4-[(3E)-penta-1,3-dien-3-yl]-4,4a-dihydro-1H-pyrrolo[2,3-d]pyrimidine

C11H13N3 — CID 176522358

IUPAC4-[(3E)-penta-1,3-dien-3-yl]-4,4a-dihydro-1H-pyrrolo[2,3-d]pyrimidine
SMILESC=C/C(=C\C)C1N=CNC2=NC=CC21
InChIInChI=1S/C11H13N3/c1-3-8(4-2)10-9-5-6-12-11(9)14-7-13-10/h3-7,9-10H,1H2,2H3,(H,12,13,14)/b8-4+
InChIKeyDAVCOHVWAJXWPB-XBXARRHUSA-N
MW187.25 g/mol
LogP1.66
Rot. Bonds2

About 4-[(3E)-penta-1,3-dien-3-yl]-4,4a-dihydro-1H-pyrrolo[2,3-d]pyrimidine

4-[(3E)-penta-1,3-dien-3-yl]-4,4a-dihydro-1H-pyrrolo[2,3-d]pyrimidine (PubChem CID 176522358) has the molecular formula C11H13N3 and a molecular weight of 187.25 g/mol. Its IUPAC name is 4-[(3E)-penta-1,3-dien-3-yl]-4,4a-dihydro-1H-pyrrolo[2,3-d]pyrimidine.

Molecular Properties

Compound Name4-[(3E)-penta-1,3-dien-3-yl]-4,4a-dihydro-1H-pyrrolo[2,3-d]pyrimidine
PubChem CID176522358
Molecular FormulaC11H13N3
Molecular Weight187.25 g/mol
Exact Mass187.11
IUPAC Name4-[(3E)-penta-1,3-dien-3-yl]-4,4a-dihydro-1H-pyrrolo[2,3-d]pyrimidine
SMILESC=C/C(=C\C)C1N=CNC2=NC=CC21
InChIInChI=1S/C11H13N3/c1-3-8(4-2)10-9-5-6-12-11(9)14-7-13-10/h3-7,9-10H,1H2,2H3,(H,12,13,14)/b8-4+
InChIKeyDAVCOHVWAJXWPB-XBXARRHUSA-N
XLogP1.66
TPSA36.75 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.25
LogP ≤ 51.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[(3E)-penta-1,3-dien-3-yl]-4,4a-dihydro-1H-pyrrolo[2,3-d]pyrimidine?
The IUPAC name of 4-[(3E)-penta-1,3-dien-3-yl]-4,4a-dihydro-1H-pyrrolo[2,3-d]pyrimidine (CID 176522358) is 4-[(3E)-penta-1,3-dien-3-yl]-4,4a-dihydro-1H-pyrrolo[2,3-d]pyrimidine.
What is the SMILES notation for 4-[(3E)-penta-1,3-dien-3-yl]-4,4a-dihydro-1H-pyrrolo[2,3-d]pyrimidine?
The canonical SMILES for 4-[(3E)-penta-1,3-dien-3-yl]-4,4a-dihydro-1H-pyrrolo[2,3-d]pyrimidine is C=C/C(=C\C)C1N=CNC2=NC=CC21.
What is the InChIKey of 4-[(3E)-penta-1,3-dien-3-yl]-4,4a-dihydro-1H-pyrrolo[2,3-d]pyrimidine?
The InChIKey is DAVCOHVWAJXWPB-XBXARRHUSA-N. The full InChI is InChI=1S/C11H13N3/c1-3-8(4-2)10-9-5-6-12-11(9)14-7-13-10/h3-7,9-10H,1H2,2H3,(H,12,13,14)/b8-4+.
What are the key properties of 4-[(3E)-penta-1,3-dien-3-yl]-4,4a-dihydro-1H-pyrrolo[2,3-d]pyrimidine?
4-[(3E)-penta-1,3-dien-3-yl]-4,4a-dihydro-1H-pyrrolo[2,3-d]pyrimidine has a molecular weight of 187.25 g/mol, XLogP of 1.66, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3E)-penta-1,3-dien-3-yl]-4,4a-dihydro-1H-pyrrolo[2,3-d]pyrimidine is sourced from PubChem (CID 176522358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).