chempirical

Isocytosine

C4H5N3OCAS 108-53-2111.10 g/mol

Open in Covalent MOL file
HNNOHHN
Phenol

Properties

Molecular formula
C4H5N3O
Molar mass
111.10 g/mol
Exact mass
111.0433 Da
Melting point
264 °C
logP
-0.41Crippen estimate
Polar surface area
72.8 Ų
H-bond donors / acceptors
3 / 3
Rotatable bonds
0

Hazards

Warning
Irritant (GHS07)

Aggregated from 42 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P264, P264+P265, P270, P280, P301+P317, P305+P351+P338, P330, P337+P317, P501

Identifiers

CAS number
108-53-2
SMILES
N=c1nc(O)cc[nH]1
InChIKey
XQCZBXHVTFVIFE-UHFFFAOYSA-N
InChI
InChI=1S/C4H5N3O/c5-4-6-2-1-3(8)7-4/h1-2H,(H3,5,6,7,8)

Weigh it out

Type any one amount. The others follow from the molar mass.

Names and synonyms

13 names · show all
  • 4(1H)-Pyrimidinone, 2-amino-
  • 2-Amino-4(1H)-pyrimidinone
  • 2-Amino-4-pyrimidone
  • 2-Amino-4-pyrimidinol
  • 2-Amino-4-hydroxypyrimidine
  • 2-Aminouracil
  • NSC 49118
  • 2-Aminopyrimidin-4(3H)-one
  • 2-Amino-3,4-dihydropyrimidin-4-one
  • 2-Amino-6-hydroxypyrimidine
  • 2-Amino-1H-pyrimidin-4-one
  • 2-Amino-1,4-dihydropyrimidin-4-one
  • 2-Amino-1H-pyrimidin-6-one

Work with Isocytosine

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Isotope patternExact mass and the mass spectrum pattern

Similar compounds

2-Amino-4-methylpyrimidine108-52-152 % similar 4-Methoxy-2-pyrimidinamine155-90-847 % similar 2-Amino-6-hydroxy-4(3H)-pyrimidinone56-09-747 % similar 2-Amino-6-chloro-4(1H)-pyrimidinone1194-21-444 % similar 2-Amino-6-methylpyrimidin-4-one3977-29-544 % similar 2-Aminoisocytosine56-06-444 % similar Pyrazol-5-ol137-45-139 % similar 2,6-Dihydroxypyridine626-06-238 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds

Same formula

6-Amino-4(3H)-pyrimidinone1193-22-2 2-Amino-5-hydroxypyrimidine143489-45-6 Cytosine71-30-7

Elsewhere

PubChem CAS Common Chemistry NIST WebBook Wikipedia