5-iodo-N,N-dimethyl-4-[1-(propan-2-yl)pyrrolidin-2-yl]pyrimidin-2-amine

• ChemBase ID: 62658
• Molecular Formular: C13H21IN4
• Molecular Mass: 360.23711
• Monoisotopic Mass: 360.08109469
• SMILES: n1c(C2N(C(C)C)CCC2)c(cnc1N(C)C)I
• Canonical SMILES: CC(N1CCCC1c1nc(ncc1I)N(C)C)C
• InChI: InChI=1S/C13H21IN4/c1-9(2)18-7-5-6-11(18)12-10(14)8-15-13(16-12)17(3)4/h8-9,11H,5-7H2,1-4H3
• InChIKey: VCMKUWFHLXJWAG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-iodo-N,N-dimethyl-4-[1-(propan-2-yl)pyrrolidin-2-yl]pyrimidin-2-amine
• IUPAC Traditional name: 5-iodo-4-(1-isopropylpyrrolidin-2-yl)-N,N-dimethylpyrimidin-2-amine
• Synonyms: [5-Iodo-4-(1-isopropyl-pyrrolidin-2-yl)-pyrimidin-2-yl]-dimethyl-amine

Database IDs

• MDL Number: MFCD16621968
• PubChem SID: 162028397
• PubChem CID: 66509613

CALCULATED PROPERTIES

• Molar Refractivity: 84.9336 cm^3
• Polarizability: 32.137554 Å^3
• Polar Surface Area: 32.26 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.1322834
• LogD (pH = 7.4): 3.1271405
• Log P: 3.1795151

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false