3-[2-(4-methylphenyl)ethynyl]-7H-pyrrolo[2,3-d]pyrimidin-4-one

C15H11N3O — CID 19004987

IUPAC3-[2-(4-methylphenyl)ethynyl]-7H-pyrrolo[2,3-d]pyrimidin-4-one
SMILESCc1ccc(C#Cn2cnc3[nH]ccc3c2=O)cc1
InChIInChI=1S/C15H11N3O/c1-11-2-4-12(5-3-11)7-9-18-10-17-14-13(15(18)19)6-8-16-14/h2-6,8,10,16H,1H3
InChIKeyJUUJFXSNOWWNSA-UHFFFAOYSA-N
MW249.27 g/mol
LogP1.89
Rot. Bonds

About 3-[2-(4-methylphenyl)ethynyl]-7H-pyrrolo[2,3-d]pyrimidin-4-one

3-[2-(4-methylphenyl)ethynyl]-7H-pyrrolo[2,3-d]pyrimidin-4-one (PubChem CID 19004987) has the molecular formula C15H11N3O and a molecular weight of 249.27 g/mol. Its IUPAC name is 3-[2-(4-methylphenyl)ethynyl]-7H-pyrrolo[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name3-[2-(4-methylphenyl)ethynyl]-7H-pyrrolo[2,3-d]pyrimidin-4-one
PubChem CID19004987
Molecular FormulaC15H11N3O
Molecular Weight249.27 g/mol
Exact Mass249.09
IUPAC Name3-[2-(4-methylphenyl)ethynyl]-7H-pyrrolo[2,3-d]pyrimidin-4-one
SMILESCc1ccc(C#Cn2cnc3[nH]ccc3c2=O)cc1
InChIInChI=1S/C15H11N3O/c1-11-2-4-12(5-3-11)7-9-18-10-17-14-13(15(18)19)6-8-16-14/h2-6,8,10,16H,1H3
InChIKeyJUUJFXSNOWWNSA-UHFFFAOYSA-N
XLogP1.89
TPSA50.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.27
LogP ≤ 51.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 3-[2-(4-methylphenyl)ethynyl]-7H-pyrrolo[2,3-d]pyrimidin-4-one?
The IUPAC name of 3-[2-(4-methylphenyl)ethynyl]-7H-pyrrolo[2,3-d]pyrimidin-4-one (CID 19004987) is 3-[2-(4-methylphenyl)ethynyl]-7H-pyrrolo[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 3-[2-(4-methylphenyl)ethynyl]-7H-pyrrolo[2,3-d]pyrimidin-4-one?
The canonical SMILES for 3-[2-(4-methylphenyl)ethynyl]-7H-pyrrolo[2,3-d]pyrimidin-4-one is Cc1ccc(C#Cn2cnc3[nH]ccc3c2=O)cc1.
What is the InChIKey of 3-[2-(4-methylphenyl)ethynyl]-7H-pyrrolo[2,3-d]pyrimidin-4-one?
The InChIKey is JUUJFXSNOWWNSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11N3O/c1-11-2-4-12(5-3-11)7-9-18-10-17-14-13(15(18)19)6-8-16-14/h2-6,8,10,16H,1H3.
What are the key properties of 3-[2-(4-methylphenyl)ethynyl]-7H-pyrrolo[2,3-d]pyrimidin-4-one?
3-[2-(4-methylphenyl)ethynyl]-7H-pyrrolo[2,3-d]pyrimidin-4-one has a molecular weight of 249.27 g/mol, XLogP of 1.89, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(4-methylphenyl)ethynyl]-7H-pyrrolo[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 19004987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).