4-amino-5-bromo-1,3-diazinan-2-one

C4H8BrN3O — CID 56624234

IUPAC4-amino-5-bromo-1,3-diazinan-2-one
SMILESNC1NC(=O)NCC1Br
InChIInChI=1S/C4H8BrN3O/c5-2-1-7-4(9)8-3(2)6/h2-3H,1,6H2,(H2,7,8,9)
InChIKeyRPHPOLCIBOFZMI-UHFFFAOYSA-N
MW194.03 g/mol
LogP-0.65
Rot. Bonds

About 4-amino-5-bromo-1,3-diazinan-2-one

4-amino-5-bromo-1,3-diazinan-2-one (PubChem CID 56624234) has the molecular formula C4H8BrN3O and a molecular weight of 194.03 g/mol. Its IUPAC name is 4-amino-5-bromo-1,3-diazinan-2-one.

Molecular Properties

Compound Name4-amino-5-bromo-1,3-diazinan-2-one
PubChem CID56624234
Molecular FormulaC4H8BrN3O
Molecular Weight194.03 g/mol
Exact Mass192.99
IUPAC Name4-amino-5-bromo-1,3-diazinan-2-one
SMILESNC1NC(=O)NCC1Br
InChIInChI=1S/C4H8BrN3O/c5-2-1-7-4(9)8-3(2)6/h2-3H,1,6H2,(H2,7,8,9)
InChIKeyRPHPOLCIBOFZMI-UHFFFAOYSA-N
XLogP-0.65
TPSA67.15 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.03
LogP ≤ 5-0.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

(4S,4aS,8aS)-4-methyl-1,3,4,4a,5,6,8,8a-octahydropyrimido[4,5-d]pyrimidine-2,7-dione
CID 92508884
(4S)-4-(2,3,4,5,6-pentamethylphenyl)imidazolidin-2-one
CID 171252803
4-methoxy-5-methyl-1,3-diazinan-2-one
CID 55287477
(4S)-4-(trifluoromethyl)imidazolidin-2-one
CID 91927657
5-amino-6-methyl-1,2,4-triazinan-3-one
CID 91270035
4-amino-1,3,5-triazinan-2-one;hydrate
CID 73449560
(4R)-4-(trifluoromethyl)imidazolidin-2-one
CID 99718576
2-oxoimidazolidine-4-carbohydrazide
CID 70566871
4,9,14-tris[2-(methylamino)ethyl]-1,3,6,8,11,13-hexazacyclopentadecane-2,7,12-trione
CID 59409014
2,3,3a,4,6,6a-hexahydro-1H-imidazo[4,5-d]imidazol-5-one
CID 15040712
4-cycloheptylimidazolidin-2-one
CID 105440190
(3R,6R)-3-amino-6-methylazepan-2-one
CID 129453135

Frequently Asked Questions

What is the IUPAC name of 4-amino-5-bromo-1,3-diazinan-2-one?
The IUPAC name of 4-amino-5-bromo-1,3-diazinan-2-one (CID 56624234) is 4-amino-5-bromo-1,3-diazinan-2-one.
What is the SMILES notation for 4-amino-5-bromo-1,3-diazinan-2-one?
The canonical SMILES for 4-amino-5-bromo-1,3-diazinan-2-one is NC1NC(=O)NCC1Br.
What is the InChIKey of 4-amino-5-bromo-1,3-diazinan-2-one?
The InChIKey is RPHPOLCIBOFZMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H8BrN3O/c5-2-1-7-4(9)8-3(2)6/h2-3H,1,6H2,(H2,7,8,9).
What are the key properties of 4-amino-5-bromo-1,3-diazinan-2-one?
4-amino-5-bromo-1,3-diazinan-2-one has a molecular weight of 194.03 g/mol, XLogP of -0.65, 0 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-5-bromo-1,3-diazinan-2-one is sourced from PubChem (CID 56624234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).