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

C14H25N5O2 — CID 72934826

IUPAC2-[[(3R,4R)-1-(4-aminopyrimidin-2-yl)-4-(hydroxymethyl)pyrrolidin-3-yl]methyl-ethylamino]ethanol
SMILESCCN(CCO)C[C@@H]1CN(c2nccc(N)n2)C[C@@H]1CO
InChIInChI=1S/C14H25N5O2/c1-2-18(5-6-20)7-11-8-19(9-12(11)10-21)14-16-4-3-13(15)17-14/h3-4,11-12,20-21H,2,5-10H2,1H3,(H2,15,16,17)/t11-,12-/m1/s1
InChIKeyQCNUBSKWSAXVDF-VXGBXAGGSA-N
MW295.39 g/mol
LogP-0.58
Rot. Bonds7

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

2-[[(3R,4R)-1-(4-aminopyrimidin-2-yl)-4-(hydroxymethyl)pyrrolidin-3-yl]methyl-ethylamino]ethanol (PubChem CID 72934826) has the molecular formula C14H25N5O2 and a molecular weight of 295.39 g/mol. Its IUPAC name is 2-[[(3R,4R)-1-(4-aminopyrimidin-2-yl)-4-(hydroxymethyl)pyrrolidin-3-yl]methyl-ethylamino]ethanol.

Molecular Properties

Compound Name2-[[(3R,4R)-1-(4-aminopyrimidin-2-yl)-4-(hydroxymethyl)pyrrolidin-3-yl]methyl-ethylamino]ethanol
PubChem CID72934826
Molecular FormulaC14H25N5O2
Molecular Weight295.39 g/mol
Exact Mass295.20
IUPAC Name2-[[(3R,4R)-1-(4-aminopyrimidin-2-yl)-4-(hydroxymethyl)pyrrolidin-3-yl]methyl-ethylamino]ethanol
SMILESCCN(CCO)C[C@@H]1CN(c2nccc(N)n2)C[C@@H]1CO
InChIInChI=1S/C14H25N5O2/c1-2-18(5-6-20)7-11-8-19(9-12(11)10-21)14-16-4-3-13(15)17-14/h3-4,11-12,20-21H,2,5-10H2,1H3,(H2,15,16,17)/t11-,12-/m1/s1
InChIKeyQCNUBSKWSAXVDF-VXGBXAGGSA-N
XLogP-0.58
TPSA98.74 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.39
LogP ≤ 5-0.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[[(3R,4R)-1-(4-aminopyrimidin-2-yl)-4-(hydroxymethyl)pyrrolidin-3-yl]methyl-ethylamino]ethanol?
The IUPAC name of 2-[[(3R,4R)-1-(4-aminopyrimidin-2-yl)-4-(hydroxymethyl)pyrrolidin-3-yl]methyl-ethylamino]ethanol (CID 72934826) is 2-[[(3R,4R)-1-(4-aminopyrimidin-2-yl)-4-(hydroxymethyl)pyrrolidin-3-yl]methyl-ethylamino]ethanol.
What is the SMILES notation for 2-[[(3R,4R)-1-(4-aminopyrimidin-2-yl)-4-(hydroxymethyl)pyrrolidin-3-yl]methyl-ethylamino]ethanol?
The canonical SMILES for 2-[[(3R,4R)-1-(4-aminopyrimidin-2-yl)-4-(hydroxymethyl)pyrrolidin-3-yl]methyl-ethylamino]ethanol is CCN(CCO)C[C@@H]1CN(c2nccc(N)n2)C[C@@H]1CO.
What is the InChIKey of 2-[[(3R,4R)-1-(4-aminopyrimidin-2-yl)-4-(hydroxymethyl)pyrrolidin-3-yl]methyl-ethylamino]ethanol?
The InChIKey is QCNUBSKWSAXVDF-VXGBXAGGSA-N. The full InChI is InChI=1S/C14H25N5O2/c1-2-18(5-6-20)7-11-8-19(9-12(11)10-21)14-16-4-3-13(15)17-14/h3-4,11-12,20-21H,2,5-10H2,1H3,(H2,15,16,17)/t11-,12-/m1/s1.
What are the key properties of 2-[[(3R,4R)-1-(4-aminopyrimidin-2-yl)-4-(hydroxymethyl)pyrrolidin-3-yl]methyl-ethylamino]ethanol?
2-[[(3R,4R)-1-(4-aminopyrimidin-2-yl)-4-(hydroxymethyl)pyrrolidin-3-yl]methyl-ethylamino]ethanol has a molecular weight of 295.39 g/mol, XLogP of -0.58, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(3R,4R)-1-(4-aminopyrimidin-2-yl)-4-(hydroxymethyl)pyrrolidin-3-yl]methyl-ethylamino]ethanol is sourced from PubChem (CID 72934826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).