5-benzyl-6-bromo-1-methylpyrrolo[3,2-d]pyrimidine-2,4-dione

C14H12BrN3O2 — CID 141181553

IUPAC5-benzyl-6-bromo-1-methylpyrrolo[3,2-d]pyrimidine-2,4-dione
SMILESCn1c(=O)[nH]c(=O)c2c1cc(Br)n2Cc1ccccc1
InChIInChI=1S/C14H12BrN3O2/c1-17-10-7-11(15)18(8-9-5-3-2-4-6-9)12(10)13(19)16-14(17)20/h2-7H,8H2,1H3,(H,16,19,20)
InChIKeyPGYVJILLGVTAIS-UHFFFAOYSA-N
MW334.17 g/mol
LogP1.84
Rot. Bonds2

About 5-benzyl-6-bromo-1-methylpyrrolo[3,2-d]pyrimidine-2,4-dione

5-benzyl-6-bromo-1-methylpyrrolo[3,2-d]pyrimidine-2,4-dione (PubChem CID 141181553) has the molecular formula C14H12BrN3O2 and a molecular weight of 334.17 g/mol. Its IUPAC name is 5-benzyl-6-bromo-1-methylpyrrolo[3,2-d]pyrimidine-2,4-dione.

Molecular Properties

Compound Name5-benzyl-6-bromo-1-methylpyrrolo[3,2-d]pyrimidine-2,4-dione
PubChem CID141181553
Molecular FormulaC14H12BrN3O2
Molecular Weight334.17 g/mol
Exact Mass333.01
IUPAC Name5-benzyl-6-bromo-1-methylpyrrolo[3,2-d]pyrimidine-2,4-dione
SMILESCn1c(=O)[nH]c(=O)c2c1cc(Br)n2Cc1ccccc1
InChIInChI=1S/C14H12BrN3O2/c1-17-10-7-11(15)18(8-9-5-3-2-4-6-9)12(10)13(19)16-14(17)20/h2-7H,8H2,1H3,(H,16,19,20)
InChIKeyPGYVJILLGVTAIS-UHFFFAOYSA-N
XLogP1.84
TPSA59.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.17
LogP ≤ 51.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-benzyl-6-bromo-1-methylpyrrolo[3,2-d]pyrimidine-2,4-dione?
The IUPAC name of 5-benzyl-6-bromo-1-methylpyrrolo[3,2-d]pyrimidine-2,4-dione (CID 141181553) is 5-benzyl-6-bromo-1-methylpyrrolo[3,2-d]pyrimidine-2,4-dione.
What is the SMILES notation for 5-benzyl-6-bromo-1-methylpyrrolo[3,2-d]pyrimidine-2,4-dione?
The canonical SMILES for 5-benzyl-6-bromo-1-methylpyrrolo[3,2-d]pyrimidine-2,4-dione is Cn1c(=O)[nH]c(=O)c2c1cc(Br)n2Cc1ccccc1.
What is the InChIKey of 5-benzyl-6-bromo-1-methylpyrrolo[3,2-d]pyrimidine-2,4-dione?
The InChIKey is PGYVJILLGVTAIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12BrN3O2/c1-17-10-7-11(15)18(8-9-5-3-2-4-6-9)12(10)13(19)16-14(17)20/h2-7H,8H2,1H3,(H,16,19,20).
What are the key properties of 5-benzyl-6-bromo-1-methylpyrrolo[3,2-d]pyrimidine-2,4-dione?
5-benzyl-6-bromo-1-methylpyrrolo[3,2-d]pyrimidine-2,4-dione has a molecular weight of 334.17 g/mol, XLogP of 1.84, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-benzyl-6-bromo-1-methylpyrrolo[3,2-d]pyrimidine-2,4-dione is sourced from PubChem (CID 141181553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).