EDM
- Molecular formula
- C9 H13 N3 O2 S
- Molecular weight (g/mol)
- 227.29
- Classification
- LIKELY_SYNTHETIC
Related PDB structures · 1
Names & identifiers
- IUPAC name
- 6-ethenyl-N,N-dimethyl-2-(methylsulfonyl)pyrimidin-4-amine
- SMILES
- CN(C)c1cc(nc(n1)S(=O)(=O)C)C=C
- Isomeric SMILES
- CN(C)c1cc(nc(n1)S(=O)(=O)C)C=C
- InChI
- InChI=1S/C9H13N3O2S/c1-5-7-6-8(12(2)3)11-9(10-7)15(4,13)14/h5-6H,1H2,2-4H3
- InChIKey
- LWXYVFFCCMAZFC-UHFFFAOYSA-N
Chemical & physical properties
- HBA
- 5
- HBD
- 0
- TPSA (Ų)
- 63.16
- cLogP
- 0.59
- Chiral atoms
- 0
- Molar refractivity
- 59.56
- Rings
- 1
- Aromatic rings
- 1
- Fraction Csp³
- 0.33
- Formal charge
- 0
Calculated properties
QED0.707
NPScore-0.329821916
SAScore7.139610889