3-[(E)-hex-3-enyl]-7H-pyrrolo[2,3-d]pyrimidin-4-one

C12H15N3O — CID 122151127

IUPAC3-[(E)-hex-3-enyl]-7H-pyrrolo[2,3-d]pyrimidin-4-one
SMILESCC/C=C/CCn1cnc2[nH]ccc2c1=O
InChIInChI=1S/C12H15N3O/c1-2-3-4-5-8-15-9-14-11-10(12(15)16)6-7-13-11/h3-4,6-7,9,13H,2,5,8H2,1H3/b4-3+
InChIKeyOBNFYHPDZQVKGU-ONEGZZNKSA-N
MW217.27 g/mol
LogP2.08
Rot. Bonds4

About 3-[(E)-hex-3-enyl]-7H-pyrrolo[2,3-d]pyrimidin-4-one

3-[(E)-hex-3-enyl]-7H-pyrrolo[2,3-d]pyrimidin-4-one (PubChem CID 122151127) has the molecular formula C12H15N3O and a molecular weight of 217.27 g/mol. Its IUPAC name is 3-[(E)-hex-3-enyl]-7H-pyrrolo[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name3-[(E)-hex-3-enyl]-7H-pyrrolo[2,3-d]pyrimidin-4-one
PubChem CID122151127
Molecular FormulaC12H15N3O
Molecular Weight217.27 g/mol
Exact Mass217.12
IUPAC Name3-[(E)-hex-3-enyl]-7H-pyrrolo[2,3-d]pyrimidin-4-one
SMILESCC/C=C/CCn1cnc2[nH]ccc2c1=O
InChIInChI=1S/C12H15N3O/c1-2-3-4-5-8-15-9-14-11-10(12(15)16)6-7-13-11/h3-4,6-7,9,13H,2,5,8H2,1H3/b4-3+
InChIKeyOBNFYHPDZQVKGU-ONEGZZNKSA-N
XLogP2.08
TPSA50.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.27
LogP ≤ 52.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[(E)-hex-3-enyl]-7H-pyrrolo[2,3-d]pyrimidin-4-one?
The IUPAC name of 3-[(E)-hex-3-enyl]-7H-pyrrolo[2,3-d]pyrimidin-4-one (CID 122151127) is 3-[(E)-hex-3-enyl]-7H-pyrrolo[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 3-[(E)-hex-3-enyl]-7H-pyrrolo[2,3-d]pyrimidin-4-one?
The canonical SMILES for 3-[(E)-hex-3-enyl]-7H-pyrrolo[2,3-d]pyrimidin-4-one is CC/C=C/CCn1cnc2[nH]ccc2c1=O.
What is the InChIKey of 3-[(E)-hex-3-enyl]-7H-pyrrolo[2,3-d]pyrimidin-4-one?
The InChIKey is OBNFYHPDZQVKGU-ONEGZZNKSA-N. The full InChI is InChI=1S/C12H15N3O/c1-2-3-4-5-8-15-9-14-11-10(12(15)16)6-7-13-11/h3-4,6-7,9,13H,2,5,8H2,1H3/b4-3+.
What are the key properties of 3-[(E)-hex-3-enyl]-7H-pyrrolo[2,3-d]pyrimidin-4-one?
3-[(E)-hex-3-enyl]-7H-pyrrolo[2,3-d]pyrimidin-4-one has a molecular weight of 217.27 g/mol, XLogP of 2.08, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(E)-hex-3-enyl]-7H-pyrrolo[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 122151127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).