2-(6-but-2-ynoxypyrimidin-4-yl)-2-phenylethanol

C16H16N2O2 — CID 91243559

IUPAC2-(6-but-2-ynoxypyrimidin-4-yl)-2-phenylethanol
SMILESCC#CCOc1cc(C(CO)c2ccccc2)ncn1
InChIInChI=1S/C16H16N2O2/c1-2-3-9-20-16-10-15(17-12-18-16)14(11-19)13-7-5-4-6-8-13/h4-8,10,12,14,19H,9,11H2,1H3
InChIKeyQBQKDTNOXRCOGA-UHFFFAOYSA-N
MW268.32 g/mol
LogP2.00
Rot. Bonds5

About 2-(6-but-2-ynoxypyrimidin-4-yl)-2-phenylethanol

2-(6-but-2-ynoxypyrimidin-4-yl)-2-phenylethanol (PubChem CID 91243559) has the molecular formula C16H16N2O2 and a molecular weight of 268.32 g/mol. Its IUPAC name is 2-(6-but-2-ynoxypyrimidin-4-yl)-2-phenylethanol.

Molecular Properties

Compound Name2-(6-but-2-ynoxypyrimidin-4-yl)-2-phenylethanol
PubChem CID91243559
Molecular FormulaC16H16N2O2
Molecular Weight268.32 g/mol
Exact Mass268.12
IUPAC Name2-(6-but-2-ynoxypyrimidin-4-yl)-2-phenylethanol
SMILESCC#CCOc1cc(C(CO)c2ccccc2)ncn1
InChIInChI=1S/C16H16N2O2/c1-2-3-9-20-16-10-15(17-12-18-16)14(11-19)13-7-5-4-6-8-13/h4-8,10,12,14,19H,9,11H2,1H3
InChIKeyQBQKDTNOXRCOGA-UHFFFAOYSA-N
XLogP2.00
TPSA55.24 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.32
LogP ≤ 52.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-but-2-ynoxy-6-phenylpyrimidine
CID 22599792
N-benzyl-6-but-2-ynoxypyrimidin-4-amine
CID 22599789
(6-but-2-ynoxypyrimidin-4-yl)-phenylmethanone;(E)-1-(6-but-2-ynoxypyrimidin-4-yl)-1-phenyl-N-propan-2-yloxymethanimine
CID 172942737
4-but-2-ynoxy-6-(4-methylpiperidin-1-yl)pyrimidine
CID 58701797
1-(3-but-2-ynoxyphenyl)ethanamine
CID 62310517
2-(but-2-ynylamino)-2-phenylethanol
CID 63183049
4-chloro-6-[(1S)-1-phenylpropyl]pyrimidine
CID 129496758
6-but-2-ynoxy-N-(2,3-difluorophenyl)-N-ethylpyrimidin-4-amine
CID 22599680
2-(4-but-2-ynoxyphenyl)sulfanyl-2-phenylacetic acid
CID 11438364
2-(4-but-2-ynoxyphenyl)sulfanyl-N-hydroxy-2-phenylacetamide
CID 10268288
1-(2-but-2-ynoxyphenyl)ethanol
CID 62311561
2-(2-but-2-ynoxyphenyl)ethanol
CID 107258140

Frequently Asked Questions

What is the IUPAC name of 2-(6-but-2-ynoxypyrimidin-4-yl)-2-phenylethanol?
The IUPAC name of 2-(6-but-2-ynoxypyrimidin-4-yl)-2-phenylethanol (CID 91243559) is 2-(6-but-2-ynoxypyrimidin-4-yl)-2-phenylethanol.
What is the SMILES notation for 2-(6-but-2-ynoxypyrimidin-4-yl)-2-phenylethanol?
The canonical SMILES for 2-(6-but-2-ynoxypyrimidin-4-yl)-2-phenylethanol is CC#CCOc1cc(C(CO)c2ccccc2)ncn1.
What is the InChIKey of 2-(6-but-2-ynoxypyrimidin-4-yl)-2-phenylethanol?
The InChIKey is QBQKDTNOXRCOGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N2O2/c1-2-3-9-20-16-10-15(17-12-18-16)14(11-19)13-7-5-4-6-8-13/h4-8,10,12,14,19H,9,11H2,1H3.
What are the key properties of 2-(6-but-2-ynoxypyrimidin-4-yl)-2-phenylethanol?
2-(6-but-2-ynoxypyrimidin-4-yl)-2-phenylethanol has a molecular weight of 268.32 g/mol, XLogP of 2.00, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-but-2-ynoxypyrimidin-4-yl)-2-phenylethanol is sourced from PubChem (CID 91243559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).