5-bromo-6-pyrrolo[3,2-d]pyrimidin-5-yl-1H-pyrimidine-2-thione

C10H6BrN5S — CID 164513494

IUPAC5-bromo-6-pyrrolo[3,2-d]pyrimidin-5-yl-1H-pyrimidine-2-thione
SMILESS=c1ncc(Br)c(-n2ccc3ncncc32)[nH]1
InChIInChI=1S/C10H6BrN5S/c11-6-3-13-10(17)15-9(6)16-2-1-7-8(16)4-12-5-14-7/h1-5H,(H,13,15,17)
InChIKeyBCVLWVLOWILIOU-UHFFFAOYSA-N
MW308.16 g/mol
LogP2.64
Rot. Bonds1

About 5-bromo-6-pyrrolo[3,2-d]pyrimidin-5-yl-1H-pyrimidine-2-thione

5-bromo-6-pyrrolo[3,2-d]pyrimidin-5-yl-1H-pyrimidine-2-thione (PubChem CID 164513494) has the molecular formula C10H6BrN5S and a molecular weight of 308.16 g/mol. Its IUPAC name is 5-bromo-6-pyrrolo[3,2-d]pyrimidin-5-yl-1H-pyrimidine-2-thione.

Molecular Properties

Compound Name5-bromo-6-pyrrolo[3,2-d]pyrimidin-5-yl-1H-pyrimidine-2-thione
PubChem CID164513494
Molecular FormulaC10H6BrN5S
Molecular Weight308.16 g/mol
Exact Mass306.95
IUPAC Name5-bromo-6-pyrrolo[3,2-d]pyrimidin-5-yl-1H-pyrimidine-2-thione
SMILESS=c1ncc(Br)c(-n2ccc3ncncc32)[nH]1
InChIInChI=1S/C10H6BrN5S/c11-6-3-13-10(17)15-9(6)16-2-1-7-8(16)4-12-5-14-7/h1-5H,(H,13,15,17)
InChIKeyBCVLWVLOWILIOU-UHFFFAOYSA-N
XLogP2.64
TPSA59.39 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.16
LogP ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-6-pyrrolo[3,2-d]pyrimidin-5-yl-1H-pyrimidine-2-thione?
The IUPAC name of 5-bromo-6-pyrrolo[3,2-d]pyrimidin-5-yl-1H-pyrimidine-2-thione (CID 164513494) is 5-bromo-6-pyrrolo[3,2-d]pyrimidin-5-yl-1H-pyrimidine-2-thione.
What is the SMILES notation for 5-bromo-6-pyrrolo[3,2-d]pyrimidin-5-yl-1H-pyrimidine-2-thione?
The canonical SMILES for 5-bromo-6-pyrrolo[3,2-d]pyrimidin-5-yl-1H-pyrimidine-2-thione is S=c1ncc(Br)c(-n2ccc3ncncc32)[nH]1.
What is the InChIKey of 5-bromo-6-pyrrolo[3,2-d]pyrimidin-5-yl-1H-pyrimidine-2-thione?
The InChIKey is BCVLWVLOWILIOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H6BrN5S/c11-6-3-13-10(17)15-9(6)16-2-1-7-8(16)4-12-5-14-7/h1-5H,(H,13,15,17).
What are the key properties of 5-bromo-6-pyrrolo[3,2-d]pyrimidin-5-yl-1H-pyrimidine-2-thione?
5-bromo-6-pyrrolo[3,2-d]pyrimidin-5-yl-1H-pyrimidine-2-thione has a molecular weight of 308.16 g/mol, XLogP of 2.64, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-6-pyrrolo[3,2-d]pyrimidin-5-yl-1H-pyrimidine-2-thione is sourced from PubChem (CID 164513494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).