8-bromo-2-[(2S)-2,5-dihydro-1H-pyrrol-2-yl]-[1]benzofuro[3,2-d]pyrimidine

C14H10BrN3O — CID 141244141

IUPAC8-bromo-2-[(2S)-2,5-dihydro-1H-pyrrol-2-yl]-[1]benzofuro[3,2-d]pyrimidine
SMILESBrc1ccc2oc3cnc([C@@H]4C=CCN4)nc3c2c1
InChIInChI=1S/C14H10BrN3O/c15-8-3-4-11-9(6-8)13-12(19-11)7-17-14(18-13)10-2-1-5-16-10/h1-4,6-7,10,16H,5H2/t10-/m0/s1
InChIKeyUIINALXNXGMFJC-JTQLQIEISA-N
MW316.16 g/mol
LogP3.34
Rot. Bonds1

About 8-bromo-2-[(2S)-2,5-dihydro-1H-pyrrol-2-yl]-[1]benzofuro[3,2-d]pyrimidine

8-bromo-2-[(2S)-2,5-dihydro-1H-pyrrol-2-yl]-[1]benzofuro[3,2-d]pyrimidine (PubChem CID 141244141) has the molecular formula C14H10BrN3O and a molecular weight of 316.16 g/mol. Its IUPAC name is 8-bromo-2-[(2S)-2,5-dihydro-1H-pyrrol-2-yl]-[1]benzofuro[3,2-d]pyrimidine.

Molecular Properties

Compound Name8-bromo-2-[(2S)-2,5-dihydro-1H-pyrrol-2-yl]-[1]benzofuro[3,2-d]pyrimidine
PubChem CID141244141
Molecular FormulaC14H10BrN3O
Molecular Weight316.16 g/mol
Exact Mass315.00
IUPAC Name8-bromo-2-[(2S)-2,5-dihydro-1H-pyrrol-2-yl]-[1]benzofuro[3,2-d]pyrimidine
SMILESBrc1ccc2oc3cnc([C@@H]4C=CCN4)nc3c2c1
InChIInChI=1S/C14H10BrN3O/c15-8-3-4-11-9(6-8)13-12(19-11)7-17-14(18-13)10-2-1-5-16-10/h1-4,6-7,10,16H,5H2/t10-/m0/s1
InChIKeyUIINALXNXGMFJC-JTQLQIEISA-N
XLogP3.34
TPSA50.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.16
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 8-bromo-2-[(2S)-2,5-dihydro-1H-pyrrol-2-yl]-[1]benzofuro[3,2-d]pyrimidine?
The IUPAC name of 8-bromo-2-[(2S)-2,5-dihydro-1H-pyrrol-2-yl]-[1]benzofuro[3,2-d]pyrimidine (CID 141244141) is 8-bromo-2-[(2S)-2,5-dihydro-1H-pyrrol-2-yl]-[1]benzofuro[3,2-d]pyrimidine.
What is the SMILES notation for 8-bromo-2-[(2S)-2,5-dihydro-1H-pyrrol-2-yl]-[1]benzofuro[3,2-d]pyrimidine?
The canonical SMILES for 8-bromo-2-[(2S)-2,5-dihydro-1H-pyrrol-2-yl]-[1]benzofuro[3,2-d]pyrimidine is Brc1ccc2oc3cnc([C@@H]4C=CCN4)nc3c2c1.
What is the InChIKey of 8-bromo-2-[(2S)-2,5-dihydro-1H-pyrrol-2-yl]-[1]benzofuro[3,2-d]pyrimidine?
The InChIKey is UIINALXNXGMFJC-JTQLQIEISA-N. The full InChI is InChI=1S/C14H10BrN3O/c15-8-3-4-11-9(6-8)13-12(19-11)7-17-14(18-13)10-2-1-5-16-10/h1-4,6-7,10,16H,5H2/t10-/m0/s1.
What are the key properties of 8-bromo-2-[(2S)-2,5-dihydro-1H-pyrrol-2-yl]-[1]benzofuro[3,2-d]pyrimidine?
8-bromo-2-[(2S)-2,5-dihydro-1H-pyrrol-2-yl]-[1]benzofuro[3,2-d]pyrimidine has a molecular weight of 316.16 g/mol, XLogP of 3.34, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-bromo-2-[(2S)-2,5-dihydro-1H-pyrrol-2-yl]-[1]benzofuro[3,2-d]pyrimidine is sourced from PubChem (CID 141244141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).