4-(dimethoxymethyl)pyrimidin-2-amine

• ChemBase ID: 66390
• Molecular Formular: C7H11N3O2
• Molecular Mass: 169.18114
• Monoisotopic Mass: 169.08512661
• SMILES: Nc1nc(ccn1)C(OC)OC
• Canonical SMILES: COC(c1ccnc(n1)N)OC
• InChI: InChI=1S/C7H11N3O2/c1-11-6(12-2)5-3-4-9-7(8)10-5/h3-4,6H,1-2H3,(H2,8,9,10)
• InChIKey: OQINWXZQCAIVNK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(dimethoxymethyl)pyrimidin-2-amine
• IUPAC Traditional name: 4-(dimethoxymethyl)pyrimidin-2-amine
• Synonyms: 4-Dimethoxymethylpyrimidin-2-ylamine; 4-(dimethoxymethyl)pyrimidin-2-amine

Database IDs

• CAS Number: 165807-05-6
• MDL Number: MFCD05864792
• PubChem SID: 162032128
• PubChem CID: 4913032

CALCULATED PROPERTIES

• Acid pKa: 16.326454
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.20958592
• LogD (pH = 7.4): 0.21121022
• Log P: 0.21123096
• Molar Refractivity: 44.3632 cm^3
• Polarizability: 16.632095 Å^3
• Polar Surface Area: 70.26 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -1.81

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 95+%; 98%