2-[4-(2-ethynylpyrimidin-4-yl)piperazin-1-yl]ethanol

C12H16N4O — CID 18452544

IUPAC2-[4-(2-ethynylpyrimidin-4-yl)piperazin-1-yl]ethanol
SMILESC#Cc1nccc(N2CCN(CCO)CC2)n1
InChIInChI=1S/C12H16N4O/c1-2-11-13-4-3-12(14-11)16-7-5-15(6-8-16)9-10-17/h1,3-4,17H,5-10H2
InChIKeyRCSSDCMQCMMXDP-UHFFFAOYSA-N
MW232.29 g/mol
LogP-0.43
Rot. Bonds3

About 2-[4-(2-ethynylpyrimidin-4-yl)piperazin-1-yl]ethanol

2-[4-(2-ethynylpyrimidin-4-yl)piperazin-1-yl]ethanol (PubChem CID 18452544) has the molecular formula C12H16N4O and a molecular weight of 232.29 g/mol. Its IUPAC name is 2-[4-(2-ethynylpyrimidin-4-yl)piperazin-1-yl]ethanol.

Molecular Properties

Compound Name2-[4-(2-ethynylpyrimidin-4-yl)piperazin-1-yl]ethanol
PubChem CID18452544
Molecular FormulaC12H16N4O
Molecular Weight232.29 g/mol
Exact Mass232.13
IUPAC Name2-[4-(2-ethynylpyrimidin-4-yl)piperazin-1-yl]ethanol
SMILESC#Cc1nccc(N2CCN(CCO)CC2)n1
InChIInChI=1S/C12H16N4O/c1-2-11-13-4-3-12(14-11)16-7-5-15(6-8-16)9-10-17/h1,3-4,17H,5-10H2
InChIKeyRCSSDCMQCMMXDP-UHFFFAOYSA-N
XLogP-0.43
TPSA52.49 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.29
LogP ≤ 5-0.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[4-(2-hydrazinylpyrimidin-4-yl)-1,4-diazepan-1-yl]ethanol
CID 107226843
4-[4-(2-chloroethyl)piperazin-1-yl]-2-methylpyrimidine
CID 63392077
2-[4-[2-[6-(trifluoromethyl)imidazo[1,2-a]pyrazin-3-yl]pyrimidin-4-yl]piperazin-1-yl]ethanol
CID 139358652
2-[4-(4-bromo-2-pyridinyl)-1,4-diazepan-1-yl]ethanol
CID 118140352
4-piperidin-1-ylpyrimidine-2-carbonitrile
CID 130587546
2-[4-[6-(propylamino)-2-pyridinyl]piperazin-1-yl]ethanol
CID 80779096
4-[4-(2-hydroxyethyl)piperazin-1-yl]pyridine-2-carbonitrile
CID 62491107
2-(4-quinolin-2-yl-1,4-diazepan-1-yl)ethanol
CID 63309594
2-[4-(6-aminoquinolin-2-yl)piperazin-1-yl]ethanol
CID 43501326
4-(azetidin-1-yl)pyrimidine-2-carbonitrile
CID 126984085
2-[4-[6-(4-benzylpiperazin-1-yl)pyridazin-3-yl]piperazin-1-yl]ethanol
CID 171701163
2-(4-pyrazin-2-yl-1,4-diazepan-1-yl)ethanol
CID 63309595

Frequently Asked Questions

What is the IUPAC name of 2-[4-(2-ethynylpyrimidin-4-yl)piperazin-1-yl]ethanol?
The IUPAC name of 2-[4-(2-ethynylpyrimidin-4-yl)piperazin-1-yl]ethanol (CID 18452544) is 2-[4-(2-ethynylpyrimidin-4-yl)piperazin-1-yl]ethanol.
What is the SMILES notation for 2-[4-(2-ethynylpyrimidin-4-yl)piperazin-1-yl]ethanol?
The canonical SMILES for 2-[4-(2-ethynylpyrimidin-4-yl)piperazin-1-yl]ethanol is C#Cc1nccc(N2CCN(CCO)CC2)n1.
What is the InChIKey of 2-[4-(2-ethynylpyrimidin-4-yl)piperazin-1-yl]ethanol?
The InChIKey is RCSSDCMQCMMXDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N4O/c1-2-11-13-4-3-12(14-11)16-7-5-15(6-8-16)9-10-17/h1,3-4,17H,5-10H2.
What are the key properties of 2-[4-(2-ethynylpyrimidin-4-yl)piperazin-1-yl]ethanol?
2-[4-(2-ethynylpyrimidin-4-yl)piperazin-1-yl]ethanol has a molecular weight of 232.29 g/mol, XLogP of -0.43, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2-ethynylpyrimidin-4-yl)piperazin-1-yl]ethanol is sourced from PubChem (CID 18452544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).