4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-methylpyrimidin-4-yl]benzoic acid

C19H14N4O2 — CID 58072596

IUPAC4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-methylpyrimidin-4-yl]benzoic acid
SMILESCc1ncnc(-c2ccc(C(=O)O)cc2)c1C#Cc1ccc(N)nc1
InChIInChI=1S/C19H14N4O2/c1-12-16(8-2-13-3-9-17(20)21-10-13)18(23-11-22-12)14-4-6-15(7-5-14)19(24)25/h3-7,9-11H,1H3,(H2,20,21)(H,24,25)
InChIKeyOHQPPFISTDUCNR-UHFFFAOYSA-N
MW330.35 g/mol
LogP2.53
Rot. Bonds2

About 4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-methylpyrimidin-4-yl]benzoic acid

4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-methylpyrimidin-4-yl]benzoic acid (PubChem CID 58072596) has the molecular formula C19H14N4O2 and a molecular weight of 330.35 g/mol. Its IUPAC name is 4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-methylpyrimidin-4-yl]benzoic acid.

Molecular Properties

Compound Name4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-methylpyrimidin-4-yl]benzoic acid
PubChem CID58072596
Molecular FormulaC19H14N4O2
Molecular Weight330.35 g/mol
Exact Mass330.11
IUPAC Name4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-methylpyrimidin-4-yl]benzoic acid
SMILESCc1ncnc(-c2ccc(C(=O)O)cc2)c1C#Cc1ccc(N)nc1
InChIInChI=1S/C19H14N4O2/c1-12-16(8-2-13-3-9-17(20)21-10-13)18(23-11-22-12)14-4-6-15(7-5-14)19(24)25/h3-7,9-11H,1H3,(H2,20,21)(H,24,25)
InChIKeyOHQPPFISTDUCNR-UHFFFAOYSA-N
XLogP2.53
TPSA101.99 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.35
LogP ≤ 52.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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 4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-methylpyrimidin-4-yl]benzoic acid?
The IUPAC name of 4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-methylpyrimidin-4-yl]benzoic acid (CID 58072596) is 4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-methylpyrimidin-4-yl]benzoic acid.
What is the SMILES notation for 4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-methylpyrimidin-4-yl]benzoic acid?
The canonical SMILES for 4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-methylpyrimidin-4-yl]benzoic acid is Cc1ncnc(-c2ccc(C(=O)O)cc2)c1C#Cc1ccc(N)nc1.
What is the InChIKey of 4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-methylpyrimidin-4-yl]benzoic acid?
The InChIKey is OHQPPFISTDUCNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14N4O2/c1-12-16(8-2-13-3-9-17(20)21-10-13)18(23-11-22-12)14-4-6-15(7-5-14)19(24)25/h3-7,9-11H,1H3,(H2,20,21)(H,24,25).
What are the key properties of 4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-methylpyrimidin-4-yl]benzoic acid?
4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-methylpyrimidin-4-yl]benzoic acid has a molecular weight of 330.35 g/mol, XLogP of 2.53, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-methylpyrimidin-4-yl]benzoic acid is sourced from PubChem (CID 58072596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).