7-bromo-5-methyl-3H-pyrrolo[3,2-d]pyrimidin-4-one

C7H6BrN3O — CID 138006237

IUPAC7-bromo-5-methyl-3H-pyrrolo[3,2-d]pyrimidin-4-one
SMILESCn1cc(Br)c2nc[nH]c(=O)c21
InChIInChI=1S/C7H6BrN3O/c1-11-2-4(8)5-6(11)7(12)10-3-9-5/h2-3H,1H3,(H,9,10,12)
InChIKeyJJDUKHJBLQSKPO-UHFFFAOYSA-N
MW228.05 g/mol
LogP1.02
Rot. Bonds

About 7-bromo-5-methyl-3H-pyrrolo[3,2-d]pyrimidin-4-one

7-bromo-5-methyl-3H-pyrrolo[3,2-d]pyrimidin-4-one (PubChem CID 138006237) has the molecular formula C7H6BrN3O and a molecular weight of 228.05 g/mol. Its IUPAC name is 7-bromo-5-methyl-3H-pyrrolo[3,2-d]pyrimidin-4-one.

Molecular Properties

Compound Name7-bromo-5-methyl-3H-pyrrolo[3,2-d]pyrimidin-4-one
PubChem CID138006237
Molecular FormulaC7H6BrN3O
Molecular Weight228.05 g/mol
Exact Mass226.97
IUPAC Name7-bromo-5-methyl-3H-pyrrolo[3,2-d]pyrimidin-4-one
SMILESCn1cc(Br)c2nc[nH]c(=O)c21
InChIInChI=1S/C7H6BrN3O/c1-11-2-4(8)5-6(11)7(12)10-3-9-5/h2-3H,1H3,(H,9,10,12)
InChIKeyJJDUKHJBLQSKPO-UHFFFAOYSA-N
XLogP1.02
TPSA50.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.05
LogP ≤ 51.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 7-bromo-5-methyl-3H-pyrrolo[3,2-d]pyrimidin-4-one?
The IUPAC name of 7-bromo-5-methyl-3H-pyrrolo[3,2-d]pyrimidin-4-one (CID 138006237) is 7-bromo-5-methyl-3H-pyrrolo[3,2-d]pyrimidin-4-one.
What is the SMILES notation for 7-bromo-5-methyl-3H-pyrrolo[3,2-d]pyrimidin-4-one?
The canonical SMILES for 7-bromo-5-methyl-3H-pyrrolo[3,2-d]pyrimidin-4-one is Cn1cc(Br)c2nc[nH]c(=O)c21.
What is the InChIKey of 7-bromo-5-methyl-3H-pyrrolo[3,2-d]pyrimidin-4-one?
The InChIKey is JJDUKHJBLQSKPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6BrN3O/c1-11-2-4(8)5-6(11)7(12)10-3-9-5/h2-3H,1H3,(H,9,10,12).
What are the key properties of 7-bromo-5-methyl-3H-pyrrolo[3,2-d]pyrimidin-4-one?
7-bromo-5-methyl-3H-pyrrolo[3,2-d]pyrimidin-4-one has a molecular weight of 228.05 g/mol, XLogP of 1.02, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-bromo-5-methyl-3H-pyrrolo[3,2-d]pyrimidin-4-one is sourced from PubChem (CID 138006237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).