(2S,3S,4R,5R)-5-[(dimethylamino)methyl]-2-(hydroxymethyl)-4-(4-pyrimidin-2-ylpiperazin-1-yl)oxolan-3-ol

C16H27N5O3 — CID 28961615

IUPAC(2S,3S,4R,5R)-5-[(dimethylamino)methyl]-2-(hydroxymethyl)-4-(4-pyrimidin-2-ylpiperazin-1-yl)oxolan-3-ol
SMILESCN(C)C[C@H]1O[C@@H](CO)[C@@H](O)[C@H]1N1CCN(c2ncccn2)CC1
InChIInChI=1S/C16H27N5O3/c1-19(2)10-12-14(15(23)13(11-22)24-12)20-6-8-21(9-7-20)16-17-4-3-5-18-16/h3-5,12-15,22-23H,6-11H2,1-2H3/t12-,13+,14+,15-/m1/s1
InChIKeyKTBMLUHERKNRFL-CBBWQLFWSA-N
MW337.42 g/mol
LogP-1.35
Rot. Bonds5

About (2S,3S,4R,5R)-5-[(dimethylamino)methyl]-2-(hydroxymethyl)-4-(4-pyrimidin-2-ylpiperazin-1-yl)oxolan-3-ol

(2S,3S,4R,5R)-5-[(dimethylamino)methyl]-2-(hydroxymethyl)-4-(4-pyrimidin-2-ylpiperazin-1-yl)oxolan-3-ol (PubChem CID 28961615) has the molecular formula C16H27N5O3 and a molecular weight of 337.42 g/mol. Its IUPAC name is (2S,3S,4R,5R)-5-[(dimethylamino)methyl]-2-(hydroxymethyl)-4-(4-pyrimidin-2-ylpiperazin-1-yl)oxolan-3-ol.

Molecular Properties

Compound Name(2S,3S,4R,5R)-5-[(dimethylamino)methyl]-2-(hydroxymethyl)-4-(4-pyrimidin-2-ylpiperazin-1-yl)oxolan-3-ol
PubChem CID28961615
Molecular FormulaC16H27N5O3
Molecular Weight337.42 g/mol
Exact Mass337.21
IUPAC Name(2S,3S,4R,5R)-5-[(dimethylamino)methyl]-2-(hydroxymethyl)-4-(4-pyrimidin-2-ylpiperazin-1-yl)oxolan-3-ol
SMILESCN(C)C[C@H]1O[C@@H](CO)[C@@H](O)[C@H]1N1CCN(c2ncccn2)CC1
InChIInChI=1S/C16H27N5O3/c1-19(2)10-12-14(15(23)13(11-22)24-12)20-6-8-21(9-7-20)16-17-4-3-5-18-16/h3-5,12-15,22-23H,6-11H2,1-2H3/t12-,13+,14+,15-/m1/s1
InChIKeyKTBMLUHERKNRFL-CBBWQLFWSA-N
XLogP-1.35
TPSA85.19 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.42
LogP ≤ 5-1.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of (2S,3S,4R,5R)-5-[(dimethylamino)methyl]-2-(hydroxymethyl)-4-(4-pyrimidin-2-ylpiperazin-1-yl)oxolan-3-ol?
The IUPAC name of (2S,3S,4R,5R)-5-[(dimethylamino)methyl]-2-(hydroxymethyl)-4-(4-pyrimidin-2-ylpiperazin-1-yl)oxolan-3-ol (CID 28961615) is (2S,3S,4R,5R)-5-[(dimethylamino)methyl]-2-(hydroxymethyl)-4-(4-pyrimidin-2-ylpiperazin-1-yl)oxolan-3-ol.
What is the SMILES notation for (2S,3S,4R,5R)-5-[(dimethylamino)methyl]-2-(hydroxymethyl)-4-(4-pyrimidin-2-ylpiperazin-1-yl)oxolan-3-ol?
The canonical SMILES for (2S,3S,4R,5R)-5-[(dimethylamino)methyl]-2-(hydroxymethyl)-4-(4-pyrimidin-2-ylpiperazin-1-yl)oxolan-3-ol is CN(C)C[C@H]1O[C@@H](CO)[C@@H](O)[C@H]1N1CCN(c2ncccn2)CC1.
What is the InChIKey of (2S,3S,4R,5R)-5-[(dimethylamino)methyl]-2-(hydroxymethyl)-4-(4-pyrimidin-2-ylpiperazin-1-yl)oxolan-3-ol?
The InChIKey is KTBMLUHERKNRFL-CBBWQLFWSA-N. The full InChI is InChI=1S/C16H27N5O3/c1-19(2)10-12-14(15(23)13(11-22)24-12)20-6-8-21(9-7-20)16-17-4-3-5-18-16/h3-5,12-15,22-23H,6-11H2,1-2H3/t12-,13+,14+,15-/m1/s1.
What are the key properties of (2S,3S,4R,5R)-5-[(dimethylamino)methyl]-2-(hydroxymethyl)-4-(4-pyrimidin-2-ylpiperazin-1-yl)oxolan-3-ol?
(2S,3S,4R,5R)-5-[(dimethylamino)methyl]-2-(hydroxymethyl)-4-(4-pyrimidin-2-ylpiperazin-1-yl)oxolan-3-ol has a molecular weight of 337.42 g/mol, XLogP of -1.35, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,4R,5R)-5-[(dimethylamino)methyl]-2-(hydroxymethyl)-4-(4-pyrimidin-2-ylpiperazin-1-yl)oxolan-3-ol is sourced from PubChem (CID 28961615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).