5-bromo-1H-pyrimidine-2,4-dione;1,7-dihydropurin-6-one

C9H7BrN6O3 — CID 174940134

IUPAC5-bromo-1H-pyrimidine-2,4-dione;1,7-dihydropurin-6-one
SMILESO=c1[nH]cc(Br)c(=O)[nH]1.O=c1[nH]cnc2nc[nH]c12
InChIInChI=1S/C5H4N4O.C4H3BrN2O2/c10-5-3-4(7-1-6-3)8-2-9-5;5-2-1-6-4(9)7-3(2)8/h1-2H,(H2,6,7,8,9,10);1H,(H2,6,7,8,9)
InChIKeyYNZLCLZPFPUSHH-UHFFFAOYSA-N
MW327.10 g/mol
LogP-0.53
Rot. Bonds

About 5-bromo-1H-pyrimidine-2,4-dione;1,7-dihydropurin-6-one

5-bromo-1H-pyrimidine-2,4-dione;1,7-dihydropurin-6-one (PubChem CID 174940134) has the molecular formula C9H7BrN6O3 and a molecular weight of 327.10 g/mol. Its IUPAC name is 5-bromo-1H-pyrimidine-2,4-dione;1,7-dihydropurin-6-one.

Molecular Properties

Compound Name5-bromo-1H-pyrimidine-2,4-dione;1,7-dihydropurin-6-one
PubChem CID174940134
Molecular FormulaC9H7BrN6O3
Molecular Weight327.10 g/mol
Exact Mass325.98
IUPAC Name5-bromo-1H-pyrimidine-2,4-dione;1,7-dihydropurin-6-one
SMILESO=c1[nH]cc(Br)c(=O)[nH]1.O=c1[nH]cnc2nc[nH]c12
InChIInChI=1S/C5H4N4O.C4H3BrN2O2/c10-5-3-4(7-1-6-3)8-2-9-5;5-2-1-6-4(9)7-3(2)8/h1-2H,(H2,6,7,8,9,10);1H,(H2,6,7,8,9)
InChIKeyYNZLCLZPFPUSHH-UHFFFAOYSA-N
XLogP-0.53
TPSA140.15 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.10
LogP ≤ 5-0.53
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Analyze 5-bromo-1H-pyrimidine-2,4-dione;1,7-dihydropurin-6-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1,7-dihydropurin-6-one
CID 135546991
azane;1,7-dihydropurin-6-one
CID 158320966
2-[4-(6-oxo-1,7-dihydropurin-2-yl)butyl]-1,7-dihydropurin-6-one
CID 137190272
3,5-dihydropteridine-4,6-dione
CID 135755313
1,7-dihydropurin-6-one;3,7-dihydropurin-2-one
CID 159116799
2-amino-1,7-dihydropurin-6-one;5-methyl-1H-pyrimidine-2,4-dione;phosphoric acid
CID 159240828
2-chloro-1,7-dihydropurin-6-one
CID 135421792
2-chloro-1,7-dihydropurin-6-one
CID 160598455
2-methyl-1,7-dihydropurin-6-one
CID 135449674
6-oxo-1,7-dihydropurine-8-sulfonamide
CID 135422177
CID 135997841
CID 135997841
sodium 6-oxo-1,7-dihydropurine-2-thiolate
CID 135547004

Frequently Asked Questions

What is the IUPAC name of 5-bromo-1H-pyrimidine-2,4-dione;1,7-dihydropurin-6-one?
The IUPAC name of 5-bromo-1H-pyrimidine-2,4-dione;1,7-dihydropurin-6-one (CID 174940134) is 5-bromo-1H-pyrimidine-2,4-dione;1,7-dihydropurin-6-one.
What is the SMILES notation for 5-bromo-1H-pyrimidine-2,4-dione;1,7-dihydropurin-6-one?
The canonical SMILES for 5-bromo-1H-pyrimidine-2,4-dione;1,7-dihydropurin-6-one is O=c1[nH]cc(Br)c(=O)[nH]1.O=c1[nH]cnc2nc[nH]c12.
What is the InChIKey of 5-bromo-1H-pyrimidine-2,4-dione;1,7-dihydropurin-6-one?
The InChIKey is YNZLCLZPFPUSHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H4N4O.C4H3BrN2O2/c10-5-3-4(7-1-6-3)8-2-9-5;5-2-1-6-4(9)7-3(2)8/h1-2H,(H2,6,7,8,9,10);1H,(H2,6,7,8,9).
What are the key properties of 5-bromo-1H-pyrimidine-2,4-dione;1,7-dihydropurin-6-one?
5-bromo-1H-pyrimidine-2,4-dione;1,7-dihydropurin-6-one has a molecular weight of 327.10 g/mol, XLogP of -0.53, 0 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-1H-pyrimidine-2,4-dione;1,7-dihydropurin-6-one is sourced from PubChem (CID 174940134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).