5-(morpholin-4-ylmethyl)-2-sulfanylidene-1,2,3,4-tetrahydropyrimidin-4-one

• ChemBase ID: 43056
• Molecular Formular: C9H13N3O2S
• Molecular Mass: 227.28342
• Monoisotopic Mass: 227.07284767
• SMILES: [nH]1c(=O)c(c[nH]c1=S)CN1CCOCC1
• Canonical SMILES: O=c1[nH]c(=S)[nH]cc1CN1CCOCC1
• InChI: InChI=1S/C9H13N3O2S/c13-8-7(5-10-9(15)11-8)6-12-1-3-14-4-2-12/h5H,1-4,6H2,(H2,10,11,13,15)
• InChIKey: BGEPLLSIVTXHKF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(morpholin-4-ylmethyl)-2-sulfanylidene-1,2,3,4-tetrahydropyrimidin-4-one
• IUPAC Traditional name: 5-(morpholin-4-ylmethyl)-2-sulfanylidene-1,3-dihydropyrimidin-4-one
• Synonyms: 5-[(Morpholin-4-yl)methyl]-4-oxo-1,2,3,4-tetrahydro-2-thioxopyrimidine; 4-[(4-Oxo-1,2,3,4-tetrahydro-2-thioxopyrimidin-5-yl)methyl]morpholine; 2,3-Dihydro-5-[(morpholin-4-yl)methyl]-2-thioxopyrimidin-4(1H)-one; 5-(Morpholinomethyl)-2-thioxo-2,3-dihydro-4(1H)-pyrimidinone

Database IDs

• CAS Number: 89665-74-7
• MDL Number: MFCD01689081
• PubChem SID: 162047819
• PubChem CID: 3021532

CALCULATED PROPERTIES

• Acid pKa: 8.032397
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.3215619
• LogD (pH = 7.4): -0.49739492
• Log P: -0.50124806
• Molar Refractivity: 60.8933 cm^3
• Polarizability: 23.62497 Å^3
• Polar Surface Area: 53.6 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 223 - 224 °C; 223-224°C

Safety Information

• Storage Warning: Harmful/Irritant/Air Sensitive/Store under Argon; IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%