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

C16H28N4O — CID 70774697

IUPAC[(3R,4R)-4-[[ethyl(methyl)amino]methyl]-1-(6-ethyl-2-methylpyrimidin-4-yl)pyrrolidin-3-yl]methanol
SMILESCCc1cc(N2C[C@@H](CN(C)CC)[C@@H](CO)C2)nc(C)n1
InChIInChI=1S/C16H28N4O/c1-5-15-7-16(18-12(3)17-15)20-9-13(8-19(4)6-2)14(10-20)11-21/h7,13-14,21H,5-6,8-11H2,1-4H3/t13-,14-/m1/s1
InChIKeyVHOMQEILTZJXNZ-ZIAGYGMSSA-N
MW292.43 g/mol
LogP1.34
Rot. Bonds6

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

[(3R,4R)-4-[[ethyl(methyl)amino]methyl]-1-(6-ethyl-2-methylpyrimidin-4-yl)pyrrolidin-3-yl]methanol (PubChem CID 70774697) has the molecular formula C16H28N4O and a molecular weight of 292.43 g/mol. Its IUPAC name is [(3R,4R)-4-[[ethyl(methyl)amino]methyl]-1-(6-ethyl-2-methylpyrimidin-4-yl)pyrrolidin-3-yl]methanol.

Molecular Properties

Compound Name[(3R,4R)-4-[[ethyl(methyl)amino]methyl]-1-(6-ethyl-2-methylpyrimidin-4-yl)pyrrolidin-3-yl]methanol
PubChem CID70774697
Molecular FormulaC16H28N4O
Molecular Weight292.43 g/mol
Exact Mass292.23
IUPAC Name[(3R,4R)-4-[[ethyl(methyl)amino]methyl]-1-(6-ethyl-2-methylpyrimidin-4-yl)pyrrolidin-3-yl]methanol
SMILESCCc1cc(N2C[C@@H](CN(C)CC)[C@@H](CO)C2)nc(C)n1
InChIInChI=1S/C16H28N4O/c1-5-15-7-16(18-12(3)17-15)20-9-13(8-19(4)6-2)14(10-20)11-21/h7,13-14,21H,5-6,8-11H2,1-4H3/t13-,14-/m1/s1
InChIKeyVHOMQEILTZJXNZ-ZIAGYGMSSA-N
XLogP1.34
TPSA52.49 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.43
LogP ≤ 51.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [(3R,4R)-4-[[ethyl(methyl)amino]methyl]-1-(6-ethyl-2-methylpyrimidin-4-yl)pyrrolidin-3-yl]methanol?
The IUPAC name of [(3R,4R)-4-[[ethyl(methyl)amino]methyl]-1-(6-ethyl-2-methylpyrimidin-4-yl)pyrrolidin-3-yl]methanol (CID 70774697) is [(3R,4R)-4-[[ethyl(methyl)amino]methyl]-1-(6-ethyl-2-methylpyrimidin-4-yl)pyrrolidin-3-yl]methanol.
What is the SMILES notation for [(3R,4R)-4-[[ethyl(methyl)amino]methyl]-1-(6-ethyl-2-methylpyrimidin-4-yl)pyrrolidin-3-yl]methanol?
The canonical SMILES for [(3R,4R)-4-[[ethyl(methyl)amino]methyl]-1-(6-ethyl-2-methylpyrimidin-4-yl)pyrrolidin-3-yl]methanol is CCc1cc(N2C[C@@H](CN(C)CC)[C@@H](CO)C2)nc(C)n1.
What is the InChIKey of [(3R,4R)-4-[[ethyl(methyl)amino]methyl]-1-(6-ethyl-2-methylpyrimidin-4-yl)pyrrolidin-3-yl]methanol?
The InChIKey is VHOMQEILTZJXNZ-ZIAGYGMSSA-N. The full InChI is InChI=1S/C16H28N4O/c1-5-15-7-16(18-12(3)17-15)20-9-13(8-19(4)6-2)14(10-20)11-21/h7,13-14,21H,5-6,8-11H2,1-4H3/t13-,14-/m1/s1.
What are the key properties of [(3R,4R)-4-[[ethyl(methyl)amino]methyl]-1-(6-ethyl-2-methylpyrimidin-4-yl)pyrrolidin-3-yl]methanol?
[(3R,4R)-4-[[ethyl(methyl)amino]methyl]-1-(6-ethyl-2-methylpyrimidin-4-yl)pyrrolidin-3-yl]methanol has a molecular weight of 292.43 g/mol, XLogP of 1.34, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,4R)-4-[[ethyl(methyl)amino]methyl]-1-(6-ethyl-2-methylpyrimidin-4-yl)pyrrolidin-3-yl]methanol is sourced from PubChem (CID 70774697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).