7-[4-(aminomethyl)cyclohexyl]-1-(2-methoxyethyl)-3-methyl-1H,2H,3H,4H-pyrido[2,3-d]pyrimidine-2,4-dione hydrochloride

• ChemBase ID: 62912
• Molecular Formular: C18H27ClN4O3
• Molecular Mass: 382.88498
• Monoisotopic Mass: 382.17716842
• SMILES: n1(c(=O)n(c(=O)c2c1nc(cc2)C1CCC(CC1)CN)C)CCOC.Cl
• Canonical SMILES: COCCn1c2nc(ccc2c(=O)n(c1=O)C)C1CCC(CC1)CN.Cl
• InChI: InChI=1S/C18H26N4O3.ClH/c1-21-17(23)14-7-8-15(13-5-3-12(11-19)4-6-13)20-16(14)22(18(21)24)9-10-25-2;/h7-8,12-13H,3-6,9-11,19H2,1-2H3;1H
• InChIKey: HZKYTBGIPRFPJC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-[4-(aminomethyl)cyclohexyl]-1-(2-methoxyethyl)-3-methyl-1H,2H,3H,4H-pyrido[2,3-d]pyrimidine-2,4-dione hydrochloride
• IUPAC Traditional name: 7-[4-(aminomethyl)cyclohexyl]-1-(2-methoxyethyl)-3-methylpyrido[2,3-d]pyrimidine-2,4-dione hydrochloride
• Synonyms: 7-(4-Aminomethyl-cyclohexyl)-1-(2-methoxy-ethyl)-3-methyl-1H-pyrido[2,3-d]pyrimidine-2,4-dione hydrochloride

Database IDs

• MDL Number: MFCD21606169
• PubChem SID: 162028651
• PubChem CID: 71298901

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.7935388
• LogD (pH = 7.4): -1.3825841
• Log P: 1.230784
• Molar Refractivity: 94.8403 cm^3
• Polarizability: 36.274345 Å^3
• Polar Surface Area: 88.76 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false