(4-ethylpiperazin-1-yl)-[(3R)-3-(2-hydroxyethyl)-1-pyrimidin-2-ylpyrrolidin-3-yl]methanone

C17H27N5O2 — CID 164630905

IUPAC(4-ethylpiperazin-1-yl)-[(3R)-3-(2-hydroxyethyl)-1-pyrimidin-2-ylpyrrolidin-3-yl]methanone
SMILESCCN1CCN(C(=O)[C@@]2(CCO)CCN(c3ncccn3)C2)CC1
InChIInChI=1S/C17H27N5O2/c1-2-20-9-11-21(12-10-20)15(24)17(5-13-23)4-8-22(14-17)16-18-6-3-7-19-16/h3,6-7,23H,2,4-5,8-14H2,1H3/t17-/m1/s1
InChIKeyQMWCGXDIPQJDET-QGZVFWFLSA-N
MW333.44 g/mol
LogP0.22
Rot. Bonds5

About (4-ethylpiperazin-1-yl)-[(3R)-3-(2-hydroxyethyl)-1-pyrimidin-2-ylpyrrolidin-3-yl]methanone

(4-ethylpiperazin-1-yl)-[(3R)-3-(2-hydroxyethyl)-1-pyrimidin-2-ylpyrrolidin-3-yl]methanone (PubChem CID 164630905) has the molecular formula C17H27N5O2 and a molecular weight of 333.44 g/mol. Its IUPAC name is (4-ethylpiperazin-1-yl)-[(3R)-3-(2-hydroxyethyl)-1-pyrimidin-2-ylpyrrolidin-3-yl]methanone.

Molecular Properties

Compound Name(4-ethylpiperazin-1-yl)-[(3R)-3-(2-hydroxyethyl)-1-pyrimidin-2-ylpyrrolidin-3-yl]methanone
PubChem CID164630905
Molecular FormulaC17H27N5O2
Molecular Weight333.44 g/mol
Exact Mass333.22
IUPAC Name(4-ethylpiperazin-1-yl)-[(3R)-3-(2-hydroxyethyl)-1-pyrimidin-2-ylpyrrolidin-3-yl]methanone
SMILESCCN1CCN(C(=O)[C@@]2(CCO)CCN(c3ncccn3)C2)CC1
InChIInChI=1S/C17H27N5O2/c1-2-20-9-11-21(12-10-20)15(24)17(5-13-23)4-8-22(14-17)16-18-6-3-7-19-16/h3,6-7,23H,2,4-5,8-14H2,1H3/t17-/m1/s1
InChIKeyQMWCGXDIPQJDET-QGZVFWFLSA-N
XLogP0.22
TPSA72.80 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.44
LogP ≤ 50.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (4-ethylpiperazin-1-yl)-[(3R)-3-(2-hydroxyethyl)-1-pyrimidin-2-ylpyrrolidin-3-yl]methanone?
The IUPAC name of (4-ethylpiperazin-1-yl)-[(3R)-3-(2-hydroxyethyl)-1-pyrimidin-2-ylpyrrolidin-3-yl]methanone (CID 164630905) is (4-ethylpiperazin-1-yl)-[(3R)-3-(2-hydroxyethyl)-1-pyrimidin-2-ylpyrrolidin-3-yl]methanone.
What is the SMILES notation for (4-ethylpiperazin-1-yl)-[(3R)-3-(2-hydroxyethyl)-1-pyrimidin-2-ylpyrrolidin-3-yl]methanone?
The canonical SMILES for (4-ethylpiperazin-1-yl)-[(3R)-3-(2-hydroxyethyl)-1-pyrimidin-2-ylpyrrolidin-3-yl]methanone is CCN1CCN(C(=O)[C@@]2(CCO)CCN(c3ncccn3)C2)CC1.
What is the InChIKey of (4-ethylpiperazin-1-yl)-[(3R)-3-(2-hydroxyethyl)-1-pyrimidin-2-ylpyrrolidin-3-yl]methanone?
The InChIKey is QMWCGXDIPQJDET-QGZVFWFLSA-N. The full InChI is InChI=1S/C17H27N5O2/c1-2-20-9-11-21(12-10-20)15(24)17(5-13-23)4-8-22(14-17)16-18-6-3-7-19-16/h3,6-7,23H,2,4-5,8-14H2,1H3/t17-/m1/s1.
What are the key properties of (4-ethylpiperazin-1-yl)-[(3R)-3-(2-hydroxyethyl)-1-pyrimidin-2-ylpyrrolidin-3-yl]methanone?
(4-ethylpiperazin-1-yl)-[(3R)-3-(2-hydroxyethyl)-1-pyrimidin-2-ylpyrrolidin-3-yl]methanone has a molecular weight of 333.44 g/mol, XLogP of 0.22, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-ethylpiperazin-1-yl)-[(3R)-3-(2-hydroxyethyl)-1-pyrimidin-2-ylpyrrolidin-3-yl]methanone is sourced from PubChem (CID 164630905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).