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

C7H7BrN4O2 — CID 82380300

IUPAC10-bromo-1,3,4,5-tetrahydropyrimido[1,6-a][1,3,5]triazepine-2,9-dione
SMILESO=C1NCCn2cnc(=O)c(Br)c2N1
InChIInChI=1S/C7H7BrN4O2/c8-4-5-11-7(14)9-1-2-12(5)3-10-6(4)13/h3H,1-2H2,(H2,9,11,14)
InChIKeyFDCDFBCJTRSWOA-UHFFFAOYSA-N
MW259.06 g/mol
LogP0.14
Rot. Bonds

About 10-bromo-1,3,4,5-tetrahydropyrimido[1,6-a][1,3,5]triazepine-2,9-dione

10-bromo-1,3,4,5-tetrahydropyrimido[1,6-a][1,3,5]triazepine-2,9-dione (PubChem CID 82380300) has the molecular formula C7H7BrN4O2 and a molecular weight of 259.06 g/mol. Its IUPAC name is 10-bromo-1,3,4,5-tetrahydropyrimido[1,6-a][1,3,5]triazepine-2,9-dione.

Molecular Properties

Compound Name10-bromo-1,3,4,5-tetrahydropyrimido[1,6-a][1,3,5]triazepine-2,9-dione
PubChem CID82380300
Molecular FormulaC7H7BrN4O2
Molecular Weight259.06 g/mol
Exact Mass257.98
IUPAC Name10-bromo-1,3,4,5-tetrahydropyrimido[1,6-a][1,3,5]triazepine-2,9-dione
SMILESO=C1NCCn2cnc(=O)c(Br)c2N1
InChIInChI=1S/C7H7BrN4O2/c8-4-5-11-7(14)9-1-2-12(5)3-10-6(4)13/h3H,1-2H2,(H2,9,11,14)
InChIKeyFDCDFBCJTRSWOA-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 10-bromo-1,3,4,5-tetrahydropyrimido[1,6-a][1,3,5]triazepine-2,9-dione?
The IUPAC name of 10-bromo-1,3,4,5-tetrahydropyrimido[1,6-a][1,3,5]triazepine-2,9-dione (CID 82380300) is 10-bromo-1,3,4,5-tetrahydropyrimido[1,6-a][1,3,5]triazepine-2,9-dione.
What is the SMILES notation for 10-bromo-1,3,4,5-tetrahydropyrimido[1,6-a][1,3,5]triazepine-2,9-dione?
The canonical SMILES for 10-bromo-1,3,4,5-tetrahydropyrimido[1,6-a][1,3,5]triazepine-2,9-dione is O=C1NCCn2cnc(=O)c(Br)c2N1.
What is the InChIKey of 10-bromo-1,3,4,5-tetrahydropyrimido[1,6-a][1,3,5]triazepine-2,9-dione?
The InChIKey is FDCDFBCJTRSWOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7BrN4O2/c8-4-5-11-7(14)9-1-2-12(5)3-10-6(4)13/h3H,1-2H2,(H2,9,11,14).
What are the key properties of 10-bromo-1,3,4,5-tetrahydropyrimido[1,6-a][1,3,5]triazepine-2,9-dione?
10-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 10-bromo-1,3,4,5-tetrahydropyrimido[1,6-a][1,3,5]triazepine-2,9-dione is sourced from PubChem (CID 82380300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).