8-bromo-1,3-dimethyl-7-(2-oxopropyl)-4,5-dihydropurine-2,6-dione

C10H13BrN4O3 — CID 3591427

IUPAC8-bromo-1,3-dimethyl-7-(2-oxopropyl)-4,5-dihydropurine-2,6-dione
SMILESCC(=O)CN1C(Br)=NC2C1C(=O)N(C)C(=O)N2C
InChIInChI=1S/C10H13BrN4O3/c1-5(16)4-15-6-7(12-9(15)11)13(2)10(18)14(3)8(6)17/h6-7H,4H2,1-3H3
InChIKeyKKOITUWXCQEYGT-UHFFFAOYSA-N
MW317.14 g/mol
LogP-0.14
Rot. Bonds2

About 8-bromo-1,3-dimethyl-7-(2-oxopropyl)-4,5-dihydropurine-2,6-dione

8-bromo-1,3-dimethyl-7-(2-oxopropyl)-4,5-dihydropurine-2,6-dione (PubChem CID 3591427) has the molecular formula C10H13BrN4O3 and a molecular weight of 317.14 g/mol. Its IUPAC name is 8-bromo-1,3-dimethyl-7-(2-oxopropyl)-4,5-dihydropurine-2,6-dione.

Molecular Properties

Compound Name8-bromo-1,3-dimethyl-7-(2-oxopropyl)-4,5-dihydropurine-2,6-dione
PubChem CID3591427
Molecular FormulaC10H13BrN4O3
Molecular Weight317.14 g/mol
Exact Mass316.02
IUPAC Name8-bromo-1,3-dimethyl-7-(2-oxopropyl)-4,5-dihydropurine-2,6-dione
SMILESCC(=O)CN1C(Br)=NC2C1C(=O)N(C)C(=O)N2C
InChIInChI=1S/C10H13BrN4O3/c1-5(16)4-15-6-7(12-9(15)11)13(2)10(18)14(3)8(6)17/h6-7H,4H2,1-3H3
InChIKeyKKOITUWXCQEYGT-UHFFFAOYSA-N
XLogP-0.14
TPSA73.29 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.14
LogP ≤ 5-0.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 8-bromo-1,3-dimethyl-7-(2-oxopropyl)-4,5-dihydropurine-2,6-dione?
The IUPAC name of 8-bromo-1,3-dimethyl-7-(2-oxopropyl)-4,5-dihydropurine-2,6-dione (CID 3591427) is 8-bromo-1,3-dimethyl-7-(2-oxopropyl)-4,5-dihydropurine-2,6-dione.
What is the SMILES notation for 8-bromo-1,3-dimethyl-7-(2-oxopropyl)-4,5-dihydropurine-2,6-dione?
The canonical SMILES for 8-bromo-1,3-dimethyl-7-(2-oxopropyl)-4,5-dihydropurine-2,6-dione is CC(=O)CN1C(Br)=NC2C1C(=O)N(C)C(=O)N2C.
What is the InChIKey of 8-bromo-1,3-dimethyl-7-(2-oxopropyl)-4,5-dihydropurine-2,6-dione?
The InChIKey is KKOITUWXCQEYGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13BrN4O3/c1-5(16)4-15-6-7(12-9(15)11)13(2)10(18)14(3)8(6)17/h6-7H,4H2,1-3H3.
What are the key properties of 8-bromo-1,3-dimethyl-7-(2-oxopropyl)-4,5-dihydropurine-2,6-dione?
8-bromo-1,3-dimethyl-7-(2-oxopropyl)-4,5-dihydropurine-2,6-dione has a molecular weight of 317.14 g/mol, XLogP of -0.14, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-bromo-1,3-dimethyl-7-(2-oxopropyl)-4,5-dihydropurine-2,6-dione is sourced from PubChem (CID 3591427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).