3-[3-methyl-4-(pyrimidin-2-ylmethoxy)phenyl]prop-2-yn-1-ol

C15H14N2O2 — CID 55163271

IUPAC3-[3-methyl-4-(pyrimidin-2-ylmethoxy)phenyl]prop-2-yn-1-ol
SMILESCc1cc(C#CCO)ccc1OCc1ncccn1
InChIInChI=1S/C15H14N2O2/c1-12-10-13(4-2-9-18)5-6-14(12)19-11-15-16-7-3-8-17-15/h3,5-8,10,18H,9,11H2,1H3
InChIKeyMTZZYODYYHHLIZ-UHFFFAOYSA-N
MW254.29 g/mol
LogP1.71
Rot. Bonds3

About 3-[3-methyl-4-(pyrimidin-2-ylmethoxy)phenyl]prop-2-yn-1-ol

3-[3-methyl-4-(pyrimidin-2-ylmethoxy)phenyl]prop-2-yn-1-ol (PubChem CID 55163271) has the molecular formula C15H14N2O2 and a molecular weight of 254.29 g/mol. Its IUPAC name is 3-[3-methyl-4-(pyrimidin-2-ylmethoxy)phenyl]prop-2-yn-1-ol.

Molecular Properties

Compound Name3-[3-methyl-4-(pyrimidin-2-ylmethoxy)phenyl]prop-2-yn-1-ol
PubChem CID55163271
Molecular FormulaC15H14N2O2
Molecular Weight254.29 g/mol
Exact Mass254.11
IUPAC Name3-[3-methyl-4-(pyrimidin-2-ylmethoxy)phenyl]prop-2-yn-1-ol
SMILESCc1cc(C#CCO)ccc1OCc1ncccn1
InChIInChI=1S/C15H14N2O2/c1-12-10-13(4-2-9-18)5-6-14(12)19-11-15-16-7-3-8-17-15/h3,5-8,10,18H,9,11H2,1H3
InChIKeyMTZZYODYYHHLIZ-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-[5-methyl-2-(pyrimidin-2-ylmethoxy)phenyl]prop-2-yn-1-ol
CID 55108396
3-(4-methoxy-3-methylphenyl)prop-2-yn-1-ol
CID 60799682
3-[4-[(4-chlorophenyl)methoxy]-3-methylphenyl]prop-2-yn-1-ol
CID 63214756
3-[3-methyl-4-[(5-methyl-3-pyridinyl)methoxy]phenyl]prop-2-yn-1-ol
CID 102878082
3-[3-methyl-4-(2-pyridin-3-ylethoxy)phenyl]prop-2-yn-1-ol
CID 63262710
3-(3-methyl-4-nonoxyphenyl)prop-2-yn-1-ol
CID 63418820
3-[4-(2-ethoxyethoxy)-3-methylphenyl]prop-2-yn-1-ol
CID 63214275
3-[4-[(1-ethylpyrazol-4-yl)methoxy]-3-methylphenyl]prop-2-yn-1-ol
CID 63214836
2-[[4-(3-chloroprop-1-ynyl)-2-methylphenoxy]methyl]-3-methylpyridine
CID 115982307
3-[4-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethoxy)-3-methylphenyl]prop-2-yn-1-ol
CID 66395253
3-[3-methyl-4-[2-(2-methylpropoxy)ethoxy]phenyl]prop-2-yn-1-ol
CID 106455436
3-[3-methyl-4-(2-pyrrolidin-1-ylethoxy)phenyl]prop-2-yn-1-ol
CID 63214707

Frequently Asked Questions

What is the IUPAC name of 3-[3-methyl-4-(pyrimidin-2-ylmethoxy)phenyl]prop-2-yn-1-ol?
The IUPAC name of 3-[3-methyl-4-(pyrimidin-2-ylmethoxy)phenyl]prop-2-yn-1-ol (CID 55163271) is 3-[3-methyl-4-(pyrimidin-2-ylmethoxy)phenyl]prop-2-yn-1-ol.
What is the SMILES notation for 3-[3-methyl-4-(pyrimidin-2-ylmethoxy)phenyl]prop-2-yn-1-ol?
The canonical SMILES for 3-[3-methyl-4-(pyrimidin-2-ylmethoxy)phenyl]prop-2-yn-1-ol is Cc1cc(C#CCO)ccc1OCc1ncccn1.
What is the InChIKey of 3-[3-methyl-4-(pyrimidin-2-ylmethoxy)phenyl]prop-2-yn-1-ol?
The InChIKey is MTZZYODYYHHLIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14N2O2/c1-12-10-13(4-2-9-18)5-6-14(12)19-11-15-16-7-3-8-17-15/h3,5-8,10,18H,9,11H2,1H3.
What are the key properties of 3-[3-methyl-4-(pyrimidin-2-ylmethoxy)phenyl]prop-2-yn-1-ol?
3-[3-methyl-4-(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-[3-methyl-4-(pyrimidin-2-ylmethoxy)phenyl]prop-2-yn-1-ol is sourced from PubChem (CID 55163271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).