc(C)cc(C)n2)C[C@@H]1CO
InChIInChI=1S/C16H28N4O2/c1-12-7-13(2)18-16(17-12)20-9-14(15(10-20)11-21)8-19(3)5-6-22-4/h7,14-15,21H,5-6,8-11H2,1-4H3/t14-,15-/m1/s1
InChIKeyIXGGNJBRNXFYDM-HUUCEWRRSA-N
MW308.43 g/mol
LogP0.72
Rot. Bonds7

About [(3R,4R)-1-(4,6-dimethylpyrimidin-2-yl)-4-[[2-methoxyethyl(methyl)amino]methyl]pyrrolidin-3-yl]methanol

[(3R,4R)-1-(4,6-dimethylpyrimidin-2-yl)-4-[[2-methoxyethyl(methyl)amino]methyl]pyrrolidin-3-yl]methanol (PubChem CID 72873640) has the molecular formula C16H28N4O2 and a molecular weight of 308.43 g/mol. Its IUPAC name is [(3R,4R)-1-(4,6-dimethylpyrimidin-2-yl)-4-[[2-methoxyethyl(methyl)amino]methyl]pyrrolidin-3-yl]methanol.

Molecular Properties

Compound Name[(3R,4R)-1-(4,6-dimethylpyrimidin-2-yl)-4-[[2-methoxyethyl(methyl)amino]methyl]pyrrolidin-3-yl]methanol
PubChem CID72873640
Molecular FormulaC16H28N4O2
Molecular Weight308.43 g/mol
Exact Mass308.22
IUPAC Name[(3R,4R)-1-(4,6-dimethylpyrimidin-2-yl)-4-[[2-methoxyethyl(methyl)amino]methyl]pyrrolidin-3-yl]methanol
SMILESCOCCN(C)C[C@@H]1CN(c2nc(C)cc(C)n2)C[C@@H]1CO
InChIInChI=1S/C16H28N4O2/c1-12-7-13(2)18-16(17-12)20-9-14(15(10-20)11-21)8-19(3)5-6-22-4/h7,14-15,21H,5-6,8-11H2,1-4H3/t14-,15-/m1/s1
InChIKeyIXGGNJBRNXFYDM-HUUCEWRRSA-N
XLogP0.72
TPSA61.72 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.43
LogP ≤ 50.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [(3R,4R)-1-(4,6-dimethylpyrimidin-2-yl)-4-[[2-methoxyethyl(methyl)amino]methyl]pyrrolidin-3-yl]methanol?
The IUPAC name of [(3R,4R)-1-(4,6-dimethylpyrimidin-2-yl)-4-[[2-methoxyethyl(methyl)amino]methyl]pyrrolidin-3-yl]methanol (CID 72873640) is [(3R,4R)-1-(4,6-dimethylpyrimidin-2-yl)-4-[[2-methoxyethyl(methyl)amino]methyl]pyrrolidin-3-yl]methanol.
What is the SMILES notation for [(3R,4R)-1-(4,6-dimethylpyrimidin-2-yl)-4-[[2-methoxyethyl(methyl)amino]methyl]pyrrolidin-3-yl]methanol?
The canonical SMILES for [(3R,4R)-1-(4,6-dimethylpyrimidin-2-yl)-4-[[2-methoxyethyl(methyl)amino]methyl]pyrrolidin-3-yl]methanol is COCCN(C)C[C@@H]1CN(c2nc(C)cc(C)n2)C[C@@H]1CO.
What is the InChIKey of [(3R,4R)-1-(4,6-dimethylpyrimidin-2-yl)-4-[[2-methoxyethyl(methyl)amino]methyl]pyrrolidin-3-yl]methanol?
The InChIKey is IXGGNJBRNXFYDM-HUUCEWRRSA-N. The full InChI is InChI=1S/C16H28N4O2/c1-12-7-13(2)18-16(17-12)20-9-14(15(10-20)11-21)8-19(3)5-6-22-4/h7,14-15,21H,5-6,8-11H2,1-4H3/t14-,15-/m1/s1.
What are the key properties of [(3R,4R)-1-(4,6-dimethylpyrimidin-2-yl)-4-[[2-methoxyethyl(methyl)amino]methyl]pyrrolidin-3-yl]methanol?
[(3R,4R)-1-(4,6-dimethylpyrimidin-2-yl)-4-[[2-methoxyethyl(methyl)amino]methyl]pyrrolidin-3-yl]methanol has a molecular weight of 308.43 g/mol, XLogP of 0.72, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,4R)-1-(4,6-dimethylpyrimidin-2-yl)-4-[[2-methoxyethyl(methyl)amino]methyl]pyrrolidin-3-yl]methanol is sourced from PubChem (CID 72873640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).