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

C15H11N3O2 — CID 19005036

IUPAC3-[2-(4-methoxyphenyl)ethynyl]-7H-pyrrolo[2,3-d]pyrimidin-4-one
SMILESCOc1ccc(C#Cn2cnc3[nH]ccc3c2=O)cc1
InChIInChI=1S/C15H11N3O2/c1-20-12-4-2-11(3-5-12)7-9-18-10-17-14-13(15(18)19)6-8-16-14/h2-6,8,10,16H,1H3
InChIKeyBAPHNYDCJAFYCT-UHFFFAOYSA-N
MW265.27 g/mol
LogP1.59
Rot. Bonds1

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

3-[2-(4-methoxyphenyl)ethynyl]-7H-pyrrolo[2,3-d]pyrimidin-4-one (PubChem CID 19005036) has the molecular formula C15H11N3O2 and a molecular weight of 265.27 g/mol. Its IUPAC name is 3-[2-(4-methoxyphenyl)ethynyl]-7H-pyrrolo[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name3-[2-(4-methoxyphenyl)ethynyl]-7H-pyrrolo[2,3-d]pyrimidin-4-one
PubChem CID19005036
Molecular FormulaC15H11N3O2
Molecular Weight265.27 g/mol
Exact Mass265.09
IUPAC Name3-[2-(4-methoxyphenyl)ethynyl]-7H-pyrrolo[2,3-d]pyrimidin-4-one
SMILESCOc1ccc(C#Cn2cnc3[nH]ccc3c2=O)cc1
InChIInChI=1S/C15H11N3O2/c1-20-12-4-2-11(3-5-12)7-9-18-10-17-14-13(15(18)19)6-8-16-14/h2-6,8,10,16H,1H3
InChIKeyBAPHNYDCJAFYCT-UHFFFAOYSA-N
XLogP1.59
TPSA59.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.27
LogP ≤ 51.59
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 3-[2-(4-methoxyphenyl)ethynyl]-7H-pyrrolo[2,3-d]pyrimidin-4-one?
The IUPAC name of 3-[2-(4-methoxyphenyl)ethynyl]-7H-pyrrolo[2,3-d]pyrimidin-4-one (CID 19005036) is 3-[2-(4-methoxyphenyl)ethynyl]-7H-pyrrolo[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 3-[2-(4-methoxyphenyl)ethynyl]-7H-pyrrolo[2,3-d]pyrimidin-4-one?
The canonical SMILES for 3-[2-(4-methoxyphenyl)ethynyl]-7H-pyrrolo[2,3-d]pyrimidin-4-one is COc1ccc(C#Cn2cnc3[nH]ccc3c2=O)cc1.
What is the InChIKey of 3-[2-(4-methoxyphenyl)ethynyl]-7H-pyrrolo[2,3-d]pyrimidin-4-one?
The InChIKey is BAPHNYDCJAFYCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11N3O2/c1-20-12-4-2-11(3-5-12)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-methoxyphenyl)ethynyl]-7H-pyrrolo[2,3-d]pyrimidin-4-one?
3-[2-(4-methoxyphenyl)ethynyl]-7H-pyrrolo[2,3-d]pyrimidin-4-one has a molecular weight of 265.27 g/mol, XLogP of 1.59, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(4-methoxyphenyl)ethynyl]-7H-pyrrolo[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 19005036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).