5-(3-ethynylphenoxy)-2-methylpyrimidine-4-carboxylic acid

C14H10N2O3 — CID 162376750

IUPAC5-(3-ethynylphenoxy)-2-methylpyrimidine-4-carboxylic acid
SMILESC#Cc1cccc(Oc2cnc(C)nc2C(=O)O)c1
InChIInChI=1S/C14H10N2O3/c1-3-10-5-4-6-11(7-10)19-12-8-15-9(2)16-13(12)14(17)18/h1,4-8H,2H3,(H,17,18)
InChIKeyDBUXUIVLQRCATK-UHFFFAOYSA-N
MW254.25 g/mol
LogP2.26
Rot. Bonds3

About 5-(3-ethynylphenoxy)-2-methylpyrimidine-4-carboxylic acid

5-(3-ethynylphenoxy)-2-methylpyrimidine-4-carboxylic acid (PubChem CID 162376750) has the molecular formula C14H10N2O3 and a molecular weight of 254.25 g/mol. Its IUPAC name is 5-(3-ethynylphenoxy)-2-methylpyrimidine-4-carboxylic acid.

Molecular Properties

Compound Name5-(3-ethynylphenoxy)-2-methylpyrimidine-4-carboxylic acid
PubChem CID162376750
Molecular FormulaC14H10N2O3
Molecular Weight254.25 g/mol
Exact Mass254.07
IUPAC Name5-(3-ethynylphenoxy)-2-methylpyrimidine-4-carboxylic acid
SMILESC#Cc1cccc(Oc2cnc(C)nc2C(=O)O)c1
InChIInChI=1S/C14H10N2O3/c1-3-10-5-4-6-11(7-10)19-12-8-15-9(2)16-13(12)14(17)18/h1,4-8H,2H3,(H,17,18)
InChIKeyDBUXUIVLQRCATK-UHFFFAOYSA-N
XLogP2.26
TPSA72.31 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.25
LogP ≤ 52.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 5-(3-ethynylphenoxy)-2-methylpyrimidine-4-carboxylic acid?
The IUPAC name of 5-(3-ethynylphenoxy)-2-methylpyrimidine-4-carboxylic acid (CID 162376750) is 5-(3-ethynylphenoxy)-2-methylpyrimidine-4-carboxylic acid.
What is the SMILES notation for 5-(3-ethynylphenoxy)-2-methylpyrimidine-4-carboxylic acid?
The canonical SMILES for 5-(3-ethynylphenoxy)-2-methylpyrimidine-4-carboxylic acid is C#Cc1cccc(Oc2cnc(C)nc2C(=O)O)c1.
What is the InChIKey of 5-(3-ethynylphenoxy)-2-methylpyrimidine-4-carboxylic acid?
The InChIKey is DBUXUIVLQRCATK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10N2O3/c1-3-10-5-4-6-11(7-10)19-12-8-15-9(2)16-13(12)14(17)18/h1,4-8H,2H3,(H,17,18).
What are the key properties of 5-(3-ethynylphenoxy)-2-methylpyrimidine-4-carboxylic acid?
5-(3-ethynylphenoxy)-2-methylpyrimidine-4-carboxylic acid has a molecular weight of 254.25 g/mol, XLogP of 2.26, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-ethynylphenoxy)-2-methylpyrimidine-4-carboxylic acid is sourced from PubChem (CID 162376750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).