7-bromo-1,3,4,5-tetrahydropyrimido[1,6-a][1,3,5]triazepine-2,9-dione

C7H7BrN4O2 — CID 82380301

IUPAC7-bromo-1,3,4,5-tetrahydropyrimido[1,6-a][1,3,5]triazepine-2,9-dione
SMILESO=C1NCCn2c(cc(=O)nc2Br)N1
InChIInChI=1S/C7H7BrN4O2/c8-6-11-5(13)3-4-10-7(14)9-1-2-12(4)6/h3H,1-2H2,(H2,9,10,14)
InChIKeyUBEBXFLHXNQNBE-UHFFFAOYSA-N
MW259.06 g/mol
LogP0.14
Rot. Bonds

About 7-bromo-1,3,4,5-tetrahydropyrimido[1,6-a][1,3,5]triazepine-2,9-dione

7-bromo-1,3,4,5-tetrahydropyrimido[1,6-a][1,3,5]triazepine-2,9-dione (PubChem CID 82380301) has the molecular formula C7H7BrN4O2 and a molecular weight of 259.06 g/mol. Its IUPAC name is 7-bromo-1,3,4,5-tetrahydropyrimido[1,6-a][1,3,5]triazepine-2,9-dione.

Molecular Properties

Compound Name7-bromo-1,3,4,5-tetrahydropyrimido[1,6-a][1,3,5]triazepine-2,9-dione
PubChem CID82380301
Molecular FormulaC7H7BrN4O2
Molecular Weight259.06 g/mol
Exact Mass257.98
IUPAC Name7-bromo-1,3,4,5-tetrahydropyrimido[1,6-a][1,3,5]triazepine-2,9-dione
SMILESO=C1NCCn2c(cc(=O)nc2Br)N1
InChIInChI=1S/C7H7BrN4O2/c8-6-11-5(13)3-4-10-7(14)9-1-2-12(4)6/h3H,1-2H2,(H2,9,10,14)
InChIKeyUBEBXFLHXNQNBE-UHFFFAOYSA-N
XLogP0.14
TPSA76.02 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.06
LogP ≤ 50.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 7-bromo-1,3,4,5-tetrahydropyrimido[1,6-a][1,3,5]triazepine-2,9-dione?
The IUPAC name of 7-bromo-1,3,4,5-tetrahydropyrimido[1,6-a][1,3,5]triazepine-2,9-dione (CID 82380301) is 7-bromo-1,3,4,5-tetrahydropyrimido[1,6-a][1,3,5]triazepine-2,9-dione.
What is the SMILES notation for 7-bromo-1,3,4,5-tetrahydropyrimido[1,6-a][1,3,5]triazepine-2,9-dione?
The canonical SMILES for 7-bromo-1,3,4,5-tetrahydropyrimido[1,6-a][1,3,5]triazepine-2,9-dione is O=C1NCCn2c(cc(=O)nc2Br)N1.
What is the InChIKey of 7-bromo-1,3,4,5-tetrahydropyrimido[1,6-a][1,3,5]triazepine-2,9-dione?
The InChIKey is UBEBXFLHXNQNBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7BrN4O2/c8-6-11-5(13)3-4-10-7(14)9-1-2-12(4)6/h3H,1-2H2,(H2,9,10,14).
What are the key properties of 7-bromo-1,3,4,5-tetrahydropyrimido[1,6-a][1,3,5]triazepine-2,9-dione?
7-bromo-1,3,4,5-tetrahydropyrimido[1,6-a][1,3,5]triazepine-2,9-dione has a molecular weight of 259.06 g/mol, XLogP of 0.14, 0 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-bromo-1,3,4,5-tetrahydropyrimido[1,6-a][1,3,5]triazepine-2,9-dione is sourced from PubChem (CID 82380301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).