3-[5-methyl-2-(pyrimidin-2-ylmethoxy)phenyl]prop-2-yn-1-ol

C15H14N2O2 — CID 55108396

IUPAC3-[5-methyl-2-(pyrimidin-2-ylmethoxy)phenyl]prop-2-yn-1-ol
SMILESCc1ccc(OCc2ncccn2)c(C#CCO)c1
InChIInChI=1S/C15H14N2O2/c1-12-5-6-14(13(10-12)4-2-9-18)19-11-15-16-7-3-8-17-15/h3,5-8,10,18H,9,11H2,1H3
InChIKeyIFUHHLKWAABUEI-UHFFFAOYSA-N
MW254.29 g/mol
LogP1.71
Rot. Bonds3

About 3-[5-methyl-2-(pyrimidin-2-ylmethoxy)phenyl]prop-2-yn-1-ol

3-[5-methyl-2-(pyrimidin-2-ylmethoxy)phenyl]prop-2-yn-1-ol (PubChem CID 55108396) has the molecular formula C15H14N2O2 and a molecular weight of 254.29 g/mol. Its IUPAC name is 3-[5-methyl-2-(pyrimidin-2-ylmethoxy)phenyl]prop-2-yn-1-ol.

Molecular Properties

Compound Name3-[5-methyl-2-(pyrimidin-2-ylmethoxy)phenyl]prop-2-yn-1-ol
PubChem CID55108396
Molecular FormulaC15H14N2O2
Molecular Weight254.29 g/mol
Exact Mass254.11
IUPAC Name3-[5-methyl-2-(pyrimidin-2-ylmethoxy)phenyl]prop-2-yn-1-ol
SMILESCc1ccc(OCc2ncccn2)c(C#CCO)c1
InChIInChI=1S/C15H14N2O2/c1-12-5-6-14(13(10-12)4-2-9-18)19-11-15-16-7-3-8-17-15/h3,5-8,10,18H,9,11H2,1H3
InChIKeyIFUHHLKWAABUEI-UHFFFAOYSA-N
XLogP1.71
TPSA55.24 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.29
LogP ≤ 51.71
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

3-[2-[(2-chlorophenyl)methoxy]-5-methylphenyl]prop-2-yn-1-ol
CID 60801804
3-[5-methyl-2-[(3-methylphenyl)methoxy]phenyl]prop-2-yn-1-ol
CID 60800065
3-[3-methyl-4-(pyrimidin-2-ylmethoxy)phenyl]prop-2-yn-1-ol
CID 55163271
3-[2-[(4-chloro-2-fluorophenyl)methoxy]-5-methylphenyl]prop-2-yn-1-ol
CID 114857333
3-[2-[(5-fluoro-2-methylphenyl)methoxy]-5-methylphenyl]prop-2-yn-1-ol
CID 105374454
3-[2-(2-ethoxyethoxy)-5-methylphenyl]prop-2-yn-1-ol
CID 60800596
3-[2-(2-ethylsulfonylethoxy)-5-methylphenyl]prop-2-yn-1-ol
CID 54914350
4-[5-methyl-2-[(2-methyltetrazol-5-yl)methoxy]phenyl]but-3-yn-1-ol
CID 107051602
1-[2-[2-(3-hydroxyprop-1-ynyl)-4-methylphenoxy]ethyl]pyridin-2-one
CID 82899375
4-[2-[(2-fluorophenyl)methoxy]-5-methylphenyl]but-3-yn-1-ol
CID 60800079
2-[[2-(3-chloroprop-1-ynyl)-4-fluorophenoxy]methyl]pyrimidine
CID 62699587
3-[2-[(2-chloro-4-methylphenyl)methoxy]-5-fluorophenyl]prop-2-yn-1-ol
CID 106868906

Frequently Asked Questions

What is the IUPAC name of 3-[5-methyl-2-(pyrimidin-2-ylmethoxy)phenyl]prop-2-yn-1-ol?
The IUPAC name of 3-[5-methyl-2-(pyrimidin-2-ylmethoxy)phenyl]prop-2-yn-1-ol (CID 55108396) is 3-[5-methyl-2-(pyrimidin-2-ylmethoxy)phenyl]prop-2-yn-1-ol.
What is the SMILES notation for 3-[5-methyl-2-(pyrimidin-2-ylmethoxy)phenyl]prop-2-yn-1-ol?
The canonical SMILES for 3-[5-methyl-2-(pyrimidin-2-ylmethoxy)phenyl]prop-2-yn-1-ol is Cc1ccc(OCc2ncccn2)c(C#CCO)c1.
What is the InChIKey of 3-[5-methyl-2-(pyrimidin-2-ylmethoxy)phenyl]prop-2-yn-1-ol?
The InChIKey is IFUHHLKWAABUEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14N2O2/c1-12-5-6-14(13(10-12)4-2-9-18)19-11-15-16-7-3-8-17-15/h3,5-8,10,18H,9,11H2,1H3.
What are the key properties of 3-[5-methyl-2-(pyrimidin-2-ylmethoxy)phenyl]prop-2-yn-1-ol?
3-[5-methyl-2-(pyrimidin-2-ylmethoxy)phenyl]prop-2-yn-1-ol has a molecular weight of 254.29 g/mol, XLogP of 1.71, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-methyl-2-(pyrimidin-2-ylmethoxy)phenyl]prop-2-yn-1-ol is sourced from PubChem (CID 55108396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).