virtualchemistry.org - GROMACS Molecule Database - 6-amino-5-methyl-1H-pyrimidin-2-one

Summary

IUPAC name 6-amino-5-methyl-1H-pyrimidin-2-one
Synonyms 554-01-8, InChI=1S/C5H7N3O/c1-3-2-7-5(9)8-4(3)6/h2H,1H3,(H3,6,7,8,9), 5-methylcytosin
CAS number 554-01-8
ChemSpider ID NA
PubChem ID 65040
Molecular weight 125.13 Da
Formula C₅H₇N₃O
Multiplicity 1
Point group C₁
Symmetry number 1
Rotatable bonds NA
StdInChi InChI=1S/C5H7N3O/c1-3-2-7-5(9)8-4(3)6/h2H,1H3,(H3,6,7,8,9)

Liquid properties

Property Unit T (K) Experiment GAFF-ESP-2012 OPLS CGenFF COSMO-RS kowwin GAFF-ESP XlogP3

Flexible models Hydrogen constrained All bonds constrained.

Gas properties

Property Unit T (K) Experiment G2 G3 G4 CBS-QB3 W1BD W1U B3LYP/aug-cc-pVTZ BS CGenFF GAFF-BCC-2018 GAFF-ESP-2018 AXpp AXpg AXps

Summary

Liquid properties

Gas properties

References