2-[1-[6-ethyl-5-[2-(6-methyl-3-pyridinyl)ethynyl]pyrimidin-4-yl]piperidin-4-yl]ethanol

C21H26N4O — CID 58073669

IUPAC2-[1-[6-ethyl-5-[2-(6-methyl-3-pyridinyl)ethynyl]pyrimidin-4-yl]piperidin-4-yl]ethanol
SMILESCCc1ncnc(N2CCC(CCO)CC2)c1C#Cc1ccc(C)nc1
InChIInChI=1S/C21H26N4O/c1-3-20-19(7-6-18-5-4-16(2)22-14-18)21(24-15-23-20)25-11-8-17(9-12-25)10-13-26/h4-5,14-15,17,26H,3,8-13H2,1-2H3
InChIKeyQMHYOAKQJNKZEG-UHFFFAOYSA-N
MW350.47 g/mol
LogP2.74
Rot. Bonds4

About 2-[1-[6-ethyl-5-[2-(6-methyl-3-pyridinyl)ethynyl]pyrimidin-4-yl]piperidin-4-yl]ethanol

2-[1-[6-ethyl-5-[2-(6-methyl-3-pyridinyl)ethynyl]pyrimidin-4-yl]piperidin-4-yl]ethanol (PubChem CID 58073669) has the molecular formula C21H26N4O and a molecular weight of 350.47 g/mol. Its IUPAC name is 2-[1-[6-ethyl-5-[2-(6-methyl-3-pyridinyl)ethynyl]pyrimidin-4-yl]piperidin-4-yl]ethanol.

Molecular Properties

Compound Name2-[1-[6-ethyl-5-[2-(6-methyl-3-pyridinyl)ethynyl]pyrimidin-4-yl]piperidin-4-yl]ethanol
PubChem CID58073669
Molecular FormulaC21H26N4O
Molecular Weight350.47 g/mol
Exact Mass350.21
IUPAC Name2-[1-[6-ethyl-5-[2-(6-methyl-3-pyridinyl)ethynyl]pyrimidin-4-yl]piperidin-4-yl]ethanol
SMILESCCc1ncnc(N2CCC(CCO)CC2)c1C#Cc1ccc(C)nc1
InChIInChI=1S/C21H26N4O/c1-3-20-19(7-6-18-5-4-16(2)22-14-18)21(24-15-23-20)25-11-8-17(9-12-25)10-13-26/h4-5,14-15,17,26H,3,8-13H2,1-2H3
InChIKeyQMHYOAKQJNKZEG-UHFFFAOYSA-N
XLogP2.74
TPSA62.14 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.47
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[6-ethyl-5-[2-(6-methyl-3-pyridinyl)ethynyl]pyrimidin-4-yl]piperidin-4-yl]ethanol?
The IUPAC name of 2-[1-[6-ethyl-5-[2-(6-methyl-3-pyridinyl)ethynyl]pyrimidin-4-yl]piperidin-4-yl]ethanol (CID 58073669) is 2-[1-[6-ethyl-5-[2-(6-methyl-3-pyridinyl)ethynyl]pyrimidin-4-yl]piperidin-4-yl]ethanol.
What is the SMILES notation for 2-[1-[6-ethyl-5-[2-(6-methyl-3-pyridinyl)ethynyl]pyrimidin-4-yl]piperidin-4-yl]ethanol?
The canonical SMILES for 2-[1-[6-ethyl-5-[2-(6-methyl-3-pyridinyl)ethynyl]pyrimidin-4-yl]piperidin-4-yl]ethanol is CCc1ncnc(N2CCC(CCO)CC2)c1C#Cc1ccc(C)nc1.
What is the InChIKey of 2-[1-[6-ethyl-5-[2-(6-methyl-3-pyridinyl)ethynyl]pyrimidin-4-yl]piperidin-4-yl]ethanol?
The InChIKey is QMHYOAKQJNKZEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N4O/c1-3-20-19(7-6-18-5-4-16(2)22-14-18)21(24-15-23-20)25-11-8-17(9-12-25)10-13-26/h4-5,14-15,17,26H,3,8-13H2,1-2H3.
What are the key properties of 2-[1-[6-ethyl-5-[2-(6-methyl-3-pyridinyl)ethynyl]pyrimidin-4-yl]piperidin-4-yl]ethanol?
2-[1-[6-ethyl-5-[2-(6-methyl-3-pyridinyl)ethynyl]pyrimidin-4-yl]piperidin-4-yl]ethanol has a molecular weight of 350.47 g/mol, XLogP of 2.74, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[6-ethyl-5-[2-(6-methyl-3-pyridinyl)ethynyl]pyrimidin-4-yl]piperidin-4-yl]ethanol is sourced from PubChem (CID 58073669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).