3-[3-(dimethylamino)propyl]-1,2,3,4-tetrahydroquinazoline-2,4-dione

• ChemBase ID: 222099
• Molecular Formular: C13H17N3O2
• Molecular Mass: 247.29298
• Monoisotopic Mass: 247.1320768
• SMILES: n1(c(=O)[nH]c2c(c1=O)cccc2)CCCN(C)C
• Canonical SMILES: CN(CCCn1c(=O)[nH]c2c(c1=O)cccc2)C
• InChI: InChI=1S/C13H17N3O2/c1-15(2)8-5-9-16-12(17)10-6-3-4-7-11(10)14-13(16)18/h3-4,6-7H,5,8-9H2,1-2H3,(H,14,18)
• InChIKey: IIVJEIJFIWHRMN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[3-(dimethylamino)propyl]-1,2,3,4-tetrahydroquinazoline-2,4-dione
• IUPAC Traditional name: 3-[3-(dimethylamino)propyl]-1H-quinazoline-2,4-dione

Database IDs

• PubChem SID: 164278009
• PubChem CID: 12566062

CALCULATED PROPERTIES

• Acid pKa: 11.432223
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.6242406
• LogD (pH = 7.4): -0.19236124
• Log P: 1.6992279
• Molar Refractivity: 71.5573 cm^3
• Polarizability: 26.21073 Å^3
• Polar Surface Area: 52.65 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds